Mercurial > repos > bgruening > ctb_im_rxn_smarts_filter

comparison test-data/rxn_maker_output1.sdf @ 0:ce27129127e0 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:26:16 -0400
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children
comparison
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-1:000000000000 0:ce27129127e0
1
2 RDKit 2D
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255
256 RDKit 2D
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298 RDKit 2D
299
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338 RDKit 2D
339
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376 RDKit 2D
377
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408 RDKit 2D
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488 RDKit 2D
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500 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
501 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
502 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
503 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
504 1 2 3 0
505 2 3 1 0
506 3 4 2 0
507 4 5 1 0
508 5 6 2 0
509 6 7 1 0
510 7 8 2 0
511 8 9 1 0
512 9 10 2 0
513 9 11 2 0
514 9 12 1 0
515 12 13 1 0
516 8 3 1 0
517 M END
518 $$$$
519
520 RDKit 2D
521
522 18 18 0 0 0 0 0 0 0 0999 V2000
523 -0.2593 -3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
524 -1.2362 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
525 -2.2132 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
526 -3.6874 -1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
527 -4.6644 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
528 -4.1672 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
529 -2.6930 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
530 -1.7160 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
531 -0.2418 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
532 -0.5188 2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
533 0.0352 -0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
534 1.2324 1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
535 2.2094 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
536 1.7122 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
537 3.6836 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
538 5.1578 0.5286 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
539 3.9606 -1.2226 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
540 3.4066 1.7258 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
541 1 2 3 0
542 2 3 1 0
543 3 4 2 0
544 4 5 1 0
545 5 6 2 0
546 6 7 1 0
547 7 8 2 0
548 8 9 1 0
549 9 10 2 0
550 9 11 2 0
551 9 12 1 0
552 12 13 1 0
553 13 14 2 0
554 13 15 1 0
555 15 16 1 0
556 15 17 1 0
557 15 18 1 0
558 8 3 1 0
559 M END
560 $$$$
561
562 RDKit 2D
563
564 17 17 0 0 0 0 0 0 0 0999 V2000
565 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
566 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
567 4.3802 -1.7261 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
568 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
569 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
570 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
571 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
572 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
573 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
574 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
575 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
576 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
577 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
578 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
579 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
580 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
581 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
582 1 2 1 0
583 2 3 1 0
584 2 4 1 0
585 4 5 2 0
586 4 6 1 0
587 6 7 1 0
588 7 8 2 0
589 7 9 2 0
590 7 10 1 0
591 10 11 2 0
592 11 12 1 0
593 12 13 2 0
594 13 14 1 0
595 14 15 2 0
596 15 16 1 0
597 16 17 3 0
598 15 10 1 0
599 M END
600 $$$$
601
602 RDKit 2D
603
604 17 17 0 0 0 0 0 0 0 0999 V2000
605 -0.6283 -3.2037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
606 -1.5819 -2.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
607 -2.5355 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
608 -4.0150 -1.1348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
609 -4.9686 0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
610 -4.4427 1.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
611 -2.9631 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
612 -2.0095 0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
613 -0.5300 0.7637 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
614 -0.7769 2.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
615 -0.2831 -0.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
616 0.9495 1.0106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
617 1.9031 -0.1472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
618 3.3827 0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
619 4.8622 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
620 6.3418 0.5934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
621 7.2953 -0.5644 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
622 1 2 3 0
623 2 3 1 0
624 3 4 2 0
625 4 5 1 0
626 5 6 2 0
627 6 7 1 0
628 7 8 2 0
629 8 9 1 0
630 9 10 2 0
631 9 11 2 0
632 9 12 1 0
633 12 13 1 0
634 13 14 1 0
635 14 15 3 0
636 15 16 1 0
637 16 17 1 0
638 8 3 1 0
639 M END
640 $$$$
641
642 RDKit 2D
643
644 16 16 0 0 0 0 0 0 0 0999 V2000
645 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
646 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
647 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
648 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
649 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
650 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
651 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
652 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
653 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
654 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
655 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
656 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
657 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
658 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
659 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
660 5.2051 -0.1969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
661 1 2 3 0
662 2 3 1 0
663 3 4 2 0
664 4 5 1 0
665 5 6 2 0
666 6 7 1 0
667 7 8 2 0
668 8 9 1 0
669 9 10 2 0
670 9 11 2 0
671 9 12 1 0
672 12 13 1 0
673 13 14 2 0
674 13 15 1 0
675 15 16 1 0
676 8 3 1 0
677 M END
678 $$$$
679
680 RDKit 2D
681
682 17 17 0 0 0 0 0 0 0 0999 V2000
683 0.1342 -2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
684 -0.9491 -1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
685 -2.0324 -0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
686 -3.4726 -1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
687 -4.5559 -0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
688 -4.1991 1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
689 -2.7589 1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
690 -1.6756 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
691 -0.2354 0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
692 -0.6549 2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
693 0.1840 -0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
694 1.2047 1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
695 2.2881 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
696 1.9312 -1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
697 3.7282 0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
698 4.8116 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
699 6.2517 0.1494 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
700 1 2 3 0
701 2 3 1 0
702 3 4 2 0
703 4 5 1 0
704 5 6 2 0
705 6 7 1 0
706 7 8 2 0
707 8 9 1 0
708 9 10 2 0
709 9 11 2 0
710 9 12 1 0
711 12 13 1 0
712 13 14 2 0
713 13 15 1 0
714 15 16 1 0
715 16 17 1 0
716 8 3 1 0
717 M END
718 $$$$
719
720 RDKit 2D
721
722 16 16 0 0 0 0 0 0 0 0999 V2000
723 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
724 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
725 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
726 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
727 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
728 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
729 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
730 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
731 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
732 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
733 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
734 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
735 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
736 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
737 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
738 6.3728 -0.0408 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
739 1 2 3 0
740 2 3 1 0
741 3 4 2 0
742 4 5 1 0
743 5 6 2 0
744 6 7 1 0
745 7 8 2 0
746 8 9 1 0
747 9 10 2 0
748 9 11 2 0
749 9 12 1 0
750 12 13 1 0
751 13 14 1 0
752 14 15 1 0
753 15 16 1 0
754 8 3 1 0
755 M END
756 $$$$
757
758 RDKit 2D
759
760 15 15 0 0 0 0 0 0 0 0999 V2000
761 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
762 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
763 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
764 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
765 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
766 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
767 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
768 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
769 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
770 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
771 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
772 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
773 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
774 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
775 5.3482 -0.4549 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
776 1 2 3 0
777 2 3 1 0
778 3 4 2 0
779 4 5 1 0
780 5 6 2 0
781 6 7 1 0
782 7 8 2 0
783 8 9 1 0
784 9 10 2 0
785 9 11 2 0
786 9 12 1 0
787 12 13 1 0
788 13 14 1 0
789 14 15 1 0
790 8 3 1 0
791 M END
792 $$$$
793
794 RDKit 2D
795
796 17 17 0 0 0 0 0 0 0 0999 V2000
797 0.4962 -2.7330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
798 -0.7467 -1.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
799 -1.9896 -1.0535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
800 -3.3383 -1.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
801 -4.5812 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
802 -4.4754 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
803 -3.1267 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
804 -1.8838 0.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
805 -0.5351 1.0993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
806 -1.1917 2.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
807 0.1214 -0.2494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
808 0.8136 1.7558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
809 2.0565 0.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
810 3.4052 1.5726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
811 4.6481 0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
812 4.5423 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
813 5.7852 -1.6031 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
814 1 2 3 0
815 2 3 1 0
816 3 4 2 0
817 4 5 1 0
818 5 6 2 0
819 6 7 1 0
820 7 8 2 0
821 8 9 1 0
822 9 10 2 0
823 9 11 2 0
824 9 12 1 0
825 12 13 1 0
826 13 14 1 0
827 14 15 2 0
828 15 16 1 0
829 16 17 1 0
830 8 3 1 0
831 M END
832 $$$$
833
834 RDKit 2D
835
836 19 19 0 0 0 0 0 0 0 0999 V2000
837 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
838 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
839 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
840 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
841 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
842 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
843 2.5996 2.2003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
844 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
845 -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
846 -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
847 -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
848 -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
849 -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
850 -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
851 -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
852 -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
853 -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
854 -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
855 -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
856 1 2 1 0
857 2 3 1 0
858 3 4 2 0
859 3 5 1 0
860 5 6 1 1
861 6 7 1 0
862 5 8 1 0
863 8 9 1 0
864 9 10 2 0
865 9 11 2 0
866 9 12 1 0
867 12 13 2 0
868 13 14 1 0
869 14 15 2 0
870 15 16 1 0
871 16 17 2 0
872 17 18 1 0
873 18 19 3 0
874 17 12 1 0
875 M END
876 $$$$
877
878 RDKit 2D
879
880 18 18 0 0 0 0 0 0 0 0999 V2000
881 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
882 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
883 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
884 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
885 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
886 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
887 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
888 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
889 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
890 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
891 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
892 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
893 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
894 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
895 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
896 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
897 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
898 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
899 1 2 3 0
900 2 3 1 0
901 3 4 2 0
902 4 5 1 0
903 5 6 2 0
904 6 7 1 0
905 7 8 2 0
906 8 9 1 0
907 9 10 2 0
908 9 11 2 0
909 9 12 1 0
910 12 13 1 0
911 13 14 1 6
912 14 15 1 0
913 13 16 1 0
914 16 17 2 0
915 16 18 1 0
916 8 3 1 0
917 M END
918 $$$$
919
920 RDKit 2D
921
922 18 18 0 0 0 0 0 0 0 0999 V2000
923 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
924 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
925 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
926 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
927 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
928 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
929 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
930 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
931 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
932 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
933 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
934 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
935 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
936 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
937 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
938 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
939 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
940 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
941 1 2 3 0
942 2 3 1 0
943 3 4 2 0
944 4 5 1 0
945 5 6 2 0
946 6 7 1 0
947 7 8 2 0
948 8 9 1 0
949 9 10 2 0
950 9 11 2 0
951 9 12 1 0
952 12 13 1 0
953 13 14 1 6
954 14 15 1 0
955 13 16 1 0
956 16 17 2 0
957 16 18 1 0
958 8 3 1 0
959 M END
960 $$$$
961
962 RDKit 2D
963
964 19 19 0 0 0 0 0 0 0 0999 V2000
965 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
966 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
967 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
968 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
969 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
970 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
971 2.5996 2.2003 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
972 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
973 -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
974 -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
975 -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
976 -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
977 -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
978 -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
979 -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
980 -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
981 -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
982 -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
983 -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
984 1 2 1 0
985 2 3 1 0
986 3 4 2 0
987 3 5 1 0
988 5 6 1 6
989 6 7 1 0
990 5 8 1 0
991 8 9 1 0
992 9 10 2 0
993 9 11 2 0
994 9 12 1 0
995 12 13 2 0
996 13 14 1 0
997 14 15 2 0
998 15 16 1 0
999 16 17 2 0
1000 17 18 1 0
1001 18 19 3 0
1002 17 12 1 0
1003 M END
1004 $$$$
1005
1006 RDKit 2D
1007
1008 18 18 0 0 0 0 0 0 0 0999 V2000
1009 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1010 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1011 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1012 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1013 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1014 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1015 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1016 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1017 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1018 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1019 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1020 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1021 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1022 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1023 2.9308 -2.1923 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1024 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1025 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1026 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1027 1 2 3 0
1028 2 3 1 0
1029 3 4 2 0
1030 4 5 1 0
1031 5 6 2 0
1032 6 7 1 0
1033 7 8 2 0
1034 8 9 1 0
1035 9 10 2 0
1036 9 11 2 0
1037 9 12 1 0
1038 12 13 1 0
1039 13 14 1 1
1040 14 15 1 0
1041 13 16 1 0
1042 16 17 2 0
1043 16 18 1 0
1044 8 3 1 0
1045 M END
1046 $$$$
1047
1048 RDKit 2D
1049
1050 16 16 0 0 0 0 0 0 0 0999 V2000
1051 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1052 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1053 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1054 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1055 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1056 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1057 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1058 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1059 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1060 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1061 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1062 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1063 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1064 2.3353 -1.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1065 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1066 5.2051 -0.1969 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1067 1 2 3 0
1068 2 3 1 0
1069 3 4 2 0
1070 4 5 1 0
1071 5 6 2 0
1072 6 7 1 0
1073 7 8 2 0
1074 8 9 1 0
1075 9 10 2 0
1076 9 11 2 0
1077 9 12 1 0
1078 12 13 1 0
1079 13 14 1 0
1080 13 15 2 3
1081 15 16 1 0
1082 8 3 1 0
1083 M END
1084 $$$$
1085
1086 RDKit 2D
1087
1088 17 17 0 0 0 0 0 0 0 0999 V2000
1089 3.3703 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1090 2.1995 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1091 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1092 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1093 4.9943 -0.3079 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1094 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1095 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1096 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1097 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1098 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1099 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1100 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1101 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1102 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1103 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1104 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1105 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1106 1 2 1 0
1107 2 3 1 0
1108 3 4 2 3
1109 4 5 1 0
1110 3 6 1 0
1111 6 7 1 0
1112 7 8 2 0
1113 7 9 2 0
1114 7 10 1 0
1115 10 11 2 0
1116 11 12 1 0
1117 12 13 2 0
1118 13 14 1 0
1119 14 15 2 0
1120 15 16 1 0
1121 16 17 3 0
1122 15 10 1 0
1123 M END
1124 $$$$
1125
1126 RDKit 2D
1127
1128 22 23 0 0 0 0 0 0 0 0999 V2000
1129 -1.9851 -3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1130 -2.8150 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1131 -3.6450 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1132 -5.1420 -0.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1133 -5.9720 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1134 -5.3049 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1135 -3.8078 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1136 -2.9779 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1137 -1.4808 0.7353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1138 -1.5748 2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1139 -1.3868 -0.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1140 0.0162 0.8293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1141 0.8462 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1142 0.1791 -1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1143 2.3432 -0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1144 3.1732 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1145 4.6702 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1146 5.3373 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1147 6.8344 -0.0441 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1148 4.5074 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1149 5.1745 2.4548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1150 3.0103 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1151 1 2 3 0
1152 2 3 1 0
1153 3 4 2 0
1154 4 5 1 0
1155 5 6 2 0
1156 6 7 1 0
1157 7 8 2 0
1158 8 9 1 0
1159 9 10 2 0
1160 9 11 2 0
1161 9 12 1 0
1162 12 13 1 0
1163 13 14 2 0
1164 13 15 1 0
1165 15 16 2 0
1166 16 17 1 0
1167 17 18 2 0
1168 18 19 1 0
1169 18 20 1 0
1170 20 21 1 0
1171 20 22 2 0
1172 8 3 1 0
1173 22 15 1 0
1174 M END
1175 $$$$
1176
1177 RDKit 2D
1178
1179 22 23 0 0 0 0 0 0 0 0999 V2000
1180 0.2400 -2.3772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1181 -1.0957 -1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1182 -2.4314 -1.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1183 -3.6904 -1.8274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1184 -5.0261 -1.1448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1185 -5.1028 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1186 -3.8438 1.1686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1187 -2.5081 0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1188 -1.2491 1.3015 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1189 -2.0646 2.5605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1190 -0.4337 0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1191 0.0099 2.1169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1192 1.3456 1.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1193 1.4223 -0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1194 2.7579 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1195 2.8346 -2.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1196 4.1703 -2.9270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1197 1.5756 -3.0598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1198 4.0169 0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1199 3.9402 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1200 2.6045 2.2498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1201 2.5278 3.7478 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1202 1 2 3 0
1203 2 3 1 0
1204 3 4 2 0
1205 4 5 1 0
1206 5 6 2 0
1207 6 7 1 0
1208 7 8 2 0
1209 8 9 1 0
1210 9 10 2 0
1211 9 11 2 0
1212 9 12 1 0
1213 12 13 1 0
1214 13 14 2 0
1215 14 15 1 0
1216 15 16 1 0
1217 16 17 1 0
1218 16 18 2 0
1219 15 19 2 0
1220 19 20 1 0
1221 20 21 2 0
1222 21 22 1 0
1223 8 3 1 0
1224 21 13 1 0
1225 M END
1226 $$$$
1227
1228 RDKit 2D
1229
1230 21 22 0 0 0 0 0 0 0 0999 V2000
1231 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1232 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1233 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1234 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1235 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1236 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1237 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1238 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1239 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1240 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1241 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1242 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1243 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1244 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1245 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1246 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1247 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1248 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1249 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1250 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1251 2.5597 2.3732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1252 1 2 3 0
1253 2 3 1 0
1254 3 4 2 0
1255 4 5 1 0
1256 5 6 2 0
1257 6 7 1 0
1258 7 8 2 0
1259 8 9 1 0
1260 9 10 2 0
1261 9 11 2 0
1262 9 12 1 0
1263 12 13 1 0
1264 13 14 2 0
1265 13 15 1 0
1266 15 16 2 0
1267 16 17 1 0
1268 17 18 2 0
1269 18 19 1 0
1270 19 20 2 0
1271 20 21 1 0
1272 8 3 1 0
1273 20 15 1 0
1274 M END
1275 $$$$
1276
1277 RDKit 2D
1278
1279 22 23 0 0 0 0 0 0 0 0999 V2000
1280 -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1281 -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1282 -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1283 -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1284 -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1285 -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1286 -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1289 -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1290 -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1291 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1292 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1293 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1294 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1295 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1296 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1297 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1298 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1299 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1300 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1301 2.5375 2.2426 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1302 1 2 3 0
1303 2 3 1 0
1304 3 4 2 0
1305 4 5 1 0
1306 5 6 2 0
1307 6 7 1 0
1308 7 8 2 0
1309 8 9 1 0
1310 9 10 2 0
1311 9 11 2 0
1312 9 12 1 0
1313 12 13 1 0
1314 12 14 1 0
1315 14 15 2 0
1316 14 16 1 0
1317 16 17 2 0
1318 17 18 1 0
1319 18 19 2 0
1320 19 20 1 0
1321 20 21 2 0
1322 21 22 1 0
1323 8 3 1 0
1324 21 16 1 0
1325 M END
1326 $$$$
1327
1328 RDKit 2D
1329
1330 22 23 0 0 0 0 0 0 0 0999 V2000
1331 -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1332 -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1333 -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1334 -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1335 -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1336 -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1337 -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1338 -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1339 -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1340 -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1341 -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1342 -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1343 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1344 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1345 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1346 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1347 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1348 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1349 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1350 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1351 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1352 4.9594 2.1150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1353 1 2 3 0
1354 2 3 1 0
1355 3 4 2 0
1356 4 5 1 0
1357 5 6 2 0
1358 6 7 1 0
1359 7 8 2 0
1360 8 9 1 0
1361 9 10 2 0
1362 9 11 2 0
1363 9 12 1 0
1364 12 13 1 0
1365 13 14 1 0
1366 14 15 2 0
1367 14 16 1 0
1368 16 17 2 0
1369 17 18 1 0
1370 18 19 2 0
1371 19 20 1 0
1372 20 21 2 0
1373 21 22 1 0
1374 8 3 1 0
1375 21 16 1 0
1376 M END
1377 $$$$
1378
1379 RDKit 2D
1380
1381 21 22 0 0 0 0 0 0 0 0999 V2000
1382 -0.9653 -2.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1383 -2.1468 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1384 -3.3284 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1385 -4.7195 -1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1386 -5.9010 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1387 -5.6915 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1388 -4.3005 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1389 -3.1189 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1390 -1.7278 1.0372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1391 -2.2891 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1392 -1.1666 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1393 -0.3368 1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1394 0.8448 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1395 2.2358 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1396 3.4174 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1397 3.2079 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1398 4.3894 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1399 5.7805 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1400 5.9900 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1401 4.8084 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1402 5.0179 2.3580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1403 1 2 3 0
1404 2 3 1 0
1405 3 4 2 0
1406 4 5 1 0
1407 5 6 2 0
1408 6 7 1 0
1409 7 8 2 0
1410 8 9 1 0
1411 9 10 2 0
1412 9 11 2 0
1413 9 12 1 0
1414 12 13 1 0
1415 13 14 1 0
1416 14 15 1 0
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1418 16 17 1 0
1419 17 18 2 0
1420 18 19 1 0
1421 19 20 2 0
1422 20 21 1 0
1423 8 3 1 0
1424 20 15 1 0
1425 M END
1426 $$$$
1427
1428 RDKit 2D
1429
1430 20 21 0 0 0 0 0 0 0 0999 V2000
1431 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1432 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1433 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1434 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1435 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1436 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1437 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1438 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1439 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1440 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1441 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1442 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1443 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1444 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1445 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1446 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1447 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1448 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1449 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1450 2.6101 2.2697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1451 1 2 3 0
1452 2 3 1 0
1453 3 4 2 0
1454 4 5 1 0
1455 5 6 2 0
1456 6 7 1 0
1457 7 8 2 0
1458 8 9 1 0
1459 9 10 2 0
1460 9 11 2 0
1461 9 12 1 0
1462 12 13 1 0
1463 13 14 1 0
1464 14 15 2 0
1465 15 16 1 0
1466 16 17 2 0
1467 17 18 1 0
1468 18 19 2 0
1469 19 20 1 0
1470 8 3 1 0
1471 19 14 1 0
1472 M END
1473 $$$$
1474
1475 RDKit 2D
1476
1477 21 22 0 0 0 0 0 0 0 0999 V2000
1478 -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1479 -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1480 -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1481 -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1482 -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1483 -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1484 -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1485 -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1486 -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1487 -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1488 -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1489 -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1490 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1491 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1492 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1493 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1494 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1495 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1496 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1497 7.2503 0.7891 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1498 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1499 1 2 3 0
1500 2 3 1 0
1501 3 4 2 0
1502 4 5 1 0
1503 5 6 2 0
1504 6 7 1 0
1505 7 8 2 0
1506 8 9 1 0
1507 9 10 2 0
1508 9 11 2 0
1509 9 12 1 0
1510 12 13 1 0
1511 13 14 1 0
1512 14 15 1 0
1513 15 16 2 0
1514 16 17 1 0
1515 17 18 2 0
1516 18 19 1 0
1517 19 20 1 0
1518 19 21 2 0
1519 8 3 1 0
1520 21 15 1 0
1521 M END
1522 $$$$
1523
1524 RDKit 2D
1525
1526 20 21 0 0 0 0 0 0 0 0999 V2000
1527 -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1528 -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1529 -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1530 -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1531 -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1532 -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1533 -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1534 -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1535 -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1536 -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1537 -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1538 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1539 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1540 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1541 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1542 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1543 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1544 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1545 5.5384 2.3334 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1546 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1547 1 2 3 0
1548 2 3 1 0
1549 3 4 2 0
1550 4 5 1 0
1551 5 6 2 0
1552 6 7 1 0
1553 7 8 2 0
1554 8 9 1 0
1555 9 10 2 0
1556 9 11 2 0
1557 9 12 1 0
1558 12 13 1 0
1559 13 14 1 0
1560 14 15 2 0
1561 15 16 1 0
1562 16 17 2 0
1563 17 18 1 0
1564 18 19 1 0
1565 18 20 2 0
1566 8 3 1 0
1567 20 14 1 0
1568 M END
1569 $$$$
1570
1571 RDKit 2D
1572
1573 21 22 0 0 0 0 0 0 0 0999 V2000
1574 -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1575 -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1576 -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1577 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1578 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1579 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1580 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1581 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1582 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1583 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1584 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1585 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1586 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1587 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1588 -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1589 -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1590 -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1591 -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1592 -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1593 -6.0781 1.7306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1594 -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1595 2 1 1 1
1596 2 3 1 0
1597 3 4 1 0
1598 4 5 2 0
1599 4 6 2 0
1600 4 7 1 0
1601 7 8 2 0
1602 8 9 1 0
1603 9 10 2 0
1604 10 11 1 0
1605 11 12 2 0
1606 12 13 1 0
1607 13 14 3 0
1608 2 15 1 0
1609 15 16 2 0
1610 16 17 1 0
1611 17 18 2 0
1612 18 19 1 0
1613 19 20 1 0
1614 19 21 2 0
1615 12 7 1 0
1616 21 15 1 0
1617 M END
1618 $$$$
1619
1620 RDKit 2D
1621
1622 21 22 0 0 0 0 0 0 0 0999 V2000
1623 -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1624 -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1625 -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1626 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1627 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1628 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1629 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1630 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1631 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1632 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1633 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1634 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1635 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1636 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1637 -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1638 -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1639 -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1640 -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1641 -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1642 -6.0781 1.7306 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1643 -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1644 2 1 1 6
1645 2 3 1 0
1646 3 4 1 0
1647 4 5 2 0
1648 4 6 2 0
1649 4 7 1 0
1650 7 8 2 0
1651 8 9 1 0
1652 9 10 2 0
1653 10 11 1 0
1654 11 12 2 0
1655 12 13 1 0
1656 13 14 3 0
1657 2 15 1 0
1658 15 16 2 0
1659 16 17 1 0
1660 17 18 2 0
1661 18 19 1 0
1662 19 20 1 0
1663 19 21 2 0
1664 12 7 1 0
1665 21 15 1 0
1666 M END
1667 $$$$
1668
1669 RDKit 2D
1670
1671 21 22 0 0 0 0 0 0 0 0999 V2000
1672 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1673 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1674 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1675 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1676 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1677 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1678 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1679 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1680 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1681 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1682 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1683 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1684 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1685 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1686 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1687 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1688 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1689 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1690 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1691 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1692 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1693 1 2 3 0
1694 2 3 1 0
1695 3 4 2 0
1696 4 5 1 0
1697 5 6 2 0
1698 6 7 1 0
1699 7 8 2 0
1700 8 9 1 0
1701 9 10 2 0
1702 9 11 2 0
1703 9 12 1 0
1704 12 13 1 0
1705 13 14 2 0
1706 13 15 1 0
1707 15 16 2 0
1708 16 17 1 0
1709 17 18 2 0
1710 18 19 1 0
1711 18 20 1 0
1712 20 21 2 0
1713 8 3 1 0
1714 21 15 1 0
1715 M END
1716 $$$$
1717
1718 RDKit 2D
1719
1720 22 23 0 0 0 0 0 0 0 0999 V2000
1721 -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1722 -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1723 -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1724 -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1725 -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1726 -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1727 -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1728 -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1729 -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1730 -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1731 -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1732 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1733 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1734 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1735 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1736 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1737 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1738 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1739 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1740 7.0325 0.2941 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1741 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1742 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1743 1 2 3 0
1744 2 3 1 0
1745 3 4 2 0
1746 4 5 1 0
1747 5 6 2 0
1748 6 7 1 0
1749 7 8 2 0
1750 8 9 1 0
1751 9 10 2 0
1752 9 11 2 0
1753 9 12 1 0
1754 12 13 1 0
1755 12 14 1 0
1756 14 15 2 0
1757 14 16 1 0
1758 16 17 2 0
1759 17 18 1 0
1760 18 19 2 0
1761 19 20 1 0
1762 19 21 1 0
1763 21 22 2 0
1764 8 3 1 0
1765 22 16 1 0
1766 M END
1767 $$$$
1768
1769 RDKit 2D
1770
1771 22 23 0 0 0 0 0 0 0 0999 V2000
1772 -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1773 -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1774 -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1775 -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1776 -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1777 -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1778 -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1779 -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1780 -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1781 -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1782 -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1783 -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1784 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1785 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1786 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1787 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1788 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1789 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1790 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1791 6.9233 -1.8425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1792 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1793 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1794 1 2 3 0
1795 2 3 1 0
1796 3 4 2 0
1797 4 5 1 0
1798 5 6 2 0
1799 6 7 1 0
1800 7 8 2 0
1801 8 9 1 0
1802 9 10 2 0
1803 9 11 2 0
1804 9 12 1 0
1805 12 13 1 0
1806 13 14 1 0
1807 14 15 2 0
1808 14 16 1 0
1809 16 17 2 0
1810 17 18 1 0
1811 18 19 2 0
1812 19 20 1 0
1813 19 21 1 0
1814 21 22 2 0
1815 8 3 1 0
1816 22 16 1 0
1817 M END
1818 $$$$
1819
1820 RDKit 2D
1821
1822 21 22 0 0 0 0 0 0 0 0999 V2000
1823 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1824 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1825 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1826 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1827 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1828 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1829 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1830 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1831 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1832 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1833 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1834 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1835 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1836 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1837 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1838 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1839 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1840 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1841 -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1842 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1843 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1844 1 2 1 0
1845 2 3 1 0
1846 3 4 1 0
1847 4 5 2 0
1848 4 6 2 0
1849 4 7 1 0
1850 7 8 2 0
1851 8 9 1 0
1852 9 10 2 0
1853 10 11 1 0
1854 11 12 2 0
1855 12 13 1 0
1856 13 14 3 0
1857 2 15 1 0
1858 15 16 2 0
1859 16 17 1 0
1860 17 18 2 0
1861 18 19 1 0
1862 18 20 1 0
1863 20 21 2 0
1864 12 7 1 0
1865 21 15 1 0
1866 M END
1867 $$$$
1868
1869 RDKit 2D
1870
1871 21 22 0 0 0 0 0 0 0 0999 V2000
1872 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1873 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1874 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1875 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1876 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1877 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1878 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1879 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1880 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1881 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1882 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1883 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1884 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1885 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1886 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1887 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1888 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1889 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1890 7.0548 -1.5488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1891 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1892 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1893 1 2 3 0
1894 2 3 1 0
1895 3 4 2 0
1896 4 5 1 0
1897 5 6 2 0
1898 6 7 1 0
1899 7 8 2 0
1900 8 9 1 0
1901 9 10 2 0
1902 9 11 2 0
1903 9 12 1 0
1904 12 13 1 0
1905 13 14 1 0
1906 14 15 1 0
1907 15 16 2 0
1908 16 17 1 0
1909 17 18 2 0
1910 18 19 1 0
1911 18 20 1 0
1912 20 21 2 0
1913 8 3 1 0
1914 21 15 1 0
1915 M END
1916 $$$$
1917
1918 RDKit 2D
1919
1920 20 21 0 0 0 0 0 0 0 0999 V2000
1921 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1922 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1923 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1924 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1925 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1926 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1927 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1928 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1929 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1930 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1931 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1932 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1933 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1934 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1935 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1936 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1937 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1938 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1939 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1940 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1941 1 2 3 0
1942 2 3 1 0
1943 3 4 2 0
1944 4 5 1 0
1945 5 6 2 0
1946 6 7 1 0
1947 7 8 2 0
1948 8 9 1 0
1949 9 10 2 0
1950 9 11 2 0
1951 9 12 1 0
1952 12 13 1 0
1953 13 14 1 0
1954 14 15 2 0
1955 15 16 1 0
1956 16 17 2 0
1957 17 18 1 0
1958 17 19 1 0
1959 19 20 2 0
1960 8 3 1 0
1961 20 14 1 0
1962 M END
1963 $$$$
1964
1965 RDKit 2D
1966
1967 21 22 0 0 0 0 0 0 0 0999 V2000
1968 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1969 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1970 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1971 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1972 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1973 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1974 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1975 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1976 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1977 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1978 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1979 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1980 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1981 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1982 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1983 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1984 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1985 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1986 -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1987 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1988 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1989 2 1 1 1
1990 2 3 1 0
1991 3 4 1 0
1992 4 5 2 0
1993 4 6 2 0
1994 4 7 1 0
1995 7 8 2 0
1996 8 9 1 0
1997 9 10 2 0
1998 10 11 1 0
1999 11 12 2 0
2000 12 13 1 0
2001 13 14 3 0
2002 2 15 1 0
2003 15 16 2 0
2004 16 17 1 0
2005 17 18 2 0
2006 18 19 1 0
2007 18 20 1 0
2008 20 21 2 0
2009 12 7 1 0
2010 21 15 1 0
2011 M END
2012 $$$$
2013
2014 RDKit 2D
2015
2016 21 22 0 0 0 0 0 0 0 0999 V2000
2017 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2018 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2019 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2020 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2021 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2022 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2023 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2024 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2025 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2026 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2027 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2028 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2029 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2030 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2031 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2032 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2033 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2034 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2035 -7.0667 -0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2036 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2037 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2038 2 1 1 6
2039 2 3 1 0
2040 3 4 1 0
2041 4 5 2 0
2042 4 6 2 0
2043 4 7 1 0
2044 7 8 2 0
2045 8 9 1 0
2046 9 10 2 0
2047 10 11 1 0
2048 11 12 2 0
2049 12 13 1 0
2050 13 14 3 0
2051 2 15 1 0
2052 15 16 2 0
2053 16 17 1 0
2054 17 18 2 0
2055 18 19 1 0
2056 18 20 1 0
2057 20 21 2 0
2058 12 7 1 0
2059 21 15 1 0
2060 M END
2061 $$$$
2062
2063 RDKit 2D
2064
2065 21 22 0 0 0 0 0 0 0 0999 V2000
2066 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2067 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2068 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2069 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2070 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2071 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2072 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2073 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2074 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2075 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2076 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2077 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2078 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2079 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2080 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2081 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2082 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2083 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2084 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2085 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2086 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2087 1 2 3 0
2088 2 3 1 0
2089 3 4 2 0
2090 4 5 1 0
2091 5 6 2 0
2092 6 7 1 0
2093 7 8 2 0
2094 8 9 1 0
2095 9 10 2 0
2096 9 11 2 0
2097 9 12 1 0
2098 12 13 1 0
2099 13 14 2 0
2100 13 15 1 0
2101 15 16 2 0
2102 16 17 1 0
2103 17 18 2 0
2104 18 19 1 0
2105 18 20 1 0
2106 20 21 2 0
2107 8 3 1 0
2108 21 15 1 0
2109 M END
2110 $$$$
2111
2112 RDKit 2D
2113
2114 20 21 0 0 0 0 0 0 0 0999 V2000
2115 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2116 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2117 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2118 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2119 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2120 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2121 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2122 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2123 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2124 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2125 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2126 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2127 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2128 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2129 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2130 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2131 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2132 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2133 4.7117 1.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2134 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2135 1 2 3 0
2136 2 3 1 0
2137 3 4 2 0
2138 4 5 1 0
2139 5 6 2 0
2140 6 7 1 0
2141 7 8 2 0
2142 8 9 1 0
2143 9 10 2 0
2144 9 11 2 0
2145 9 12 1 0
2146 12 13 1 0
2147 13 14 1 0
2148 14 15 2 0
2149 15 16 1 0
2150 16 17 2 0
2151 17 18 1 0
2152 17 19 1 0
2153 19 20 2 0
2154 8 3 1 0
2155 20 14 1 0
2156 M END
2157 $$$$
2158
2159 RDKit 2D
2160
2161 21 22 0 0 0 0 0 0 0 0999 V2000
2162 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2163 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2164 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2165 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2166 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2167 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2168 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2169 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2170 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2171 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2172 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2173 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2174 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2175 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2176 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2177 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2178 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2179 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2180 4.9291 1.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2181 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2182 2.5597 2.3732 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2183 1 2 3 0
2184 2 3 1 0
2185 3 4 2 0
2186 4 5 1 0
2187 5 6 2 0
2188 6 7 1 0
2189 7 8 2 0
2190 8 9 1 0
2191 9 10 2 0
2192 9 11 2 0
2193 9 12 1 0
2194 12 13 1 0
2195 13 14 2 0
2196 13 15 1 0
2197 15 16 2 0
2198 16 17 1 0
2199 17 18 2 0
2200 18 19 1 0
2201 19 20 2 0
2202 20 21 1 0
2203 8 3 1 0
2204 20 15 1 0
2205 M END
2206 $$$$
2207
2208 RDKit 2D
2209
2210 20 21 0 0 0 0 0 0 0 0999 V2000
2211 -0.1550 -3.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2212 -1.2566 -2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2213 -2.3581 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2214 -3.7906 -1.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2215 -4.8922 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2216 -4.5613 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2217 -3.1289 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2218 -2.0273 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2219 -0.5948 0.9035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2220 -1.0397 2.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2221 -0.1498 -0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2222 0.8377 1.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2223 1.1686 2.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2224 1.9393 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2225 1.6084 -1.1327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2226 2.7100 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2227 4.1425 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2228 4.4734 -0.2428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2229 3.3718 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2230 3.7027 2.2384 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2231 1 2 3 0
2232 2 3 1 0
2233 3 4 2 0
2234 4 5 1 0
2235 5 6 2 0
2236 6 7 1 0
2237 7 8 2 0
2238 8 9 1 0
2239 9 10 2 0
2240 9 11 2 0
2241 9 12 1 0
2242 12 13 1 0
2243 12 14 1 0
2244 14 15 2 0
2245 15 16 1 0
2246 16 17 2 0
2247 17 18 1 0
2248 18 19 2 0
2249 19 20 1 0
2250 8 3 1 0
2251 19 14 1 0
2252 M END
2253 $$$$
2254
2255 RDKit 2D
2256
2257 20 21 0 0 0 0 0 0 0 0999 V2000
2258 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2259 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2260 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2261 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2262 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2263 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2264 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2265 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2266 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2267 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2268 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2269 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2270 1.3618 -0.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2271 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2272 3.7242 -1.5393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2273 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2274 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2275 4.9726 1.1886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2276 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2277 2.6101 2.2697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2278 1 2 3 0
2279 2 3 1 0
2280 3 4 2 0
2281 4 5 1 0
2282 5 6 2 0
2283 6 7 1 0
2284 7 8 2 0
2285 8 9 1 0
2286 9 10 2 0
2287 9 11 2 0
2288 9 12 1 0
2289 12 13 1 0
2290 13 14 1 0
2291 14 15 2 0
2292 15 16 1 0
2293 16 17 2 0
2294 17 18 1 0
2295 18 19 2 0
2296 19 20 1 0
2297 8 3 1 0
2298 19 14 1 0
2299 M END
2300 $$$$
2301
2302 RDKit 2D
2303
2304 20 21 0 0 0 0 0 0 0 0999 V2000
2305 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2306 -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2307 -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2308 -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2309 -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2310 -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2311 -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2312 -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2313 -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2314 -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2315 -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2316 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2317 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2318 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2319 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2320 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2321 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2322 5.5200 -1.5354 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2323 4.3278 0.7730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2324 3.0653 1.5831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2325 1 2 3 0
2326 2 3 1 0
2327 3 4 2 0
2328 4 5 1 0
2329 5 6 2 0
2330 6 7 1 0
2331 7 8 2 0
2332 8 9 1 0
2333 9 10 2 0
2334 9 11 2 0
2335 9 12 1 0
2336 12 13 1 0
2337 12 14 1 0
2338 14 15 2 0
2339 15 16 1 0
2340 16 17 2 0
2341 17 18 1 0
2342 17 19 1 0
2343 19 20 2 0
2344 8 3 1 0
2345 20 14 1 0
2346 M END
2347 $$$$
2348
2349 RDKit 2D
2350
2351 20 21 0 0 0 0 0 0 0 0999 V2000
2352 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2353 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2354 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2355 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2356 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2357 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2358 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2359 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2360 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2361 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2362 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2363 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2364 1.1318 -0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2365 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2366 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2367 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2368 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2369 7.0936 0.3463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2370 4.7117 1.3837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2371 3.2212 1.2148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2372 1 2 3 0
2373 2 3 1 0
2374 3 4 2 0
2375 4 5 1 0
2376 5 6 2 0
2377 6 7 1 0
2378 7 8 2 0
2379 8 9 1 0
2380 9 10 2 0
2381 9 11 2 0
2382 9 12 1 0
2383 12 13 1 0
2384 13 14 1 0
2385 14 15 2 0
2386 15 16 1 0
2387 16 17 2 0
2388 17 18 1 0
2389 17 19 1 0
2390 19 20 2 0
2391 8 3 1 0
2392 20 14 1 0
2393 M END
2394 $$$$
2395
2396 RDKit 2D
2397
2398 17 17 0 0 0 0 0 0 0 0999 V2000
2399 -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2400 -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2401 -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2402 -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2403 -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2404 -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2405 -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2406 -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2407 -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2408 -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2409 -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2410 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2411 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2412 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2413 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2414 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2415 7.0382 -0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2416 1 2 3 0
2417 2 3 1 0
2418 3 4 2 0
2419 4 5 1 0
2420 5 6 2 0
2421 6 7 1 0
2422 7 8 2 0
2423 8 9 1 0
2424 9 10 2 0
2425 9 11 2 0
2426 9 12 1 0
2427 12 13 1 0
2428 13 14 1 0
2429 14 15 1 0
2430 15 16 1 0
2431 16 17 1 0
2432 8 3 1 0
2433 M END
2434 $$$$
2435
2436 RDKit 2D
2437
2438 16 16 0 0 0 0 0 0 0 0999 V2000
2439 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2440 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2441 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2442 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2443 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2444 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2445 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2446 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2447 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2448 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2449 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2450 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2451 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2452 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2453 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2454 6.3728 -0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2455 1 2 3 0
2456 2 3 1 0
2457 3 4 2 0
2458 4 5 1 0
2459 5 6 2 0
2460 6 7 1 0
2461 7 8 2 0
2462 8 9 1 0
2463 9 10 2 0
2464 9 11 2 0
2465 9 12 1 0
2466 12 13 1 0
2467 13 14 1 0
2468 14 15 1 0
2469 15 16 1 0
2470 8 3 1 0
2471 M END
2472 $$$$
2473
2474 RDKit 2D
2475
2476 15 15 0 0 0 0 0 0 0 0999 V2000
2477 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2478 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2479 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2480 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2481 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2482 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2483 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2484 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2485 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2486 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2487 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2488 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2489 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2490 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2491 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2492 1 2 3 0
2493 2 3 1 0
2494 3 4 2 0
2495 4 5 1 0
2496 5 6 2 0
2497 6 7 1 0
2498 7 8 2 0
2499 8 9 1 0
2500 9 10 2 0
2501 9 11 2 0
2502 9 12 1 0
2503 12 13 1 0
2504 13 14 1 0
2505 14 15 1 0
2506 8 3 1 0
2507 M END
2508 $$$$
2509
2510 RDKit 2D
2511
2512 14 14 0 0 0 0 0 0 0 0999 V2000
2513 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2514 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2515 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2516 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2517 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2518 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2519 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2520 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2521 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2522 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2523 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2524 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2525 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2526 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2527 1 2 3 0
2528 2 3 1 0
2529 3 4 2 0
2530 4 5 1 0
2531 5 6 2 0
2532 6 7 1 0
2533 7 8 2 0
2534 8 9 1 0
2535 9 10 2 0
2536 9 11 2 0
2537 9 12 1 0
2538 12 13 1 0
2539 13 14 1 0
2540 8 3 1 0
2541 M END
2542 $$$$
2543
2544 RDKit 2D
2545
2546 18 19 0 0 0 0 0 0 0 0999 V2000
2547 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2548 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2549 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2550 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2551 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2552 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2553 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2554 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2555 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2556 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2557 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2558 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2559 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2560 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2561 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2562 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2563 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2564 1.0871 -1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2565 1 2 3 0
2566 2 3 1 0
2567 3 4 2 0
2568 4 5 1 0
2569 5 6 2 0
2570 6 7 1 0
2571 7 8 2 0
2572 8 9 1 0
2573 9 10 2 0
2574 9 11 2 0
2575 9 12 1 0
2576 13 12 1 1
2577 13 14 1 0
2578 14 15 1 0
2579 15 16 1 0
2580 16 17 1 0
2581 17 18 1 6
2582 8 3 1 0
2583 17 13 1 0
2584 M END
2585 $$$$
2586
2587 RDKit 2D
2588
2589 18 19 0 0 0 0 0 0 0 0999 V2000
2590 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2591 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2592 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2593 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2594 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2595 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2596 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2597 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2598 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2599 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2600 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2601 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2602 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2603 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2604 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2605 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2606 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2607 1.0871 -1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2608 1 2 3 0
2609 2 3 1 0
2610 3 4 2 0
2611 4 5 1 0
2612 5 6 2 0
2613 6 7 1 0
2614 7 8 2 0
2615 8 9 1 0
2616 9 10 2 0
2617 9 11 2 0
2618 9 12 1 0
2619 13 12 1 6
2620 13 14 1 0
2621 14 15 1 0
2622 15 16 1 0
2623 16 17 1 0
2624 17 18 1 1
2625 8 3 1 0
2626 17 13 1 0
2627 M END
2628 $$$$
2629
2630 RDKit 2D
2631
2632 16 16 0 0 0 0 0 0 0 0999 V2000
2633 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2634 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2635 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2636 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2637 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2638 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2639 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2640 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2641 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2642 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2643 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2644 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2645 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2646 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2647 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2648 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2649 2 1 1 6
2650 2 3 1 0
2651 3 4 1 0
2652 2 5 1 0
2653 5 6 1 0
2654 6 7 2 0
2655 6 8 2 0
2656 6 9 1 0
2657 9 10 2 0
2658 10 11 1 0
2659 11 12 2 0
2660 12 13 1 0
2661 13 14 2 0
2662 14 15 1 0
2663 15 16 3 0
2664 14 9 1 0
2665 M END
2666 $$$$
2667
2668 RDKit 2D
2669
2670 16 16 0 0 0 0 0 0 0 0999 V2000
2671 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2672 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2673 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2674 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2675 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2676 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2677 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2678 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2679 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2680 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2681 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2682 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2683 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2684 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2685 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2686 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2687 2 1 1 6
2688 2 3 1 0
2689 2 4 1 0
2690 4 5 1 0
2691 5 6 1 0
2692 6 7 2 0
2693 6 8 2 0
2694 6 9 1 0
2695 9 10 2 0
2696 10 11 1 0
2697 11 12 2 0
2698 12 13 1 0
2699 13 14 2 0
2700 14 15 1 0
2701 15 16 3 0
2702 14 9 1 0
2703 M END
2704 $$$$
2705
2706 RDKit 2D
2707
2708 16 16 0 0 0 0 0 0 0 0999 V2000
2709 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2710 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2711 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2712 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2713 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2714 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2715 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2716 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2717 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2718 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2719 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2720 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2721 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2722 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2723 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2724 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2725 2 1 1 1
2726 2 3 1 0
2727 2 4 1 0
2728 4 5 1 0
2729 5 6 1 0
2730 6 7 2 0
2731 6 8 2 0
2732 6 9 1 0
2733 9 10 2 0
2734 10 11 1 0
2735 11 12 2 0
2736 12 13 1 0
2737 13 14 2 0
2738 14 15 1 0
2739 15 16 3 0
2740 14 9 1 0
2741 M END
2742 $$$$
2743
2744 RDKit 2D
2745
2746 16 16 0 0 0 0 0 0 0 0999 V2000
2747 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2748 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2749 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2750 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2751 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2752 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2753 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2754 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2755 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2756 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2757 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2758 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2759 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2760 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2761 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2762 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2763 2 1 1 1
2764 2 3 1 0
2765 3 4 1 0
2766 2 5 1 0
2767 5 6 1 0
2768 6 7 2 0
2769 6 8 2 0
2770 6 9 1 0
2771 9 10 2 0
2772 10 11 1 0
2773 11 12 2 0
2774 12 13 1 0
2775 13 14 2 0
2776 14 15 1 0
2777 15 16 3 0
2778 14 9 1 0
2779 M END
2780 $$$$
2781
2782 RDKit 2D
2783
2784 13 13 0 0 0 0 0 0 0 0999 V2000
2785 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2786 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2787 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2788 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2789 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2790 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2791 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2792 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2793 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2794 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2795 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2796 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2797 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2798 1 2 3 0
2799 2 3 1 0
2800 3 4 2 0
2801 4 5 1 0
2802 5 6 2 0
2803 6 7 1 0
2804 7 8 2 0
2805 8 9 1 0
2806 9 10 2 0
2807 9 11 2 0
2808 9 12 1 0
2809 12 13 1 0
2810 8 3 1 0
2811 M END
2812 $$$$
2813
2814 RDKit 2D
2815
2816 18 19 0 0 0 0 0 0 0 0999 V2000
2817 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2818 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2819 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2820 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2821 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2822 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2823 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2824 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2825 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2826 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2827 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2828 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2829 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2830 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2831 4.0220 1.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2832 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2833 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2834 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2835 1 2 3 0
2836 2 3 1 0
2837 3 4 2 0
2838 4 5 1 0
2839 5 6 2 0
2840 6 7 1 0
2841 7 8 2 0
2842 8 9 1 0
2843 9 10 2 0
2844 9 11 2 0
2845 9 12 1 0
2846 12 13 1 0
2847 13 14 1 0
2848 14 15 2 0
2849 15 16 1 0
2850 16 17 2 0
2851 17 18 1 0
2852 8 3 1 0
2853 18 14 1 0
2854 M END
2855 $$$$
2856
2857 RDKit 2D
2858
2859 18 19 0 0 0 0 0 0 0 0999 V2000
2860 -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2861 -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2862 -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2863 -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2864 -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2865 -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2866 -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2867 -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2868 -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2869 -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2870 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2871 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2872 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2873 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2874 3.8574 0.5287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2875 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2876 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2877 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2878 1 2 3 0
2879 2 3 1 0
2880 3 4 2 0
2881 4 5 1 0
2882 5 6 2 0
2883 6 7 1 0
2884 7 8 2 0
2885 8 9 1 0
2886 9 10 2 0
2887 9 11 2 0
2888 9 12 1 0
2889 12 13 1 0
2890 13 14 2 0
2891 14 15 1 0
2892 15 16 2 0
2893 16 17 1 0
2894 17 18 1 0
2895 8 3 1 0
2896 16 12 1 0
2897 M END
2898 $$$$
2899
2900 RDKit 2D
2901
2902 17 18 0 0 0 0 0 0 0 0999 V2000
2903 -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2904 -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2905 -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2906 -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2907 -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2908 -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2909 -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2910 -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2911 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2912 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2913 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2914 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2915 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2916 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2917 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2918 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2919 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2920 1 2 3 0
2921 2 3 1 0
2922 3 4 2 0
2923 4 5 1 0
2924 5 6 2 0
2925 6 7 1 0
2926 7 8 2 0
2927 8 9 1 0
2928 9 10 2 0
2929 9 11 2 0
2930 9 12 1 0
2931 12 13 1 0
2932 13 14 1 0
2933 14 15 1 0
2934 15 16 1 0
2935 15 17 1 0
2936 8 3 1 0
2937 17 12 1 0
2938 M END
2939 $$$$
2940
2941 RDKit 2D
2942
2943 17 18 0 0 0 0 0 0 0 0999 V2000
2944 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2945 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2946 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2947 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2948 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2949 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2950 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2951 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2952 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2953 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2954 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2955 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2956 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2957 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2958 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2959 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2960 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2961 1 2 3 0
2962 2 3 1 0
2963 3 4 2 0
2964 4 5 1 0
2965 5 6 2 0
2966 6 7 1 0
2967 7 8 2 0
2968 8 9 1 0
2969 9 10 2 0
2970 9 11 2 0
2971 9 12 1 0
2972 12 13 1 0
2973 13 14 1 0
2974 14 15 1 0
2975 15 16 1 0
2976 16 17 1 0
2977 8 3 1 0
2978 17 13 1 0
2979 M END
2980 $$$$
2981
2982 RDKit 2D
2983
2984 18 19 0 0 0 0 0 0 0 0999 V2000
2985 -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2986 -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2987 -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2988 -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2989 -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2990 -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2991 -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2992 -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2993 -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2994 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2995 -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2996 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2997 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2998 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2999 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3000 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3001 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3002 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3003 1 2 3 0
3004 2 3 1 0
3005 3 4 2 0
3006 4 5 1 0
3007 5 6 2 0
3008 6 7 1 0
3009 7 8 2 0
3010 8 9 1 0
3011 9 10 2 0
3012 9 11 2 0
3013 9 12 1 0
3014 12 13 1 0
3015 13 14 1 0
3016 14 15 1 0
3017 15 16 1 0
3018 16 17 1 0
3019 16 18 1 0
3020 8 3 1 0
3021 18 12 1 0
3022 M END
3023 $$$$
3024
3025 RDKit 2D
3026
3027 18 19 0 0 0 0 0 0 0 0999 V2000
3028 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3029 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3030 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3031 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3032 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3033 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3034 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3035 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3036 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3037 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3038 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3039 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3040 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3041 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3042 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3043 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3044 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3045 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3046 1 2 3 0
3047 2 3 1 0
3048 3 4 2 0
3049 4 5 1 0
3050 5 6 2 0
3051 6 7 1 0
3052 7 8 2 0
3053 8 9 1 0
3054 9 10 2 0
3055 9 11 2 0
3056 9 12 1 0
3057 12 13 1 0
3058 13 14 1 0
3059 14 15 1 0
3060 15 16 1 0
3061 16 17 1 0
3062 17 18 1 0
3063 8 3 1 0
3064 18 13 1 0
3065 M END
3066 $$$$
3067
3068 RDKit 2D
3069
3070 18 19 0 0 0 0 0 0 0 0999 V2000
3071 -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3072 -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3073 -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3074 -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3075 -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3076 -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3077 -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3078 -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3079 -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3080 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3081 -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3082 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3083 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3084 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3085 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3086 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3087 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3088 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3089 1 2 3 0
3090 2 3 1 0
3091 3 4 2 0
3092 4 5 1 0
3093 5 6 2 0
3094 6 7 1 0
3095 7 8 2 0
3096 8 9 1 0
3097 9 10 2 0
3098 9 11 2 0
3099 9 12 1 0
3100 12 13 1 0
3101 13 14 1 0
3102 14 15 1 0
3103 15 16 1 0
3104 16 17 1 1
3105 16 18 1 0
3106 8 3 1 0
3107 18 12 1 0
3108 M END
3109 $$$$
3110
3111 RDKit 2D
3112
3113 18 19 0 0 0 0 0 0 0 0999 V2000
3114 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3115 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3116 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3117 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3118 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3119 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3120 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3121 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3122 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3123 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3124 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3125 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3126 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3127 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3128 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3129 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3130 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3131 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3132 1 2 3 0
3133 2 3 1 0
3134 3 4 2 0
3135 4 5 1 0
3136 5 6 2 0
3137 6 7 1 0
3138 7 8 2 0
3139 8 9 1 0
3140 9 10 2 0
3141 9 11 2 0
3142 9 12 1 0
3143 13 12 1 6
3144 13 14 1 0
3145 14 15 1 0
3146 15 16 1 0
3147 16 17 1 0
3148 17 18 1 0
3149 8 3 1 0
3150 18 13 1 0
3151 M END
3152 $$$$
3153
3154 RDKit 2D
3155
3156 17 18 0 0 0 0 0 0 0 0999 V2000
3157 -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3158 -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3159 -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3160 -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3161 -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3162 -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3163 -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3164 -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3165 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3166 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3167 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3168 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3169 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3170 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3171 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3172 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3173 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3174 1 2 3 0
3175 2 3 1 0
3176 3 4 2 0
3177 4 5 1 0
3178 5 6 2 0
3179 6 7 1 0
3180 7 8 2 0
3181 8 9 1 0
3182 9 10 2 0
3183 9 11 2 0
3184 9 12 1 0
3185 12 13 1 0
3186 13 14 1 0
3187 14 15 1 0
3188 15 16 1 1
3189 15 17 1 0
3190 8 3 1 0
3191 17 12 1 0
3192 M END
3193 $$$$
3194
3195 RDKit 2D
3196
3197 17 18 0 0 0 0 0 0 0 0999 V2000
3198 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3199 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3200 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3201 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3202 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3203 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3204 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3205 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3206 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3207 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3208 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3209 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3210 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3211 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3212 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3213 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3214 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3215 1 2 3 0
3216 2 3 1 0
3217 3 4 2 0
3218 4 5 1 0
3219 5 6 2 0
3220 6 7 1 0
3221 7 8 2 0
3222 8 9 1 0
3223 9 10 2 0
3224 9 11 2 0
3225 9 12 1 0
3226 13 12 1 6
3227 13 14 1 0
3228 14 15 1 0
3229 15 16 1 0
3230 16 17 1 0
3231 8 3 1 0
3232 17 13 1 0
3233 M END
3234 $$$$
3235
3236 RDKit 2D
3237
3238 18 19 0 0 0 0 0 0 0 0999 V2000
3239 -1.5343 -3.4581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3240 -2.0337 -2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3241 -2.5331 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3242 -4.0077 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3243 -4.5071 1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3244 -3.5319 2.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3245 -2.0573 1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3246 -1.5579 0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3247 -0.0832 0.2357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3248 0.1915 1.7104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3249 -0.3580 -1.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3250 1.3914 -0.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3251 1.8908 -1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3252 3.3654 -1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3253 4.3406 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3254 3.8413 0.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3255 4.8165 1.9657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3256 2.3666 1.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3257 1 2 3 0
3258 2 3 1 0
3259 3 4 2 0
3260 4 5 1 0
3261 5 6 2 0
3262 6 7 1 0
3263 7 8 2 0
3264 8 9 1 0
3265 9 10 2 0
3266 9 11 2 0
3267 9 12 1 0
3268 12 13 1 0
3269 13 14 1 0
3270 14 15 1 0
3271 15 16 1 0
3272 16 17 1 6
3273 16 18 1 0
3274 8 3 1 0
3275 18 12 1 0
3276 M END
3277 $$$$
3278
3279 RDKit 2D
3280
3281 18 19 0 0 0 0 0 0 0 0999 V2000
3282 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3283 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3284 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3285 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3286 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3287 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3288 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3289 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3290 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3291 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3292 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3293 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3294 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3295 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3296 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3297 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3298 4.7059 0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3299 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3300 1 2 3 0
3301 2 3 1 0
3302 3 4 2 0
3303 4 5 1 0
3304 5 6 2 0
3305 6 7 1 0
3306 7 8 2 0
3307 8 9 1 0
3308 9 10 2 0
3309 9 11 2 0
3310 9 12 1 0
3311 13 12 1 1
3312 13 14 1 0
3313 14 15 1 0
3314 15 16 1 0
3315 16 17 1 0
3316 17 18 1 0
3317 8 3 1 0
3318 18 13 1 0
3319 M END
3320 $$$$
3321
3322 RDKit 2D
3323
3324 18 19 0 0 0 0 0 0 0 0999 V2000
3325 -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3326 -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3327 -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3328 -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3329 -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3330 -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3331 -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3332 -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3333 -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3334 -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3335 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3336 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3337 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3338 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3339 3.8574 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3340 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3341 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3342 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3343 1 2 3 0
3344 2 3 1 0
3345 3 4 2 0
3346 4 5 1 0
3347 5 6 2 0
3348 6 7 1 0
3349 7 8 2 0
3350 8 9 1 0
3351 9 10 2 0
3352 9 11 2 0
3353 9 12 1 0
3354 12 13 1 0
3355 13 14 1 0
3356 14 15 1 0
3357 15 16 1 0
3358 16 17 1 6
3359 17 18 1 0
3360 8 3 1 0
3361 16 12 1 0
3362 M END
3363 $$$$
3364
3365 RDKit 2D
3366
3367 18 19 0 0 0 0 0 0 0 0999 V2000
3368 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3369 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3370 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3371 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3372 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3373 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3374 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3375 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3376 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3377 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3378 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3379 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3380 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3381 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3382 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3383 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3384 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3385 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3386 1 2 3 0
3387 2 3 1 0
3388 3 4 2 0
3389 4 5 1 0
3390 5 6 2 0
3391 6 7 1 0
3392 7 8 2 0
3393 8 9 1 0
3394 9 10 2 0
3395 9 11 2 0
3396 9 12 1 0
3397 12 13 1 0
3398 14 13 1 1
3399 14 15 1 0
3400 15 16 1 0
3401 16 17 1 0
3402 17 18 1 0
3403 8 3 1 0
3404 18 14 1 0
3405 M END
3406 $$$$
3407
3408 RDKit 2D
3409
3410 20 20 0 0 0 0 0 0 0 0999 V2000
3411 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3412 4.3956 -0.3974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3413 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3414 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3415 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3416 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3417 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3418 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3419 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3420 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3421 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3422 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3423 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3424 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3425 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3426 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3427 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3428 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3429 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3430 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3431 1 2 1 0
3432 2 3 1 0
3433 2 4 1 0
3434 4 5 1 0
3435 5 6 1 0
3436 6 7 1 0
3437 7 8 2 0
3438 7 9 2 0
3439 7 10 1 0
3440 10 11 2 0
3441 11 12 1 0
3442 12 13 2 0
3443 13 14 1 0
3444 14 15 2 0
3445 15 16 1 0
3446 16 17 3 0
3447 5 18 1 0
3448 18 19 2 0
3449 18 20 1 0
3450 15 10 1 0
3451 M END
3452 $$$$
3453
3454 RDKit 2D
3455
3456 20 20 0 0 0 0 0 0 0 0999 V2000
3457 6.4030 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3458 5.2417 -0.6648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3459 3.8388 -0.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3460 3.5973 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3461 4.7587 2.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3462 2.6775 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3463 2.9190 -2.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3464 1.2746 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3465 0.1133 -1.5013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3466 -1.2896 -0.9703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3467 -1.8206 -2.3731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3468 -0.7585 0.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3469 -2.6924 -0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3470 -3.8537 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3471 -5.2566 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3472 -5.4981 0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3473 -4.3367 1.5723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3474 -2.9339 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3475 -1.7725 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3476 -0.6112 2.9399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3477 1 2 1 0
3478 2 3 1 0
3479 3 4 1 0
3480 4 5 1 0
3481 3 6 1 0
3482 6 7 2 0
3483 6 8 1 0
3484 8 9 1 0
3485 9 10 1 0
3486 10 11 2 0
3487 10 12 2 0
3488 10 13 1 0
3489 13 14 2 0
3490 14 15 1 0
3491 15 16 2 0
3492 16 17 1 0
3493 17 18 2 0
3494 18 19 1 0
3495 19 20 3 0
3496 18 13 1 0
3497 M END
3498 $$$$
3499
3500 RDKit 2D
3501
3502 20 20 0 0 0 0 0 0 0 0999 V2000
3503 -3.4992 2.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3504 -2.3564 1.9179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3505 -0.9436 2.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3506 -2.6263 0.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3507 -4.0391 -0.0616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3508 -1.4834 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3509 -1.7534 -2.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3510 -0.6105 -2.9762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3511 -3.1662 -2.5087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3512 -0.0706 -0.0252 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3513 -0.5746 1.3876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3514 0.4333 -1.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3515 1.3422 0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3516 1.6121 1.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3517 3.0249 2.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3518 4.1678 1.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3519 3.8978 0.0112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3520 2.4850 -0.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3521 2.2151 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3522 1.9452 -3.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3523 1 2 1 0
3524 2 3 1 0
3525 2 4 1 0
3526 4 5 2 0
3527 4 6 1 0
3528 6 7 1 0
3529 7 8 2 0
3530 7 9 1 0
3531 6 10 1 0
3532 10 11 2 0
3533 10 12 2 0
3534 10 13 1 0
3535 13 14 2 0
3536 14 15 1 0
3537 15 16 2 0
3538 16 17 1 0
3539 17 18 2 0
3540 18 19 1 0
3541 19 20 3 0
3542 18 13 1 0
3543 M END
3544 $$$$
3545
3546 RDKit 2D
3547
3548 20 20 0 0 0 0 0 0 0 0999 V2000
3549 5.1993 1.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3550 3.9715 0.8039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3551 2.6113 1.4362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3552 4.1040 -0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3553 5.4642 -1.3226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3554 2.8763 -1.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3555 1.5161 -0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3556 1.3836 0.5744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3557 0.2884 -1.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3558 -1.0718 -1.1492 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3559 -1.7042 -2.5094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3560 -0.4395 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3561 -2.4320 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3562 -3.6598 -1.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3563 -5.0200 -0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3564 -5.1524 0.7479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3565 -3.9247 1.6097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3566 -2.5645 0.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3567 -1.3368 1.8391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3568 -0.1091 2.7009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3569 1 2 1 0
3570 2 3 1 0
3571 2 4 1 0
3572 4 5 2 0
3573 4 6 1 0
3574 6 7 1 0
3575 7 8 2 0
3576 7 9 1 0
3577 9 10 1 0
3578 10 11 2 0
3579 10 12 2 0
3580 10 13 1 0
3581 13 14 2 0
3582 14 15 1 0
3583 15 16 2 0
3584 16 17 1 0
3585 17 18 2 0
3586 18 19 1 0
3587 19 20 3 0
3588 18 13 1 0
3589 M END
3590 $$$$
3591
3592 RDKit 2D
3593
3594 20 20 0 0 0 0 0 0 0 0999 V2000
3595 5.4737 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3596 4.1605 0.1448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3597 4.1316 -1.3549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3598 2.8762 0.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3599 2.9051 2.4194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3600 1.5629 0.1949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3601 1.5340 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3602 2.8183 -2.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3603 0.2207 -2.0296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3604 -1.0636 -1.2547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3605 -1.8385 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3606 -0.2887 0.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3607 -2.3480 -0.4798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3608 -3.6612 -1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3609 -4.9455 -0.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3610 -4.9166 1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3611 -3.6034 1.7948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3612 -2.3190 1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3613 -1.0058 1.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3614 0.3075 2.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3615 1 2 1 0
3616 2 3 1 0
3617 2 4 1 0
3618 4 5 2 0
3619 4 6 1 0
3620 6 7 1 0
3621 7 8 1 0
3622 7 9 2 3
3623 9 10 1 0
3624 10 11 2 0
3625 10 12 2 0
3626 10 13 1 0
3627 13 14 2 0
3628 14 15 1 0
3629 15 16 2 0
3630 16 17 1 0
3631 17 18 2 0
3632 18 19 1 0
3633 19 20 3 0
3634 18 13 1 0
3635 M END
3636 $$$$
3637
3638 RDKit 2D
3639
3640 20 20 0 0 0 0 0 0 0 0999 V2000
3641 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3642 1.6025 0.6974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3643 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3644 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3645 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3646 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3647 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3648 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3649 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3650 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3651 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3652 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3653 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3654 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3655 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3656 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3657 3.2233 -1.3331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3658 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3659 4.1714 1.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3660 5.7922 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3661 1 2 1 0
3662 2 3 1 0
3663 2 4 1 0
3664 4 5 2 3
3665 5 6 1 0
3666 6 7 2 0
3667 6 8 2 0
3668 6 9 1 0
3669 9 10 2 0
3670 10 11 1 0
3671 11 12 2 0
3672 12 13 1 0
3673 13 14 2 0
3674 14 15 1 0
3675 15 16 3 0
3676 4 17 1 0
3677 17 18 1 0
3678 18 19 2 0
3679 18 20 1 0
3680 14 9 1 0
3681 M END
3682 $$$$
3683
3684 RDKit 2D
3685
3686 17 17 0 0 0 0 0 0 0 0999 V2000
3687 -1.9861 -1.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3688 -1.5773 -0.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3689 -2.6227 0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3690 -4.0770 0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3691 -5.1224 1.5428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3692 -4.4858 -0.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3693 -0.1230 0.1266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3694 -0.4905 1.5808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3695 0.2445 -1.3277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3696 1.3313 0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3697 1.7401 1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3698 3.1944 2.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3699 4.2398 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3700 3.8310 -0.2141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3701 2.3767 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3702 1.9679 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3703 1.5590 -3.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3704 1 2 1 0
3705 2 3 1 0
3706 3 4 1 0
3707 4 5 1 0
3708 4 6 2 0
3709 2 7 1 0
3710 7 8 2 0
3711 7 9 2 0
3712 7 10 1 0
3713 10 11 2 0
3714 11 12 1 0
3715 12 13 2 0
3716 13 14 1 0
3717 14 15 2 0
3718 15 16 1 0
3719 16 17 3 0
3720 15 10 1 0
3721 M END
3722 $$$$
3723
3724 RDKit 2D
3725
3726 17 17 0 0 0 0 0 0 0 0999 V2000
3727 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3728 4.8116 0.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3729 3.7282 -0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3730 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3731 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3732 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3733 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3734 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3735 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3736 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3737 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3738 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3739 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3740 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3741 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3742 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3743 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3744 1 2 1 0
3745 2 3 1 0
3746 3 4 1 0
3747 4 5 2 0
3748 4 6 1 0
3749 6 7 1 0
3750 7 8 2 0
3751 7 9 2 0
3752 7 10 1 0
3753 10 11 2 0
3754 11 12 1 0
3755 12 13 2 0
3756 13 14 1 0
3757 14 15 2 0
3758 15 16 1 0
3759 16 17 3 0
3760 15 10 1 0
3761 M END
3762 $$$$
3763
3764 RDKit 2D
3765
3766 20 20 0 0 0 0 0 0 0 0999 V2000
3767 2.5935 -2.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3768 1.1369 -2.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3769 0.0984 -3.3686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3770 0.7188 -0.8457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3771 1.7574 0.2367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3772 3.2140 -0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3773 4.2525 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3774 5.7091 0.6025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3775 6.7476 1.6849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3776 -0.7378 -0.4874 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3777 -1.0960 -1.9440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3778 -0.3795 0.9692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3779 -2.1944 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3780 -3.2329 -1.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3781 -4.6895 -0.8533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3782 -5.1075 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3783 -4.0690 1.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3784 -2.6124 1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3785 -1.5739 2.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3786 -0.5353 3.4760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3787 1 2 1 0
3788 2 3 2 0
3789 2 4 1 0
3790 4 5 1 0
3791 5 6 1 0
3792 6 7 1 0
3793 7 8 1 0
3794 8 9 1 0
3795 4 10 1 0
3796 10 11 2 0
3797 10 12 2 0
3798 10 13 1 0
3799 13 14 2 0
3800 14 15 1 0
3801 15 16 2 0
3802 16 17 1 0
3803 17 18 2 0
3804 18 19 1 0
3805 19 20 3 0
3806 18 13 1 0
3807 M END
3808 $$$$
3809
3810 RDKit 2D
3811
3812 20 20 0 0 0 0 0 0 0 0999 V2000
3813 8.2464 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3814 7.1274 0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3815 7.4331 -1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3816 5.7028 0.6508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3817 4.5839 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3818 3.1593 0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3819 2.0403 -0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3820 0.6157 -0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3821 -0.5032 -1.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3822 -1.9279 -0.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3823 -2.3974 -2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3824 -1.4583 0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3825 -3.3525 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3826 -4.4714 -1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3827 -5.8960 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3828 -6.2017 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3829 -5.0828 1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3830 -3.6581 1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3831 -2.5392 1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3832 -1.4203 2.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3833 1 2 1 0
3834 2 3 2 0
3835 2 4 1 0
3836 4 5 1 0
3837 5 6 1 0
3838 6 7 1 0
3839 7 8 1 0
3840 8 9 1 0
3841 9 10 1 0
3842 10 11 2 0
3843 10 12 2 0
3844 10 13 1 0
3845 13 14 2 0
3846 14 15 1 0
3847 15 16 2 0
3848 16 17 1 0
3849 17 18 2 0
3850 18 19 1 0
3851 19 20 3 0
3852 18 13 1 0
3853 M END
3854 $$$$
3855
3856 RDKit 2D
3857
3858 16 16 0 0 0 0 0 0 0 0999 V2000
3859 -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3860 -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3861 -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3862 -2.7714 2.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3863 -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3864 -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3865 -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3866 -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3867 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3868 1.1939 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3869 2.6301 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3870 3.7231 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3871 3.3799 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3872 1.9437 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3873 1.6005 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3874 1.2574 -3.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3875 1 2 1 0
3876 2 3 1 0
3877 3 4 2 0
3878 3 5 1 0
3879 2 6 1 0
3880 6 7 2 0
3881 6 8 2 0
3882 6 9 1 0
3883 9 10 2 0
3884 10 11 1 0
3885 11 12 2 0
3886 12 13 1 0
3887 13 14 2 0
3888 14 15 1 0
3889 15 16 3 0
3890 14 9 1 0
3891 M END
3892 $$$$
3893
3894 RDKit 2D
3895
3896 16 16 0 0 0 0 0 0 0 0999 V2000
3897 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3898 4.1091 -0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3899 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3900 2.3353 1.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3901 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3902 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3903 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3904 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3905 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3906 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3907 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3908 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3909 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3910 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3911 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3912 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3913 1 2 1 0
3914 2 3 1 0
3915 3 4 2 0
3916 3 5 1 0
3917 5 6 1 0
3918 6 7 2 0
3919 6 8 2 0
3920 6 9 1 0
3921 9 10 2 0
3922 10 11 1 0
3923 11 12 2 0
3924 12 13 1 0
3925 13 14 2 0
3926 14 15 1 0
3927 15 16 3 0
3928 14 9 1 0
3929 M END
3930 $$$$
3931
3932 RDKit 2D
3933
3934 16 16 0 0 0 0 0 0 0 0999 V2000
3935 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3936 2.5306 0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3937 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3938 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3939 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3940 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3941 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3942 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3943 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3944 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3945 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3946 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3947 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3948 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3949 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3950 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3951 1 2 1 0
3952 2 3 1 0
3953 3 4 1 0
3954 3 5 2 3
3955 5 6 1 0
3956 6 7 2 0
3957 6 8 2 0
3958 6 9 1 0
3959 9 10 2 0
3960 10 11 1 0
3961 11 12 2 0
3962 12 13 1 0
3963 13 14 2 0
3964 14 15 1 0
3965 15 16 3 0
3966 14 9 1 0
3967 M END
3968 $$$$
3969
3970 RDKit 2D
3971
3972 16 16 0 0 0 0 0 0 0 0999 V2000
3973 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3974 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3975 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3976 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3977 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3978 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3979 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3980 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3981 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3982 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3983 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3984 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3985 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3986 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3987 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3988 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3989 1 2 3 0
3990 2 3 1 0
3991 3 4 2 0
3992 4 5 1 0
3993 5 6 2 0
3994 6 7 1 0
3995 7 8 2 0
3996 8 9 1 0
3997 9 10 2 0
3998 9 11 2 0
3999 9 12 1 0
4000 12 13 1 0
4001 12 14 1 0
4002 14 15 2 0
4003 14 16 1 0
4004 8 3 1 0
4005 M END
4006 $$$$
4007
4008 RDKit 2D
4009
4010 16 16 0 0 0 0 0 0 0 0999 V2000
4011 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4012 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4013 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4014 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4015 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4016 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4017 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4018 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4019 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4020 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4021 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4022 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4023 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4024 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4025 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4026 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4027 1 2 3 0
4028 2 3 1 0
4029 3 4 2 0
4030 4 5 1 0
4031 5 6 2 0
4032 6 7 1 0
4033 7 8 2 0
4034 8 9 1 0
4035 9 10 2 0
4036 9 11 2 0
4037 9 12 1 0
4038 12 13 2 3
4039 13 14 1 0
4040 13 15 1 0
4041 15 16 1 0
4042 8 3 1 0
4043 M END
4044 $$$$
4045
4046 RDKit 2D
4047
4048 16 16 0 0 0 0 0 0 0 0999 V2000
4049 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4050 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4051 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4052 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4053 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4054 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4055 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4056 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4057 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4058 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4059 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4060 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4061 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4062 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4063 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4064 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4065 1 2 3 0
4066 2 3 1 0
4067 3 4 2 0
4068 4 5 1 0
4069 5 6 2 0
4070 6 7 1 0
4071 7 8 2 0
4072 8 9 1 0
4073 9 10 2 0
4074 9 11 2 0
4075 9 12 1 0
4076 12 13 1 0
4077 13 14 2 0
4078 13 15 1 0
4079 15 16 1 0
4080 8 3 1 0
4081 M END
4082 $$$$
4083
4084 RDKit 2D
4085
4086 16 16 0 0 0 0 0 0 0 0999 V2000
4087 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4088 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4089 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4090 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4091 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4092 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4093 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4094 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4095 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4096 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4097 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4098 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4099 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4100 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4101 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4102 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4103 1 2 3 0
4104 2 3 1 0
4105 3 4 2 0
4106 4 5 1 0
4107 5 6 2 0
4108 6 7 1 0
4109 7 8 2 0
4110 8 9 1 0
4111 9 10 2 0
4112 9 11 2 0
4113 9 12 1 0
4114 12 13 1 0
4115 13 14 1 0
4116 14 15 2 0
4117 14 16 1 0
4118 8 3 1 0
4119 M END
4120 $$$$
4121
4122 RDKit 2D
4123
4124 17 17 0 0 0 0 0 0 0 0999 V2000
4125 0.5880 -3.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4126 -0.5197 -2.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4127 -1.6275 -0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4128 -3.0573 -1.4511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4129 -4.1650 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4130 -3.8430 1.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4131 -2.4133 1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4132 -1.3055 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4133 0.1242 0.9213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4134 -0.3294 2.3510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4135 0.5779 -0.5085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4136 1.5540 1.3749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4137 1.8760 2.8400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4138 2.6618 0.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4139 4.0915 0.8172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4140 2.3398 -1.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4141 3.4475 -2.1128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4142 1 2 3 0
4143 2 3 1 0
4144 3 4 2 0
4145 4 5 1 0
4146 5 6 2 0
4147 6 7 1 0
4148 7 8 2 0
4149 8 9 1 0
4150 9 10 2 0
4151 9 11 2 0
4152 9 12 1 0
4153 12 13 1 0
4154 12 14 1 0
4155 14 15 2 0
4156 14 16 1 0
4157 16 17 1 0
4158 8 3 1 0
4159 M END
4160 $$$$
4161
4162 RDKit 2D
4163
4164 17 17 0 0 0 0 0 0 0 0999 V2000
4165 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4166 -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4167 -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4168 -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4169 -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4170 -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4171 -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4172 -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4173 -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4174 -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4175 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4176 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4177 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4178 3.8235 1.2455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4179 4.9943 0.3079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4180 2.1995 -0.7824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4181 3.3703 -1.7201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4182 1 2 3 0
4183 2 3 1 0
4184 3 4 2 0
4185 4 5 1 0
4186 5 6 2 0
4187 6 7 1 0
4188 7 8 2 0
4189 8 9 1 0
4190 9 10 2 0
4191 9 11 2 0
4192 9 12 1 0
4193 12 13 2 3
4194 13 14 1 0
4195 14 15 1 0
4196 13 16 1 0
4197 16 17 1 0
4198 8 3 1 0
4199 M END
4200 $$$$
4201
4202 RDKit 2D
4203
4204 17 17 0 0 0 0 0 0 0 0999 V2000
4205 -0.5987 -3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4206 -1.4593 -2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4207 -2.3199 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4208 -3.8141 -0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4209 -4.6747 0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4210 -4.0410 1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4211 -2.5467 1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4212 -1.6862 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4213 -0.1919 0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4214 -0.3229 2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4215 -0.0609 -0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4216 1.3024 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4217 2.1629 -0.4241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4218 3.6572 -0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4219 4.5178 -1.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4220 4.2909 1.0665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4221 5.7852 1.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4222 1 2 3 0
4223 2 3 1 0
4224 3 4 2 0
4225 4 5 1 0
4226 5 6 2 0
4227 6 7 1 0
4228 7 8 2 0
4229 8 9 1 0
4230 9 10 2 0
4231 9 11 2 0
4232 9 12 1 0
4233 12 13 1 0
4234 13 14 1 0
4235 14 15 2 0
4236 14 16 1 0
4237 16 17 1 0
4238 8 3 1 0
4239 M END
4240 $$$$
4241
4242 RDKit 2D
4243
4244 16 16 0 0 0 0 0 0 0 0999 V2000
4245 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4246 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4247 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4248 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4249 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4250 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4251 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4252 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4253 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4254 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4255 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4256 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4257 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4258 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4259 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4260 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4261 1 2 3 0
4262 2 3 1 0
4263 3 4 2 0
4264 4 5 1 0
4265 5 6 2 0
4266 6 7 1 0
4267 7 8 2 0
4268 8 9 1 0
4269 9 10 2 0
4270 9 11 2 0
4271 9 12 1 0
4272 12 13 1 0
4273 12 14 1 0
4274 14 15 1 0
4275 14 16 2 0
4276 8 3 1 0
4277 M END
4278 $$$$
4279
4280 RDKit 2D
4281
4282 16 16 0 0 0 0 0 0 0 0999 V2000
4283 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4284 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4285 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4286 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4287 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4288 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4289 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4290 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4291 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4292 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4293 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4294 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4295 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4296 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4297 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4298 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4299 1 2 3 0
4300 2 3 1 0
4301 3 4 2 0
4302 4 5 1 0
4303 5 6 2 0
4304 6 7 1 0
4305 7 8 2 0
4306 8 9 1 0
4307 9 10 2 0
4308 9 11 2 0
4309 9 12 1 0
4310 12 13 1 0
4311 13 14 2 0
4312 13 15 1 0
4313 15 16 1 0
4314 8 3 1 0
4315 M END
4316 $$$$
4317
4318 RDKit 2D
4319
4320 16 16 0 0 0 0 0 0 0 0999 V2000
4321 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4322 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4323 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4324 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4325 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4326 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4327 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4328 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4329 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4330 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4331 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4332 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4333 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4334 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4335 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4336 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4337 1 2 3 0
4338 2 3 1 0
4339 3 4 2 0
4340 4 5 1 0
4341 5 6 2 0
4342 6 7 1 0
4343 7 8 2 0
4344 8 9 1 0
4345 9 10 2 0
4346 9 11 2 0
4347 9 12 1 0
4348 12 13 1 0
4349 13 14 1 0
4350 14 15 1 0
4351 14 16 2 0
4352 8 3 1 0
4353 M END
4354 $$$$
4355
4356 RDKit 2D
4357
4358 17 17 0 0 0 0 0 0 0 0999 V2000
4359 3.8707 -0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4360 2.7113 0.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4361 1.5520 1.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4362 3.6631 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4363 1.7595 -0.9879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4364 2.2876 -2.3918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4365 0.2796 -0.7433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4366 0.0350 -2.2232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4367 0.5242 0.7367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4368 -1.2003 -0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4369 -2.1521 -1.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4370 -3.6320 -1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4371 -4.1602 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4372 -3.2084 1.1499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4373 -1.7284 0.9053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4374 -0.7766 2.0646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4375 0.1752 3.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4376 1 2 1 0
4377 2 3 1 0
4378 2 4 1 0
4379 2 5 1 0
4380 5 6 1 0
4381 5 7 1 0
4382 7 8 2 0
4383 7 9 2 0
4384 7 10 1 0
4385 10 11 2 0
4386 11 12 1 0
4387 12 13 2 0
4388 13 14 1 0
4389 14 15 2 0
4390 15 16 1 0
4391 16 17 3 0
4392 15 10 1 0
4393 M END
4394 $$$$
4395
4396 RDKit 2D
4397
4398 17 17 0 0 0 0 0 0 0 0999 V2000
4399 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4400 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4401 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4402 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4403 2.3068 0.1649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4404 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4405 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4406 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4407 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4408 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4409 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4410 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4411 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4412 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4413 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4414 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4415 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4416 1 2 1 0
4417 2 3 1 0
4418 2 4 1 0
4419 2 5 1 0
4420 5 6 1 0
4421 6 7 1 0
4422 7 8 2 0
4423 7 9 2 0
4424 7 10 1 0
4425 10 11 2 0
4426 11 12 1 0
4427 12 13 2 0
4428 13 14 1 0
4429 14 15 2 0
4430 15 16 1 0
4431 16 17 3 0
4432 15 10 1 0
4433 M END
4434 $$$$
4435
4436 RDKit 2D
4437
4438 19 19 0 0 0 0 0 0 0 0999 V2000
4439 6.7087 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4440 5.6622 0.3263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4441 4.2083 0.6953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4442 3.1618 -0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4443 3.5691 -1.8229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4444 1.7079 -0.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4445 0.6613 -1.0849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4446 1.0687 -2.5285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4447 -0.7926 -0.7158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4448 -1.1616 -2.1697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4449 -0.4235 0.7381 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4450 -2.2465 -0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4451 -3.2930 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4452 -4.7469 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4453 -5.1543 0.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4454 -4.1077 1.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4455 -2.6538 1.0968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4456 -1.6073 2.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4457 -0.5608 3.2460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4458 1 2 1 0
4459 2 3 1 0
4460 3 4 1 0
4461 4 5 2 0
4462 4 6 1 0
4463 6 7 1 0
4464 7 8 1 0
4465 7 9 1 0
4466 9 10 2 0
4467 9 11 2 0
4468 9 12 1 0
4469 12 13 2 0
4470 13 14 1 0
4471 14 15 2 0
4472 15 16 1 0
4473 16 17 2 0
4474 17 18 1 0
4475 18 19 3 0
4476 17 12 1 0
4477 M END
4478 $$$$
4479
4480 RDKit 2D
4481
4482 19 19 0 0 0 0 0 0 0 0999 V2000
4483 7.8026 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4484 6.3887 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4485 5.2480 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4486 3.8341 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4487 3.5609 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4488 2.6934 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4489 1.2795 -0.5258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4490 0.1388 -1.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4491 -1.2752 -0.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4492 -1.7760 -2.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4493 -0.7743 0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4494 -2.6891 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4495 -3.8298 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4496 -5.2437 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4497 -5.5169 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4498 -4.3762 1.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4499 -2.9623 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4500 -1.8216 1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4501 -0.6809 2.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4502 1 2 1 0
4503 2 3 1 0
4504 3 4 1 0
4505 4 5 2 0
4506 4 6 1 0
4507 6 7 1 0
4508 7 8 1 0
4509 8 9 1 0
4510 9 10 2 0
4511 9 11 2 0
4512 9 12 1 0
4513 12 13 2 0
4514 13 14 1 0
4515 14 15 2 0
4516 15 16 1 0
4517 16 17 2 0
4518 17 18 1 0
4519 18 19 3 0
4520 17 12 1 0
4521 M END
4522 $$$$
4523
4524 RDKit 2D
4525
4526 21 22 0 0 0 0 0 0 0 0999 V2000
4527 -6.0250 -1.1385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4528 -4.6559 -0.5256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4529 -4.5022 0.9665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4530 -3.1332 1.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4531 -1.9178 0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4532 -0.5488 1.3132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4533 -0.3950 2.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4534 0.6666 0.4340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4535 -0.2126 -0.7814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4536 1.5458 1.6493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4537 1.8819 -0.4452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4538 1.7282 -1.9373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4539 2.9435 -2.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4540 4.3126 -2.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4541 4.4663 -0.7115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4542 3.2510 0.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4543 3.4047 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4544 3.5584 3.1519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4545 -2.0715 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4546 -0.8562 -1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4547 -3.4406 -1.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4548 1 2 1 0
4549 2 3 2 0
4550 3 4 1 0
4551 4 5 2 0
4552 5 6 1 0
4553 6 7 1 0
4554 6 8 1 0
4555 8 9 2 0
4556 8 10 2 0
4557 8 11 1 0
4558 11 12 2 0
4559 12 13 1 0
4560 13 14 2 0
4561 14 15 1 0
4562 15 16 2 0
4563 16 17 1 0
4564 17 18 3 0
4565 5 19 1 0
4566 19 20 1 0
4567 19 21 2 0
4568 21 2 1 0
4569 16 11 1 0
4570 M END
4571 $$$$
4572
4573 RDKit 2D
4574
4575 21 22 0 0 0 0 0 0 0 0999 V2000
4576 6.9637 -0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4577 5.5163 -0.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4578 4.4517 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4579 3.0043 -1.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4580 2.6214 0.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4581 1.1740 0.6424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4582 0.1094 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4583 -1.3381 -0.0208 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4584 -0.9445 1.4267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4585 -1.7316 -1.4682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4586 -2.7855 0.3728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4587 -3.1684 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4588 -4.6158 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4589 -5.6804 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4590 -5.2975 -0.2903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4591 -3.8501 -0.6839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4592 -3.4672 -2.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4593 -3.0843 -3.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4594 3.6860 1.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4595 3.3031 2.7558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4596 5.1334 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4597 1 2 1 0
4598 2 3 2 0
4599 3 4 1 0
4600 4 5 2 0
4601 5 6 1 0
4602 6 7 1 0
4603 7 8 1 0
4604 8 9 2 0
4605 8 10 2 0
4606 8 11 1 0
4607 11 12 2 0
4608 12 13 1 0
4609 13 14 2 0
4610 14 15 1 0
4611 15 16 2 0
4612 16 17 1 0
4613 17 18 3 0
4614 5 19 1 0
4615 19 20 1 0
4616 19 21 2 0
4617 21 2 1 0
4618 16 11 1 0
4619 M END
4620 $$$$
4621
4622 RDKit 2D
4623
4624 21 22 0 0 0 0 0 0 0 0999 V2000
4625 -5.7651 -0.6764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4626 -4.3578 -0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4627 -4.1038 1.3211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4628 -2.6965 1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4629 -1.5433 0.8812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4630 -0.1360 1.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4631 -1.7973 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4632 -0.6440 -1.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4633 -0.8980 -3.0346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4634 0.7633 -1.0371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4635 0.2441 0.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4636 1.2825 -2.4444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4637 2.1706 -0.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4638 3.3239 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4639 4.7311 -0.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4640 4.9851 0.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4641 3.8319 1.4797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4642 2.4246 0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4643 1.2713 1.9196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4644 0.1180 2.8787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4645 -3.2045 -1.1163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4646 1 2 1 0
4647 2 3 2 0
4648 3 4 1 0
4649 4 5 2 0
4650 5 6 1 0
4651 5 7 1 0
4652 7 8 1 0
4653 8 9 1 0
4654 8 10 1 0
4655 10 11 2 0
4656 10 12 2 0
4657 10 13 1 0
4658 13 14 2 0
4659 14 15 1 0
4660 15 16 2 0
4661 16 17 1 0
4662 17 18 2 0
4663 18 19 1 0
4664 19 20 3 0
4665 7 21 2 0
4666 21 2 1 0
4667 18 13 1 0
4668 M END
4669 $$$$
4670
4671 RDKit 2D
4672
4673 21 22 0 0 0 0 0 0 0 0999 V2000
4674 -5.3084 -2.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4675 -4.6835 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4676 -5.5519 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4677 -4.9270 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4678 -3.4336 1.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4679 -2.8087 2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4680 -2.5651 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4681 -1.0717 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4682 -0.2033 -0.8890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4683 1.2901 -0.7484 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4684 1.1495 0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4685 1.4307 -2.2418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4686 2.7835 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4687 3.6520 -1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4688 5.1454 -1.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4689 5.7703 -0.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4690 4.9018 0.8965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4691 3.4084 0.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4692 2.5400 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4693 1.6715 3.2019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4694 -3.1901 -1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4695 1 2 1 0
4696 2 3 2 0
4697 3 4 1 0
4698 4 5 2 0
4699 5 6 1 0
4700 5 7 1 0
4701 7 8 1 0
4702 8 9 1 0
4703 9 10 1 0
4704 10 11 2 0
4705 10 12 2 0
4706 10 13 1 0
4707 13 14 2 0
4708 14 15 1 0
4709 15 16 2 0
4710 16 17 1 0
4711 17 18 2 0
4712 18 19 1 0
4713 19 20 3 0
4714 7 21 2 0
4715 21 2 1 0
4716 18 13 1 0
4717 M END
4718 $$$$
4719
4720 RDKit 2D
4721
4722 21 22 0 0 0 0 0 0 0 0999 V2000
4723 -1.1522 -3.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4724 -1.0452 -1.6081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4725 -2.2875 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4726 -3.6367 -1.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4727 -4.8789 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4728 -4.7720 0.9141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4729 -3.4227 1.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4730 -2.1805 0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4731 -0.8313 1.3842 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4732 -0.7243 2.8804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4733 0.4110 0.5435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4734 -0.4298 -0.6987 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4735 1.2517 1.7858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4736 1.6532 -0.2972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4737 1.5462 -1.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4738 2.7885 -2.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4739 4.1377 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4740 4.2447 -0.4825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4741 3.0024 0.3582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4742 3.1094 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4743 3.2164 3.3506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4744 1 2 1 0
4745 2 3 1 0
4746 3 4 2 0
4747 4 5 1 0
4748 5 6 2 0
4749 6 7 1 0
4750 7 8 2 0
4751 8 9 1 0
4752 9 10 1 0
4753 9 11 1 0
4754 11 12 2 0
4755 11 13 2 0
4756 11 14 1 0
4757 14 15 2 0
4758 15 16 1 0
4759 16 17 2 0
4760 17 18 1 0
4761 18 19 2 0
4762 19 20 1 0
4763 20 21 3 0
4764 8 3 1 0
4765 19 14 1 0
4766 M END
4767 $$$$
4768
4769 RDKit 2D
4770
4771 21 22 0 0 0 0 0 0 0 0999 V2000
4772 -4.8489 -3.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4773 -3.6775 -2.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4774 -3.9032 -0.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4775 -5.3003 -0.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4776 -5.5259 1.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4777 -4.3545 2.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4778 -2.9574 1.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4779 -2.7318 0.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4780 -1.3347 -0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4781 -0.1633 0.6615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4782 1.2338 0.1155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4783 0.6878 -1.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4784 1.7799 1.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4785 2.6309 -0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4786 2.8566 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4787 4.2537 -2.4594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4788 5.4251 -1.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4789 5.1994 -0.0396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4790 3.8023 0.5064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4791 3.5767 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4792 3.3510 3.4723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4793 1 2 1 0
4794 2 3 1 0
4795 3 4 2 0
4796 4 5 1 0
4797 5 6 2 0
4798 6 7 1 0
4799 7 8 2 0
4800 8 9 1 0
4801 9 10 1 0
4802 10 11 1 0
4803 11 12 2 0
4804 11 13 2 0
4805 11 14 1 0
4806 14 15 2 0
4807 15 16 1 0
4808 16 17 2 0
4809 17 18 1 0
4810 18 19 2 0
4811 19 20 1 0
4812 20 21 3 0
4813 8 3 1 0
4814 19 14 1 0
4815 M END
4816 $$$$
4817
4818 RDKit 2D
4819
4820 20 21 0 0 0 0 0 0 0 0999 V2000
4821 -1.0424 -1.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4822 -2.3124 -1.0017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4823 -3.6386 -1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4824 -4.9087 -0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4825 -4.8525 0.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4826 -3.5264 1.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4827 -2.2563 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4828 -0.9301 1.1981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4829 -0.8740 2.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4830 0.3400 0.4001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4831 -0.4581 -0.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4832 1.1381 1.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4833 1.6100 -0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4834 1.5539 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4835 2.8240 -2.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4836 4.1502 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4837 4.2063 -0.4953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4838 2.9362 0.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4839 2.9924 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4840 3.0485 3.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4841 1 2 1 0
4842 2 3 2 0
4843 3 4 1 0
4844 4 5 2 0
4845 5 6 1 0
4846 6 7 2 0
4847 7 8 1 0
4848 8 9 1 0
4849 8 10 1 0
4850 10 11 2 0
4851 10 12 2 0
4852 10 13 1 0
4853 13 14 2 0
4854 14 15 1 0
4855 15 16 2 0
4856 16 17 1 0
4857 17 18 2 0
4858 18 19 1 0
4859 19 20 3 0
4860 7 2 1 0
4861 18 13 1 0
4862 M END
4863 $$$$
4864
4865 RDKit 2D
4866
4867 20 21 0 0 0 0 0 0 0 0999 V2000
4868 -3.7370 -2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4869 -4.0727 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4870 -5.5067 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4871 -5.8425 0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4872 -4.7443 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4873 -3.3104 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4874 -2.9746 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4875 -1.5406 -0.5463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4876 -0.4424 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4877 0.9915 0.0354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4878 0.5514 -1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4879 1.4317 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4880 2.4255 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4881 2.7613 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4882 4.1953 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4883 5.2934 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4884 4.9576 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4885 3.5237 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4886 3.1879 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4887 2.8521 3.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4888 1 2 1 0
4889 2 3 2 0
4890 3 4 1 0
4891 4 5 2 0
4892 5 6 1 0
4893 6 7 2 0
4894 7 8 1 0
4895 8 9 1 0
4896 9 10 1 0
4897 10 11 2 0
4898 10 12 2 0
4899 10 13 1 0
4900 13 14 2 0
4901 14 15 1 0
4902 15 16 2 0
4903 16 17 1 0
4904 17 18 2 0
4905 18 19 1 0
4906 19 20 3 0
4907 7 2 1 0
4908 18 13 1 0
4909 M END
4910 $$$$
4911
4912 RDKit 2D
4913
4914 21 22 0 0 0 0 0 0 0 0999 V2000
4915 5.1639 -1.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4916 3.9434 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4917 2.5780 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4918 1.3575 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4919 1.5023 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4920 0.2818 1.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4921 0.4267 3.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4922 -1.0836 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4923 -0.4626 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4924 -1.7046 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4925 -2.4490 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4926 -3.6695 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4927 -5.0349 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4928 -5.1798 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4929 -3.9593 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4930 -2.5939 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4931 -1.3733 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4932 -0.1528 -2.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4933 2.8677 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4934 4.0883 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4935 5.4537 1.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4936 1 2 1 0
4937 2 3 2 0
4938 3 4 1 0
4939 4 5 2 0
4940 5 6 1 0
4941 6 7 1 0
4942 6 8 1 0
4943 8 9 2 0
4944 8 10 2 0
4945 8 11 1 0
4946 11 12 2 0
4947 12 13 1 0
4948 13 14 2 0
4949 14 15 1 0
4950 15 16 2 0
4951 16 17 1 0
4952 17 18 3 0
4953 5 19 1 0
4954 19 20 2 0
4955 20 21 1 0
4956 20 2 1 0
4957 16 11 1 0
4958 M END
4959 $$$$
4960
4961 RDKit 2D
4962
4963 21 22 0 0 0 0 0 0 0 0999 V2000
4964 -6.8427 0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4965 -5.3456 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4966 -4.6768 1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4967 -3.1797 1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4968 -2.3513 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4969 -0.8541 0.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4970 -0.0257 -0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4971 1.4715 -0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4972 1.3793 0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4973 1.5637 -2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4974 2.9687 -0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4975 3.7971 -1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4976 5.2942 -1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4977 5.9630 -0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4978 5.1346 0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4979 3.6374 0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4980 2.8090 2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4981 1.9806 3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4982 -3.0200 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4983 -4.5172 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4984 -5.1859 -2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4985 1 2 1 0
4986 2 3 2 0
4987 3 4 1 0
4988 4 5 2 0
4989 5 6 1 0
4990 6 7 1 0
4991 7 8 1 0
4992 8 9 2 0
4993 8 10 2 0
4994 8 11 1 0
4995 11 12 2 0
4996 12 13 1 0
4997 13 14 2 0
4998 14 15 1 0
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5000 16 17 1 0
5001 17 18 3 0
5002 5 19 1 0
5003 19 20 2 0
5004 20 21 1 0
5005 20 2 1 0
5006 16 11 1 0
5007 M END
5008 $$$$
5009
5010 RDKit 2D
5011
5012 20 21 0 0 0 0 0 0 0 0999 V2000
5013 -5.7728 -0.5979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5014 -4.3647 -0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5015 -4.1086 1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5016 -2.7005 1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5017 -1.5487 0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5018 -1.8048 -0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5019 -0.6530 -1.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5020 -0.9092 -2.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5021 0.7551 -0.9682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5022 0.2379 0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5023 1.2722 -2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5024 2.1631 -0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5025 3.3150 -1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5026 4.7230 -0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5027 4.9792 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5028 3.8273 1.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5029 2.4193 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5030 1.2674 1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5031 0.1156 2.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5032 -3.2129 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5033 1 2 1 0
5034 2 3 2 0
5035 3 4 1 0
5036 4 5 2 0
5037 5 6 1 0
5038 6 7 1 0
5039 7 8 1 0
5040 7 9 1 0
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5043 9 12 1 0
5044 12 13 2 0
5045 13 14 1 0
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5047 15 16 1 0
5048 16 17 2 0
5049 17 18 1 0
5050 18 19 3 0
5051 6 20 2 0
5052 20 2 1 0
5053 17 12 1 0
5054 M END
5055 $$$$
5056
5057 RDKit 2D
5058
5059 20 21 0 0 0 0 0 0 0 0999 V2000
5060 -5.5384 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5061 -4.8637 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5062 -5.6866 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5063 -5.0120 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5064 -3.5144 1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5065 -2.6915 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5066 -1.1940 0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5067 -0.3711 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5068 1.1265 -0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5069 1.0409 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5070 1.2121 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5071 2.6241 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5072 3.4470 -1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5073 4.9445 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5074 5.6192 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5075 4.7963 0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5076 3.2987 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5077 2.4758 2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5078 1.6529 3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5079 -3.3662 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5080 1 2 1 0
5081 2 3 2 0
5082 3 4 1 0
5083 4 5 2 0
5084 5 6 1 0
5085 6 7 1 0
5086 7 8 1 0
5087 8 9 1 0
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5090 9 12 1 0
5091 12 13 2 0
5092 13 14 1 0
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5094 15 16 1 0
5095 16 17 2 0
5096 17 18 1 0
5097 18 19 3 0
5098 6 20 2 0
5099 20 2 1 0
5100 17 12 1 0
5101 M END
5102 $$$$
5103
5104 RDKit 2D
5105
5106 21 22 0 0 0 0 0 0 0 0999 V2000
5107 6.6331 -1.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5108 5.3034 -0.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5109 3.9736 -0.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5110 2.7077 -1.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5111 1.3779 -0.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5112 1.3141 1.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5113 -0.0157 1.8224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5114 -0.0795 3.3211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5115 -1.2816 1.0178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5116 -0.4771 -0.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5117 -2.0862 2.2838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5118 -2.5476 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5119 -3.8774 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5120 -5.1433 0.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5121 -5.0795 -1.3959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5122 -3.7498 -2.0899 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5123 -2.4838 -1.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5124 -1.1540 -1.9794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5125 0.1757 -2.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5126 2.5801 1.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5127 3.9098 1.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5128 1 2 3 0
5129 2 3 1 0
5130 3 4 2 0
5131 4 5 1 0
5132 5 6 2 0
5133 6 7 1 0
5134 7 8 1 0
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5137 9 11 2 0
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5140 13 14 1 0
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5144 17 18 1 0
5145 18 19 3 0
5146 6 20 1 0
5147 20 21 2 0
5148 21 3 1 0
5149 17 12 1 0
5150 M END
5151 $$$$
5152
5153 RDKit 2D
5154
5155 21 22 0 0 0 0 0 0 0 0999 V2000
5156 -8.1810 -0.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5157 -6.6885 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5158 -5.1960 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5159 -4.5790 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5160 -3.0865 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5161 -2.2109 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5162 -0.7183 0.3633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5163 0.1573 -0.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5164 1.6498 -0.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5165 1.5005 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5166 1.7992 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5167 3.1424 -0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5168 4.0180 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5169 5.5105 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5170 6.1275 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5171 5.2519 0.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5172 3.7593 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5173 2.8837 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5174 2.0081 3.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5175 -2.8278 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5176 -4.3203 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5177 1 2 3 0
5178 2 3 1 0
5179 3 4 2 0
5180 4 5 1 0
5181 5 6 2 0
5182 6 7 1 0
5183 7 8 1 0
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5187 9 12 1 0
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5189 13 14 1 0
5190 14 15 2 0
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5194 18 19 3 0
5195 6 20 1 0
5196 20 21 2 0
5197 21 3 1 0
5198 17 12 1 0
5199 M END
5200 $$$$
5201
5202 RDKit 2D
5203
5204 20 21 0 0 0 0 0 0 0 0999 V2000
5205 5.5200 -1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5206 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5207 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5208 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5209 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5210 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5211 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5212 -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5213 -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5214 -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5215 -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5216 -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5217 -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5218 -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5219 -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5220 -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5221 -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5222 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5223 3.0653 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5224 4.3278 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5225 1 2 1 0
5226 2 3 2 0
5227 3 4 1 0
5228 4 5 2 0
5229 5 6 1 0
5230 6 7 1 0
5231 6 8 1 0
5232 8 9 2 0
5233 8 10 2 0
5234 8 11 1 0
5235 11 12 2 0
5236 12 13 1 0
5237 13 14 2 0
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5239 15 16 2 0
5240 16 17 1 0
5241 17 18 3 0
5242 5 19 1 0
5243 19 20 2 0
5244 20 2 1 0
5245 16 11 1 0
5246 M END
5247 $$$$
5248
5249 RDKit 2D
5250
5251 20 21 0 0 0 0 0 0 0 0999 V2000
5252 -7.0936 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5253 -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5254 -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5255 -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5256 -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5257 -1.1318 0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5258 -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5259 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5260 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5261 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5262 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5263 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5264 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5265 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5266 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5267 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5268 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5269 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5270 -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5271 -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5272 1 2 1 0
5273 2 3 2 0
5274 3 4 1 0
5275 4 5 2 0
5276 5 6 1 0
5277 6 7 1 0
5278 7 8 1 0
5279 8 9 2 0
5280 8 10 2 0
5281 8 11 1 0
5282 11 12 2 0
5283 12 13 1 0
5284 13 14 2 0
5285 14 15 1 0
5286 15 16 2 0
5287 16 17 1 0
5288 17 18 3 0
5289 5 19 1 0
5290 19 20 2 0
5291 20 2 1 0
5292 16 11 1 0
5293 M END
5294 $$$$
5295
5296 RDKit 2D
5297
5298 21 22 0 0 0 0 0 0 0 0999 V2000
5299 5.4631 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5300 5.3768 -0.8349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5301 4.0368 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5302 2.7830 -0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5303 1.4430 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5304 1.3567 1.1872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5305 0.0167 1.8612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5306 -0.0696 3.3587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5307 -1.2371 1.0377 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5308 -0.4136 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5309 -2.0606 2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5310 -2.4908 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5311 -3.8308 0.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5312 -5.0846 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5313 -4.9983 -1.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5314 -3.6583 -2.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5315 -2.4045 -1.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5316 -1.0645 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5317 0.2756 -2.6314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5318 2.6104 2.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5319 3.9505 1.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5320 1 2 1 0
5321 2 3 1 0
5322 3 4 2 0
5323 4 5 1 0
5324 5 6 2 0
5325 6 7 1 0
5326 7 8 1 0
5327 7 9 1 0
5328 9 10 2 0
5329 9 11 2 0
5330 9 12 1 0
5331 12 13 2 0
5332 13 14 1 0
5333 14 15 2 0
5334 15 16 1 0
5335 16 17 2 0
5336 17 18 1 0
5337 18 19 3 0
5338 6 20 1 0
5339 20 21 2 0
5340 21 3 1 0
5341 17 12 1 0
5342 M END
5343 $$$$
5344
5345 RDKit 2D
5346
5347 21 22 0 0 0 0 0 0 0 0999 V2000
5348 -7.6204 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5349 -6.7038 -0.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5350 -5.2172 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5351 -4.6472 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5352 -3.1606 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5353 -2.2440 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5354 -0.7574 0.2725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5355 0.1592 -0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5356 1.6458 -0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5357 1.4456 0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5358 1.8460 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5359 3.1324 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5360 4.0490 -1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5361 5.5356 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5362 6.1056 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5363 5.1889 1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5364 3.7023 0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5365 2.7857 2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5366 1.8691 3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5367 -2.8140 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5368 -4.3005 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5369 1 2 1 0
5370 2 3 1 0
5371 3 4 2 0
5372 4 5 1 0
5373 5 6 2 0
5374 6 7 1 0
5375 7 8 1 0
5376 8 9 1 0
5377 9 10 2 0
5378 9 11 2 0
5379 9 12 1 0
5380 12 13 2 0
5381 13 14 1 0
5382 14 15 2 0
5383 15 16 1 0
5384 16 17 2 0
5385 17 18 1 0
5386 18 19 3 0
5387 6 20 1 0
5388 20 21 2 0
5389 21 3 1 0
5390 17 12 1 0
5391 M END
5392 $$$$
5393
5394 RDKit 2D
5395
5396 19 20 0 0 0 0 0 0 0 0999 V2000
5397 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5398 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5399 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5400 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5401 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5402 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5403 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5404 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5405 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5406 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5407 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5408 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5409 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5410 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5411 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5412 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5413 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5414 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5415 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5416 1 2 3 0
5417 2 3 1 0
5418 3 4 2 0
5419 4 5 1 0
5420 5 6 2 0
5421 6 7 1 0
5422 7 8 2 0
5423 8 9 1 0
5424 9 10 2 0
5425 9 11 2 0
5426 9 12 1 0
5427 12 13 1 0
5428 12 14 1 0
5429 14 15 2 0
5430 15 16 1 0
5431 16 17 2 0
5432 17 18 1 0
5433 18 19 2 0
5434 8 3 1 0
5435 19 14 1 0
5436 M END
5437 $$$$
5438
5439 RDKit 2D
5440
5441 19 20 0 0 0 0 0 0 0 0999 V2000
5442 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5443 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5444 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5445 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5446 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5447 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5448 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5449 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5450 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5451 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5452 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5453 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5454 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5455 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5456 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5457 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5458 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5459 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5460 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5461 1 2 3 0
5462 2 3 1 0
5463 3 4 2 0
5464 4 5 1 0
5465 5 6 2 0
5466 6 7 1 0
5467 7 8 2 0
5468 8 9 1 0
5469 9 10 2 0
5470 9 11 2 0
5471 9 12 1 0
5472 12 13 1 0
5473 13 14 1 0
5474 14 15 2 0
5475 15 16 1 0
5476 16 17 2 0
5477 17 18 1 0
5478 18 19 2 0
5479 8 3 1 0
5480 19 14 1 0
5481 M END
5482 $$$$
5483
5484 RDKit 2D
5485
5486 19 20 0 0 0 0 0 0 0 0999 V2000
5487 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5488 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5489 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5490 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5491 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5492 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5493 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5494 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5495 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5496 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5497 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5498 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5499 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5500 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5501 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5502 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5503 4.4587 -1.2061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5504 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5505 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5506 1 2 3 0
5507 2 3 1 0
5508 3 4 2 0
5509 4 5 1 0
5510 5 6 2 0
5511 6 7 1 0
5512 7 8 2 0
5513 8 9 1 0
5514 9 10 2 0
5515 9 11 2 0
5516 9 12 1 0
5517 12 13 1 0
5518 12 14 1 0
5519 14 15 2 0
5520 15 16 1 0
5521 16 17 2 0
5522 17 18 1 0
5523 18 19 2 0
5524 8 3 1 0
5525 19 14 1 0
5526 M END
5527 $$$$
5528
5529 RDKit 2D
5530
5531 19 20 0 0 0 0 0 0 0 0999 V2000
5532 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5533 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5534 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5535 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5536 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5537 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5538 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5539 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5540 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5541 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5542 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5543 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5544 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5545 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5546 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5547 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5548 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5549 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5550 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5551 1 2 3 0
5552 2 3 1 0
5553 3 4 2 0
5554 4 5 1 0
5555 5 6 2 0
5556 6 7 1 0
5557 7 8 2 0
5558 8 9 1 0
5559 9 10 2 0
5560 9 11 2 0
5561 9 12 1 0
5562 12 13 1 0
5563 13 14 1 0
5564 14 15 2 0
5565 15 16 1 0
5566 16 17 2 0
5567 17 18 1 0
5568 18 19 2 0
5569 8 3 1 0
5570 19 14 1 0
5571 M END
5572 $$$$
5573
5574 RDKit 2D
5575
5576 19 20 0 0 0 0 0 0 0 0999 V2000
5577 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5578 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5579 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5580 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5581 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5582 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5583 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5584 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5585 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5586 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5587 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5588 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5589 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5590 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5591 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5592 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5593 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5594 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5595 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5596 1 2 3 0
5597 2 3 1 0
5598 3 4 2 0
5599 4 5 1 0
5600 5 6 2 0
5601 6 7 1 0
5602 7 8 2 0
5603 8 9 1 0
5604 9 10 2 0
5605 9 11 2 0
5606 9 12 1 0
5607 12 13 1 0
5608 12 14 1 0
5609 14 15 1 0
5610 15 16 1 0
5611 16 17 1 0
5612 17 18 1 0
5613 18 19 1 0
5614 8 3 1 0
5615 19 14 1 0
5616 M END
5617 $$$$
5618
5619 RDKit 2D
5620
5621 19 20 0 0 0 0 0 0 0 0999 V2000
5622 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5623 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5624 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5625 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5626 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5627 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5628 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5629 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5630 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5631 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5632 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5633 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5634 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5635 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5636 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5637 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5638 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5639 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5640 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5641 1 2 3 0
5642 2 3 1 0
5643 3 4 2 0
5644 4 5 1 0
5645 5 6 2 0
5646 6 7 1 0
5647 7 8 2 0
5648 8 9 1 0
5649 9 10 2 0
5650 9 11 2 0
5651 9 12 1 0
5652 12 13 1 0
5653 13 14 1 0
5654 14 15 1 0
5655 15 16 1 0
5656 16 17 1 0
5657 17 18 1 0
5658 18 19 1 0
5659 8 3 1 0
5660 19 14 1 0
5661 M END
5662 $$$$
5663
5664 RDKit 2D
5665
5666 15 15 0 0 0 0 0 0 0 0999 V2000
5667 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5668 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5669 2.6590 1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5670 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5671 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5672 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5673 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5674 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5675 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5676 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5677 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5678 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5679 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5680 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5681 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5682 1 2 2 0
5683 2 3 1 0
5684 2 4 1 0
5685 4 5 1 0
5686 5 6 2 0
5687 5 7 2 0
5688 5 8 1 0
5689 8 9 2 0
5690 9 10 1 0
5691 10 11 2 0
5692 11 12 1 0
5693 12 13 2 0
5694 13 14 1 0
5695 14 15 3 0
5696 13 8 1 0
5697 M END
5698 $$$$
5699
5700 RDKit 2D
5701
5702 17 17 0 0 0 0 0 0 0 0999 V2000
5703 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5704 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5705 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5706 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5707 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5708 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5709 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5710 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5711 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5712 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5713 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5714 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5715 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5716 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5717 2.3739 0.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5718 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5719 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5720 1 2 2 0
5721 2 3 1 0
5722 3 4 1 0
5723 4 5 2 0
5724 4 6 2 0
5725 4 7 1 0
5726 7 8 2 0
5727 8 9 1 0
5728 9 10 2 0
5729 10 11 1 0
5730 11 12 2 0
5731 12 13 1 0
5732 13 14 3 0
5733 2 15 1 0
5734 15 16 1 0
5735 16 17 1 0
5736 12 7 1 0
5737 M END
5738 $$$$
5739
5740 RDKit 2D
5741
5742 16 16 0 0 0 0 0 0 0 0999 V2000
5743 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5744 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5745 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5746 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5747 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5748 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5749 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5750 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5751 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5752 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5753 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5754 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5755 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5756 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5757 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5758 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5759 1 2 2 0
5760 2 3 1 0
5761 3 4 1 0
5762 4 5 2 0
5763 4 6 2 0
5764 4 7 1 0
5765 7 8 2 0
5766 8 9 1 0
5767 9 10 2 0
5768 10 11 1 0
5769 11 12 2 0
5770 12 13 1 0
5771 13 14 3 0
5772 2 15 1 0
5773 15 16 1 0
5774 12 7 1 0
5775 M END
5776 $$$$
5777
5778 RDKit 2D
5779
5780 19 19 0 0 0 0 0 0 0 0999 V2000
5781 5.8607 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5782 4.4788 -0.5555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5783 3.2825 -1.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5784 1.9007 -0.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5785 0.7044 -1.7818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5786 -0.6774 -1.1983 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5787 -1.2610 -2.5801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5788 -0.0939 0.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5789 -2.0593 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5790 -3.2555 -1.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5791 -4.6374 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5792 -4.8229 0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5793 -3.6267 1.4573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5794 -2.2448 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5795 -1.0485 1.7787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5796 0.1477 2.6836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5797 1.7151 0.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5798 2.9114 1.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5799 2.7259 3.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5800 1 2 1 0
5801 2 3 1 0
5802 3 4 2 3
5803 4 5 1 0
5804 5 6 1 0
5805 6 7 2 0
5806 6 8 2 0
5807 6 9 1 0
5808 9 10 2 0
5809 10 11 1 0
5810 11 12 2 0
5811 12 13 1 0
5812 13 14 2 0
5813 14 15 1 0
5814 15 16 3 0
5815 4 17 1 0
5816 17 18 1 0
5817 18 19 1 0
5818 14 9 1 0
5819 M END
5820 $$$$
5821
5822 RDKit 2D
5823
5824 19 19 0 0 0 0 0 0 0 0999 V2000
5825 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5826 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5827 5.3908 -0.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5828 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5829 2.8449 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5830 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5831 1.1236 0.9938 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5832 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5833 -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5834 -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5835 -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5836 -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5837 -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5838 -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5839 -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5840 -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5841 -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5842 -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5843 -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5844 1 2 1 0
5845 2 3 1 0
5846 3 4 1 0
5847 4 5 1 0
5848 5 6 2 3
5849 6 7 1 0
5850 6 8 1 0
5851 8 9 1 0
5852 9 10 2 0
5853 9 11 2 0
5854 9 12 1 0
5855 12 13 2 0
5856 13 14 1 0
5857 14 15 2 0
5858 15 16 1 0
5859 16 17 2 0
5860 17 18 1 0
5861 18 19 3 0
5862 17 12 1 0
5863 M END
5864 $$$$
5865
5866 RDKit 2D
5867
5868 17 18 0 0 0 0 0 0 0 0999 V2000
5869 -0.1319 -3.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5870 -1.0995 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5871 -2.0670 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5872 -3.5435 -1.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5873 -4.5110 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5874 -4.0021 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5875 -2.5257 1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5876 -1.5581 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5877 -0.0817 0.8393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5878 -0.3465 2.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5879 0.1831 -0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5880 1.3947 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5881 2.3623 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5882 1.8534 -1.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5883 3.8387 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5884 4.9850 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5885 5.2498 -0.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5886 1 2 3 0
5887 2 3 1 0
5888 3 4 2 0
5889 4 5 1 0
5890 5 6 2 0
5891 6 7 1 0
5892 7 8 2 0
5893 8 9 1 0
5894 9 10 2 0
5895 9 11 2 0
5896 9 12 1 0
5897 12 13 1 0
5898 13 14 1 0
5899 13 15 2 3
5900 15 16 1 0
5901 16 17 1 0
5902 8 3 1 0
5903 17 15 1 0
5904 M END
5905 $$$$
5906
5907 RDKit 2D
5908
5909 20 21 0 0 0 0 0 0 0 0999 V2000
5910 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5911 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5912 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5913 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5914 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5915 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5916 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5917 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5918 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5919 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5920 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5921 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5922 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5923 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5924 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5925 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5926 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5927 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5928 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5929 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5930 1 2 3 0
5931 2 3 1 0
5932 3 4 2 0
5933 4 5 1 0
5934 5 6 2 0
5935 6 7 1 0
5936 7 8 2 0
5937 8 9 1 0
5938 9 10 2 0
5939 9 11 2 0
5940 9 12 1 0
5941 12 13 2 3
5942 13 14 1 0
5943 13 15 1 0
5944 15 16 2 0
5945 16 17 1 0
5946 17 18 2 0
5947 18 19 1 0
5948 19 20 2 0
5949 8 3 1 0
5950 20 15 1 0
5951 M END
5952 $$$$
5953
5954 RDKit 2D
5955
5956 20 21 0 0 0 0 0 0 0 0999 V2000
5957 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5958 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5959 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5960 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5961 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5962 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5963 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5964 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5965 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5966 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5967 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5968 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5969 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5970 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5971 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5972 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5973 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5974 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5975 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5976 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5977 1 2 3 0
5978 2 3 1 0
5979 3 4 2 0
5980 4 5 1 0
5981 5 6 2 0
5982 6 7 1 0
5983 7 8 2 0
5984 8 9 1 0
5985 9 10 2 0
5986 9 11 2 0
5987 9 12 1 0
5988 12 13 1 0
5989 13 14 2 0
5990 13 15 1 0
5991 15 16 2 0
5992 16 17 1 0
5993 17 18 2 0
5994 18 19 1 0
5995 19 20 2 0
5996 8 3 1 0
5997 20 15 1 0
5998 M END
5999 $$$$
6000
6001 RDKit 2D
6002
6003 20 21 0 0 0 0 0 0 0 0999 V2000
6004 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6005 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6006 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6007 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6008 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6009 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6010 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6011 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6012 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6013 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6014 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6015 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6016 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6017 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6018 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6019 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6020 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6021 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6022 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6023 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6024 1 2 3 0
6025 2 3 1 0
6026 3 4 2 0
6027 4 5 1 0
6028 5 6 2 0
6029 6 7 1 0
6030 7 8 2 0
6031 8 9 1 0
6032 9 10 2 0
6033 9 11 2 0
6034 9 12 1 0
6035 12 13 2 3
6036 13 14 1 0
6037 13 15 1 0
6038 15 16 2 0
6039 16 17 1 0
6040 17 18 2 0
6041 18 19 1 0
6042 19 20 2 0
6043 8 3 1 0
6044 20 15 1 0
6045 M END
6046 $$$$
6047
6048 RDKit 2D
6049
6050 20 21 0 0 0 0 0 0 0 0999 V2000
6051 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6052 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6053 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6054 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6055 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6056 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6057 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6058 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6059 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6060 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6061 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6062 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6063 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6064 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6065 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6066 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6067 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6068 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6069 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6070 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6071 1 2 3 0
6072 2 3 1 0
6073 3 4 2 0
6074 4 5 1 0
6075 5 6 2 0
6076 6 7 1 0
6077 7 8 2 0
6078 8 9 1 0
6079 9 10 2 0
6080 9 11 2 0
6081 9 12 1 0
6082 12 13 1 0
6083 13 14 2 0
6084 13 15 1 0
6085 15 16 2 0
6086 16 17 1 0
6087 17 18 2 0
6088 18 19 1 0
6089 19 20 2 0
6090 8 3 1 0
6091 20 15 1 0
6092 M END
6093 $$$$
6094
6095 RDKit 2D
6096
6097 20 21 0 0 0 0 0 0 0 0999 V2000
6098 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6099 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6100 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6101 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6102 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6103 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6104 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6105 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6106 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6107 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6108 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6109 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6110 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6111 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6112 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6113 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6114 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6115 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6116 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6117 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6118 1 2 3 0
6119 2 3 1 0
6120 3 4 2 0
6121 4 5 1 0
6122 5 6 2 0
6123 6 7 1 0
6124 7 8 2 0
6125 8 9 1 0
6126 9 10 2 0
6127 9 11 2 0
6128 9 12 1 0
6129 12 13 2 3
6130 13 14 1 0
6131 13 15 1 0
6132 15 16 2 0
6133 16 17 1 0
6134 17 18 2 0
6135 18 19 1 0
6136 19 20 2 0
6137 8 3 1 0
6138 20 15 1 0
6139 M END
6140 $$$$
6141
6142 RDKit 2D
6143
6144 20 21 0 0 0 0 0 0 0 0999 V2000
6145 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6146 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6147 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6148 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6149 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6150 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6151 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6152 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6153 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6154 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6155 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6156 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6157 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6158 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6159 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6160 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6161 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6162 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6163 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6164 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6165 1 2 3 0
6166 2 3 1 0
6167 3 4 2 0
6168 4 5 1 0
6169 5 6 2 0
6170 6 7 1 0
6171 7 8 2 0
6172 8 9 1 0
6173 9 10 2 0
6174 9 11 2 0
6175 9 12 1 0
6176 12 13 1 0
6177 13 14 2 0
6178 13 15 1 0
6179 15 16 2 0
6180 16 17 1 0
6181 17 18 2 0
6182 18 19 1 0
6183 19 20 2 0
6184 8 3 1 0
6185 20 15 1 0
6186 M END
6187 $$$$
6188
6189 RDKit 2D
6190
6191 15 15 0 0 0 0 0 0 0 0999 V2000
6192 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6193 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6194 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6195 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6196 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6197 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6198 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6199 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6200 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6201 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6202 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6203 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6204 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6205 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6206 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6207 1 2 3 0
6208 2 3 1 0
6209 3 4 2 0
6210 4 5 1 0
6211 5 6 2 0
6212 6 7 1 0
6213 7 8 2 0
6214 8 9 1 0
6215 9 10 2 0
6216 9 11 2 0
6217 9 12 1 0
6218 12 13 2 3
6219 13 14 1 0
6220 13 15 1 0
6221 8 3 1 0
6222 M END
6223 $$$$
6224
6225 RDKit 2D
6226
6227 15 15 0 0 0 0 0 0 0 0999 V2000
6228 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6229 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6230 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6231 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6232 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6233 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6234 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6235 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6236 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6237 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6238 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6239 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6240 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6241 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6242 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6243 1 2 3 0
6244 2 3 1 0
6245 3 4 2 0
6246 4 5 1 0
6247 5 6 2 0
6248 6 7 1 0
6249 7 8 2 0
6250 8 9 1 0
6251 9 10 2 0
6252 9 11 2 0
6253 9 12 1 0
6254 12 13 1 0
6255 13 14 2 0
6256 13 15 1 0
6257 8 3 1 0
6258 M END
6259 $$$$
6260
6261 RDKit 2D
6262
6263 18 18 0 0 0 0 0 0 0 0999 V2000
6264 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6265 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6266 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6267 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6268 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6269 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6270 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6271 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6272 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6273 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6274 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6275 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6276 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6277 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6278 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6279 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6280 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6281 4.2867 -1.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6282 1 2 3 0
6283 2 3 1 0
6284 3 4 2 0
6285 4 5 1 0
6286 5 6 2 0
6287 6 7 1 0
6288 7 8 2 0
6289 8 9 1 0
6290 9 10 2 0
6291 9 11 2 0
6292 9 12 1 0
6293 12 13 1 0
6294 13 14 2 0
6295 13 15 1 0
6296 15 16 2 3
6297 16 17 1 0
6298 16 18 1 0
6299 8 3 1 0
6300 M END
6301 $$$$
6302
6303 RDKit 2D
6304
6305 18 18 0 0 0 0 0 0 0 0999 V2000
6306 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6307 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6308 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6309 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6310 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6311 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6312 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6313 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6314 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6315 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6316 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6317 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6318 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6319 1.7344 -0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6320 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6321 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6322 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6323 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6324 1 2 3 0
6325 2 3 1 0
6326 3 4 2 0
6327 4 5 1 0
6328 5 6 2 0
6329 6 7 1 0
6330 7 8 2 0
6331 8 9 1 0
6332 9 10 2 0
6333 9 11 2 0
6334 9 12 1 0
6335 12 13 1 0
6336 13 14 1 0
6337 13 15 2 3
6338 15 16 1 0
6339 16 17 1 0
6340 16 18 2 0
6341 8 3 1 0
6342 M END
6343 $$$$
6344
6345 RDKit 2D
6346
6347 18 18 0 0 0 0 0 0 0 0999 V2000
6348 4.7616 0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6349 3.5536 0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6350 2.3455 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6351 3.2347 -2.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6352 1.4564 0.3598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6353 2.0580 1.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6354 1.1375 -1.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6355 -0.2366 -1.1358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6356 -0.8382 -2.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6357 0.3650 0.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6358 -1.6107 -0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6359 -2.8187 -1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6360 -4.1928 -0.8218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6361 -4.3588 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6362 -3.1507 1.5582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6363 -1.7767 0.9566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6364 -0.5686 1.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6365 0.6394 2.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6366 1 2 3 0
6367 2 3 1 0
6368 3 4 1 0
6369 3 5 1 0
6370 5 6 1 0
6371 3 7 1 0
6372 7 8 1 0
6373 8 9 2 0
6374 8 10 2 0
6375 8 11 1 0
6376 11 12 2 0
6377 12 13 1 0
6378 13 14 2 0
6379 14 15 1 0
6380 15 16 2 0
6381 16 17 1 0
6382 17 18 3 0
6383 16 11 1 0
6384 M END
6385 $$$$
6386
6387 RDKit 2D
6388
6389 19 19 0 0 0 0 0 0 0 0999 V2000
6390 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6391 -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6392 -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6393 -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6394 -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6395 -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6396 -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6397 -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6398 -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6399 -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6400 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6401 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6402 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6403 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6404 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6405 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6406 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6407 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6408 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6409 1 2 3 0
6410 2 3 1 0
6411 3 4 2 0
6412 4 5 1 0
6413 5 6 2 0
6414 6 7 1 0
6415 7 8 2 0
6416 8 9 1 0
6417 9 10 2 0
6418 9 11 2 0
6419 9 12 1 0
6420 12 13 1 0
6421 13 14 1 0
6422 14 15 1 0
6423 13 16 1 0
6424 16 17 1 0
6425 13 18 1 0
6426 18 19 1 0
6427 8 3 1 0
6428 M END
6429 $$$$
6430
6431 RDKit 2D
6432
6433 17 17 0 0 0 0 0 0 0 0999 V2000
6434 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6435 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6436 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6437 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6438 3.5158 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6439 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6440 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6441 -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6442 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6443 -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6444 -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6445 -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6446 -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6447 -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6448 -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6449 -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6450 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6451 1 2 1 0
6452 2 3 1 0
6453 2 4 1 0
6454 4 5 1 0
6455 2 6 1 0
6456 6 7 1 0
6457 7 8 2 0
6458 7 9 2 0
6459 7 10 1 0
6460 10 11 2 0
6461 11 12 1 0
6462 12 13 2 0
6463 13 14 1 0
6464 14 15 2 0
6465 15 16 1 0
6466 16 17 3 0
6467 15 10 1 0
6468 M END
6469 $$$$
6470
6471 RDKit 2D
6472
6473 19 19 0 0 0 0 0 0 0 0999 V2000
6474 4.3880 2.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6475 3.1373 1.3394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6476 3.2291 -0.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6477 4.5717 -0.8269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6478 1.9785 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6479 2.8066 -2.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6480 1.1503 0.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6481 0.7278 -1.8141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6482 -0.6147 -1.1451 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6483 -1.2838 -2.4876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6484 0.0543 0.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6485 -1.9573 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6486 -3.2079 -1.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6487 -4.5505 -0.6351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6488 -4.6423 0.8621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6489 -3.3916 1.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6490 -2.0491 1.0212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6491 -0.7984 1.8493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6492 0.4522 2.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6493 1 2 1 0
6494 2 3 1 0
6495 3 4 2 0
6496 3 5 1 0
6497 5 6 1 0
6498 5 7 1 0
6499 5 8 1 0
6500 8 9 1 0
6501 9 10 2 0
6502 9 11 2 0
6503 9 12 1 0
6504 12 13 2 0
6505 13 14 1 0
6506 14 15 2 0
6507 15 16 1 0
6508 16 17 2 0
6509 17 18 1 0
6510 18 19 3 0
6511 17 12 1 0
6512 M END
6513 $$$$
6514
6515 RDKit 2D
6516
6517 16 16 0 0 0 0 0 0 0 0999 V2000
6518 3.9057 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6519 2.8432 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6520 1.7807 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6521 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6522 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6523 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6524 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6525 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6526 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6527 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6528 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6529 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6530 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6531 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6532 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6533 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6534 1 2 1 0
6535 2 3 1 0
6536 2 4 1 0
6537 2 5 1 0
6538 5 6 1 0
6539 6 7 2 0
6540 6 8 2 0
6541 6 9 1 0
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6543 10 11 1 0
6544 11 12 2 0
6545 12 13 1 0
6546 13 14 2 0
6547 14 15 1 0
6548 15 16 3 0
6549 14 9 1 0
6550 M END
6551 $$$$
6552
6553 RDKit 2D
6554
6555 20 20 0 0 0 0 0 0 0 0999 V2000
6556 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6557 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6558 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6559 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6560 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6561 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6562 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6563 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6564 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6565 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6566 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6567 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6568 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6569 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6570 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6571 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6572 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6573 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6574 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6575 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6576 1 2 1 0
6577 2 3 1 0
6578 3 4 2 0
6579 3 5 1 0
6580 5 6 1 0
6581 6 7 1 0
6582 7 8 2 0
6583 7 9 2 0
6584 7 10 1 0
6585 10 11 2 0
6586 11 12 1 0
6587 12 13 2 0
6588 13 14 1 0
6589 14 15 2 0
6590 15 16 1 0
6591 16 17 3 0
6592 5 18 1 0
6593 18 19 1 0
6594 18 20 1 0
6595 15 10 1 0
6596 M END
6597 $$$$
6598
6599 RDKit 2D
6600
6601 20 20 0 0 0 0 0 0 0 0999 V2000
6602 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6603 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6604 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6605 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6606 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6607 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6608 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6609 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6610 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6611 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6612 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6613 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6614 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6615 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6616 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6617 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6618 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6619 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6620 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6621 3.6694 -2.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6622 1 2 1 0
6623 2 3 1 0
6624 3 4 2 0
6625 3 5 1 0
6626 5 6 1 0
6627 6 7 1 0
6628 7 8 2 0
6629 7 9 2 0
6630 7 10 1 0
6631 10 11 2 0
6632 11 12 1 0
6633 12 13 2 0
6634 13 14 1 0
6635 14 15 2 0
6636 15 16 1 0
6637 16 17 3 0
6638 5 18 1 0
6639 18 19 1 0
6640 18 20 1 0
6641 15 10 1 0
6642 M END
6643 $$$$
6644
6645 RDKit 2D
6646
6647 20 20 0 0 0 0 0 0 0 0999 V2000
6648 6.3746 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6649 5.3439 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6650 5.7722 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6651 3.8848 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6652 2.8540 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6653 3.2823 -1.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6654 1.3949 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6655 0.9665 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6656 0.3641 -1.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6657 -1.0950 -0.8741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6658 -1.4428 -2.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6659 -0.7472 0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6660 -2.5541 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6661 -3.5849 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6662 -5.0440 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6663 -5.4724 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6664 -4.4416 1.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6665 -2.9825 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6666 -1.9517 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6667 -0.9209 3.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6668 1 2 1 0
6669 2 3 1 0
6670 2 4 1 0
6671 4 5 1 0
6672 5 6 1 0
6673 5 7 1 0
6674 7 8 2 0
6675 7 9 1 0
6676 9 10 1 0
6677 10 11 2 0
6678 10 12 2 0
6679 10 13 1 0
6680 13 14 2 0
6681 14 15 1 0
6682 15 16 2 0
6683 16 17 1 0
6684 17 18 2 0
6685 18 19 1 0
6686 19 20 3 0
6687 18 13 1 0
6688 M END
6689 $$$$
6690
6691 RDKit 2D
6692
6693 20 20 0 0 0 0 0 0 0 0999 V2000
6694 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6695 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6696 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6697 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6698 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6699 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6700 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6701 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6702 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6703 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6704 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6705 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6706 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6707 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6708 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6709 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6710 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6711 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6712 2.7748 1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6713 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6714 1 2 1 0
6715 2 3 1 0
6716 2 4 1 0
6717 4 5 1 0
6718 5 6 1 0
6719 6 7 1 0
6720 7 8 2 0
6721 7 9 2 0
6722 7 10 1 0
6723 10 11 2 0
6724 11 12 1 0
6725 12 13 2 0
6726 13 14 1 0
6727 14 15 2 0
6728 15 16 1 0
6729 16 17 3 0
6730 5 18 1 0
6731 18 19 1 0
6732 18 20 2 0
6733 15 10 1 0
6734 M END
6735 $$$$
6736
6737 RDKit 2D
6738
6739 20 20 0 0 0 0 0 0 0 0999 V2000
6740 -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6741 -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6742 -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6743 -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6744 -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6745 -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6746 -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6747 -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6748 -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6749 -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6750 -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6751 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6752 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6753 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6754 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6755 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6756 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6757 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6758 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6759 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6760 1 2 3 0
6761 2 3 1 0
6762 3 4 2 0
6763 4 5 1 0
6764 5 6 2 0
6765 6 7 1 0
6766 7 8 2 0
6767 8 9 1 0
6768 9 10 2 0
6769 9 11 2 0
6770 9 12 1 0
6771 12 13 1 0
6772 13 14 1 0
6773 14 15 1 0
6774 15 16 1 0
6775 16 17 1 0
6776 13 18 1 0
6777 18 19 2 0
6778 18 20 1 0
6779 8 3 1 0
6780 M END
6781 $$$$
6782
6783 RDKit 2D
6784
6785 20 20 0 0 0 0 0 0 0 0999 V2000
6786 -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6787 -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6788 -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6789 -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6790 -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6791 -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6792 -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6793 -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6794 -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6795 -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6796 -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6797 -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6798 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6799 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6800 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6801 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6802 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6803 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6804 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6805 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6806 1 2 3 0
6807 2 3 1 0
6808 3 4 2 0
6809 4 5 1 0
6810 5 6 2 0
6811 6 7 1 0
6812 7 8 2 0
6813 8 9 1 0
6814 9 10 2 0
6815 9 11 2 0
6816 9 12 1 0
6817 12 13 1 0
6818 13 14 1 0
6819 14 15 1 0
6820 15 16 1 0
6821 16 17 1 0
6822 16 18 1 0
6823 18 19 2 0
6824 18 20 1 0
6825 8 3 1 0
6826 M END
6827 $$$$
6828
6829 RDKit 2D
6830
6831 21 22 0 0 0 0 0 0 0 0999 V2000
6832 0.0263 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6833 1.0282 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6834 2.4959 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6835 3.4979 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6836 4.9656 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6837 5.9676 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6838 5.5018 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6839 4.0341 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6840 3.0321 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6841 0.5625 0.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6842 -0.9052 0.3806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6843 -1.2148 -1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6844 -0.5956 1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6845 -2.3729 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6846 -2.8387 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6847 -4.3064 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6848 -5.3083 1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6849 -4.8426 -0.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6850 -3.3749 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6851 -2.9091 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6852 -2.4434 -3.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6853 1 2 1 0
6854 2 3 1 0
6855 3 4 1 0
6856 4 5 2 0
6857 5 6 1 0
6858 6 7 2 0
6859 7 8 1 0
6860 8 9 2 0
6861 2 10 1 0
6862 10 11 1 0
6863 11 12 2 0
6864 11 13 2 0
6865 11 14 1 0
6866 14 15 2 0
6867 15 16 1 0
6868 16 17 2 0
6869 17 18 1 0
6870 18 19 2 0
6871 19 20 1 0
6872 20 21 3 0
6873 9 4 1 0
6874 19 14 1 0
6875 M END
6876 $$$$
6877
6878 RDKit 2D
6879
6880 18 18 0 0 0 0 0 0 0 0999 V2000
6881 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6882 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6883 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6884 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6885 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6886 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6887 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6888 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6889 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6890 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6891 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6892 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6893 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6894 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6895 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6896 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6897 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6898 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6899 1 2 3 0
6900 2 3 1 0
6901 3 4 2 0
6902 4 5 1 0
6903 5 6 2 0
6904 6 7 1 0
6905 7 8 2 0
6906 8 9 1 0
6907 9 10 2 0
6908 9 11 2 0
6909 9 12 1 0
6910 12 13 1 0
6911 13 14 1 0
6912 14 15 1 0
6913 13 16 1 0
6914 16 17 2 0
6915 16 18 1 0
6916 8 3 1 0
6917 M END
6918 $$$$
6919
6920 RDKit 2D
6921
6922 18 18 0 0 0 0 0 0 0 0999 V2000
6923 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6924 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6925 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6926 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6927 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6928 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6929 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6930 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6931 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6932 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6933 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6934 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6935 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6936 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6937 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6938 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6939 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6940 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6941 1 2 3 0
6942 2 3 1 0
6943 3 4 2 0
6944 4 5 1 0
6945 5 6 2 0
6946 6 7 1 0
6947 7 8 2 0
6948 8 9 1 0
6949 9 10 2 0
6950 9 11 2 0
6951 9 12 1 0
6952 12 13 1 0
6953 13 14 1 0
6954 14 15 1 0
6955 14 16 1 0
6956 16 17 2 0
6957 16 18 1 0
6958 8 3 1 0
6959 M END
6960 $$$$
6961
6962 RDKit 2D
6963
6964 19 19 0 0 0 0 0 0 0 0999 V2000
6965 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6966 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6967 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6968 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6969 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6970 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6971 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6972 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6973 -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6974 -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6975 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6976 -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6977 -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6978 -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6979 -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6980 -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6981 -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6982 -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6983 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6984 1 2 1 0
6985 2 3 1 0
6986 3 4 2 0
6987 3 5 1 0
6988 5 6 1 0
6989 6 7 1 0
6990 5 8 1 0
6991 8 9 1 0
6992 9 10 2 0
6993 9 11 2 0
6994 9 12 1 0
6995 12 13 2 0
6996 13 14 1 0
6997 14 15 2 0
6998 15 16 1 0
6999 16 17 2 0
7000 17 18 1 0
7001 18 19 3 0
7002 17 12 1 0
7003 M END
7004 $$$$
7005
7006 RDKit 2D
7007
7008 17 17 0 0 0 0 0 0 0 0999 V2000
7009 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7010 -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7011 -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7012 -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7013 -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7014 -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7015 -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7016 -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7017 -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7018 -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7019 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7020 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7021 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7022 3.8235 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7023 4.9943 0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7024 2.1995 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7025 3.3703 -1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7026 1 2 3 0
7027 2 3 1 0
7028 3 4 2 0
7029 4 5 1 0
7030 5 6 2 0
7031 6 7 1 0
7032 7 8 2 0
7033 8 9 1 0
7034 9 10 2 0
7035 9 11 2 0
7036 9 12 1 0
7037 12 13 1 0
7038 13 14 1 0
7039 14 15 1 0
7040 13 16 1 0
7041 16 17 1 0
7042 8 3 1 0
7043 M END
7044 $$$$
7045
7046 RDKit 2D
7047
7048 16 16 0 0 0 0 0 0 0 0999 V2000
7049 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7050 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7051 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7052 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7053 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7054 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7055 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7056 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7057 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7058 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7059 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7060 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7061 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7062 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7063 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7064 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7065 1 2 1 0
7066 2 3 1 0
7067 3 4 1 0
7068 2 5 1 0
7069 5 6 1 0
7070 6 7 2 0
7071 6 8 2 0
7072 6 9 1 0
7073 9 10 2 0
7074 10 11 1 0
7075 11 12 2 0
7076 12 13 1 0
7077 13 14 2 0
7078 14 15 1 0
7079 15 16 3 0
7080 14 9 1 0
7081 M END
7082 $$$$
7083
7084 RDKit 2D
7085
7086 19 19 0 0 0 0 0 0 0 0999 V2000
7087 5.1564 2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7088 3.7334 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7089 3.4325 0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7090 2.0094 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7091 0.8872 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7092 1.7086 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7093 2.8308 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7094 0.2855 -2.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7095 -0.8367 -1.3598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7096 -1.8320 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7097 0.1586 -0.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7098 -1.9589 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7099 -3.3820 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7100 -4.5042 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7101 -4.2033 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7102 -2.7803 2.1003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7103 -1.6581 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7104 -0.2350 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7105 1.1881 2.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7106 1 2 1 0
7107 2 3 1 0
7108 3 4 1 0
7109 4 5 2 0
7110 4 6 1 0
7111 6 7 1 0
7112 6 8 1 0
7113 8 9 1 0
7114 9 10 2 0
7115 9 11 2 0
7116 9 12 1 0
7117 12 13 2 0
7118 13 14 1 0
7119 14 15 2 0
7120 15 16 1 0
7121 16 17 2 0
7122 17 18 1 0
7123 18 19 3 0
7124 17 12 1 0
7125 M END
7126 $$$$
7127
7128 RDKit 2D
7129
7130 21 22 0 0 0 0 0 0 0 0999 V2000
7131 -1.1644 -3.0349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7132 -2.0862 -1.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7133 -3.0080 -0.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7134 -4.4937 -0.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7135 -5.4156 0.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7136 -4.8517 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7137 -3.3660 1.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7138 -2.4442 0.7217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7139 -0.9585 0.9284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7140 -1.1652 2.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7141 -0.7518 -0.5573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7142 0.5272 1.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7143 1.4490 -0.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7144 0.8852 -1.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7145 0.3213 -2.8282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7146 2.9347 0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7147 3.8566 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7148 5.3423 -0.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7149 5.9061 0.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7150 4.9843 1.7551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7151 3.4986 1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7152 1 2 3 0
7153 2 3 1 0
7154 3 4 2 0
7155 4 5 1 0
7156 5 6 2 0
7157 6 7 1 0
7158 7 8 2 0
7159 8 9 1 0
7160 9 10 2 0
7161 9 11 2 0
7162 9 12 1 0
7163 12 13 1 0
7164 13 14 1 0
7165 14 15 3 0
7166 13 16 1 0
7167 16 17 2 0
7168 17 18 1 0
7169 18 19 2 0
7170 19 20 1 0
7171 20 21 2 0
7172 8 3 1 0
7173 21 16 1 0
7174 M END
7175 $$$$
7176
7177 RDKit 2D
7178
7179 21 22 0 0 0 0 0 0 0 0999 V2000
7180 -2.4747 -3.2597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7181 -3.3353 -2.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7182 -4.1959 -0.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7183 -5.6902 -0.9336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7184 -6.5508 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7185 -5.9171 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7186 -4.4229 1.7855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7187 -3.5623 0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7188 -2.0680 0.6880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7189 -2.1990 2.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7190 -1.9370 -0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7191 -0.5737 0.8190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7192 0.2869 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7193 1.7811 -0.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7194 3.2754 -0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7195 4.7697 -0.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7196 5.6303 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7197 7.1245 -1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7198 7.7582 0.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7199 6.8976 1.4742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7200 5.4033 1.3432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7201 1 2 3 0
7202 2 3 1 0
7203 3 4 2 0
7204 4 5 1 0
7205 5 6 2 0
7206 6 7 1 0
7207 7 8 2 0
7208 8 9 1 0
7209 9 10 2 0
7210 9 11 2 0
7211 9 12 1 0
7212 12 13 1 0
7213 13 14 1 0
7214 14 15 3 0
7215 15 16 1 0
7216 16 17 2 0
7217 17 18 1 0
7218 18 19 2 0
7219 19 20 1 0
7220 20 21 2 0
7221 8 3 1 0
7222 21 16 1 0
7223 M END
7224 $$$$
7225
7226 RDKit 2D
7227
7228 15 15 0 0 0 0 0 0 0 0999 V2000
7229 5.7727 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7230 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7231 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7232 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7233 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7234 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7235 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7236 -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7237 -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7238 -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7239 -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7240 -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7241 -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7242 -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7243 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7244 1 2 3 0
7245 2 3 1 0
7246 3 4 1 0
7247 4 5 1 0
7248 5 6 2 0
7249 5 7 2 0
7250 5 8 1 0
7251 8 9 2 0
7252 9 10 1 0
7253 10 11 2 0
7254 11 12 1 0
7255 12 13 2 0
7256 13 14 1 0
7257 14 15 3 0
7258 13 8 1 0
7259 M END
7260 $$$$
7261
7262 RDKit 2D
7263
7264 16 16 0 0 0 0 0 0 0 0999 V2000
7265 4.5496 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7266 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7267 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7268 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7269 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7270 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7271 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7272 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7273 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7274 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7275 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7276 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7277 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7278 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7279 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7280 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7281 1 2 2 0
7282 2 3 1 0
7283 2 4 1 0
7284 4 5 1 0
7285 5 6 1 0
7286 6 7 2 0
7287 6 8 2 0
7288 6 9 1 0
7289 9 10 2 0
7290 10 11 1 0
7291 11 12 2 0
7292 12 13 1 0
7293 13 14 2 0
7294 14 15 1 0
7295 15 16 3 0
7296 14 9 1 0
7297 M END
7298 $$$$
7299
7300 RDKit 2D
7301
7302 20 20 0 0 0 0 0 0 0 0999 V2000
7303 -0.9606 -3.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7304 -2.1001 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7305 -3.2396 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7306 -4.6542 -1.5734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7307 -5.7937 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7308 -5.5187 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7309 -4.1042 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7310 -2.9646 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7311 -1.5501 0.8994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7312 -2.0493 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7313 -1.0510 -0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7314 -0.1356 1.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7315 1.0039 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7316 2.4184 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7317 2.6934 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7318 3.5580 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7319 4.9725 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7320 6.1120 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7321 5.8370 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7322 7.5265 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7323 1 2 3 0
7324 2 3 1 0
7325 3 4 2 0
7326 4 5 1 0
7327 5 6 2 0
7328 6 7 1 0
7329 7 8 2 0
7330 8 9 1 0
7331 9 10 2 0
7332 9 11 2 0
7333 9 12 1 0
7334 12 13 1 0
7335 13 14 1 0
7336 14 15 2 0
7337 14 16 1 0
7338 16 17 1 0
7339 17 18 1 0
7340 18 19 2 0
7341 18 20 1 0
7342 8 3 1 0
7343 M END
7344 $$$$
7345
7346 RDKit 2D
7347
7348 21 22 0 0 0 0 0 0 0 0999 V2000
7349 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7350 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7351 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7352 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7353 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7354 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7355 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7356 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7357 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7358 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7359 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7360 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7361 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7362 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7363 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7364 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7365 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7366 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7367 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7368 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7369 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7370 1 2 3 0
7371 2 3 1 0
7372 3 4 2 0
7373 4 5 1 0
7374 5 6 2 0
7375 6 7 1 0
7376 7 8 2 0
7377 8 9 1 0
7378 9 10 2 0
7379 9 11 2 0
7380 9 12 1 0
7381 12 13 1 0
7382 13 14 1 0
7383 14 15 2 0
7384 14 16 1 0
7385 16 17 2 0
7386 17 18 1 0
7387 18 19 2 0
7388 19 20 1 0
7389 20 21 2 0
7390 8 3 1 0
7391 21 16 1 0
7392 M END
7393 $$$$
7394
7395 RDKit 2D
7396
7397 16 16 0 0 0 0 0 0 0 0999 V2000
7398 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7399 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7400 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7401 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7402 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7403 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7404 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7405 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7406 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7407 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7408 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7409 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7410 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7411 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7412 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7413 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7414 1 2 3 0
7415 2 3 1 0
7416 3 4 2 0
7417 4 5 1 0
7418 5 6 2 0
7419 6 7 1 0
7420 7 8 2 0
7421 8 9 1 0
7422 9 10 2 0
7423 9 11 2 0
7424 9 12 1 0
7425 12 13 1 0
7426 13 14 2 0
7427 13 15 1 0
7428 15 16 1 0
7429 8 3 1 0
7430 M END
7431 $$$$
7432
7433 RDKit 2D
7434
7435 16 16 0 0 0 0 0 0 0 0999 V2000
7436 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7437 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7438 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7439 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7440 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7441 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7442 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7443 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7444 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7445 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7446 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7447 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7448 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7449 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7450 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7451 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7452 1 2 3 0
7453 2 3 1 0
7454 3 4 2 0
7455 4 5 1 0
7456 5 6 2 0
7457 6 7 1 0
7458 7 8 2 0
7459 8 9 1 0
7460 9 10 2 0
7461 9 11 2 0
7462 9 12 1 0
7463 12 13 1 0
7464 13 14 1 0
7465 14 15 1 0
7466 14 16 2 0
7467 8 3 1 0
7468 M END
7469 $$$$
7470
7471 RDKit 2D
7472
7473 20 20 0 0 0 0 0 0 0 0999 V2000
7474 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7475 5.1255 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7476 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7477 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7478 3.6669 0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7479 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7480 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7481 1.1759 -0.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7482 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7483 -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7484 -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7485 -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7486 -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7487 -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7488 -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7489 -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7490 -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7491 -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7492 -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7493 -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7494 1 2 1 0
7495 2 3 1 0
7496 2 4 1 0
7497 2 5 1 0
7498 5 6 1 0
7499 6 7 2 0
7500 6 8 1 0
7501 8 9 1 0
7502 9 10 1 0
7503 10 11 2 0
7504 10 12 2 0
7505 10 13 1 0
7506 13 14 2 0
7507 14 15 1 0
7508 15 16 2 0
7509 16 17 1 0
7510 17 18 2 0
7511 18 19 1 0
7512 19 20 3 0
7513 18 13 1 0
7514 M END
7515 $$$$
7516
7517 RDKit 2D
7518
7519 18 18 0 0 0 0 0 0 0 0999 V2000
7520 6.7872 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7521 5.7238 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7522 4.2759 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7523 3.2125 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7524 3.5970 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7525 1.7646 -0.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7526 0.7012 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7527 -0.7467 -0.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7528 -1.1387 -2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7529 -0.3547 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7530 -2.1945 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7531 -3.2580 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7532 -4.7058 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7533 -5.0903 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7534 -4.0269 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7535 -2.5790 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7536 -1.5156 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7537 -0.4522 3.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7538 1 2 1 0
7539 2 3 1 0
7540 3 4 1 0
7541 4 5 2 0
7542 4 6 1 0
7543 6 7 1 0
7544 7 8 1 0
7545 8 9 2 0
7546 8 10 2 0
7547 8 11 1 0
7548 11 12 2 0
7549 12 13 1 0
7550 13 14 2 0
7551 14 15 1 0
7552 15 16 2 0
7553 16 17 1 0
7554 17 18 3 0
7555 16 11 1 0
7556 M END
7557 $$$$
7558
7559 RDKit 2D
7560
7561 17 17 0 0 0 0 0 0 0 0999 V2000
7562 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7563 4.6318 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7564 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7565 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7566 2.1666 0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7567 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7568 -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7569 -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7570 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7571 -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7572 -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7573 -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7574 -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7575 -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7576 -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7577 -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7578 -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7579 1 2 1 0
7580 2 3 1 0
7581 3 4 2 0
7582 3 5 1 0
7583 5 6 1 0
7584 6 7 1 0
7585 7 8 2 0
7586 7 9 2 0
7587 7 10 1 0
7588 10 11 2 0
7589 11 12 1 0
7590 12 13 2 0
7591 13 14 1 0
7592 14 15 2 0
7593 15 16 1 0
7594 16 17 3 0
7595 15 10 1 0
7596 M END
7597 $$$$
7598
7599 RDKit 2D
7600
7601 16 16 0 0 0 0 0 0 0 0999 V2000
7602 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7603 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7604 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7605 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7606 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7607 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7608 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7609 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7610 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7611 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7612 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7613 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7614 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7615 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7616 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7617 4.9771 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7618 1 2 3 0
7619 2 3 1 0
7620 3 4 2 0
7621 4 5 1 0
7622 5 6 2 0
7623 6 7 1 0
7624 7 8 2 0
7625 8 9 1 0
7626 9 10 2 0
7627 9 11 2 0
7628 9 12 1 0
7629 12 13 1 0
7630 13 14 1 0
7631 14 15 2 0
7632 14 16 1 0
7633 8 3 1 0
7634 M END
7635 $$$$
7636
7637 RDKit 2D
7638
7639 19 19 0 0 0 0 0 0 0 0999 V2000
7640 7.8026 -0.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7641 6.3887 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7642 5.2480 -0.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7643 3.8341 -0.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7644 3.5609 1.4224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7645 2.6934 -1.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7646 1.2795 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7647 0.1388 -1.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7648 -1.2752 -0.9990 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7649 -1.7760 -2.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7650 -0.7743 0.4149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7651 -2.6891 -0.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7652 -3.8298 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7653 -5.2437 -0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7654 -5.5169 0.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7655 -4.3762 1.4777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7656 -2.9623 0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7657 -1.8216 1.9509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7658 -0.6809 2.9249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7659 1 2 1 0
7660 2 3 1 0
7661 3 4 1 0
7662 4 5 2 0
7663 4 6 1 0
7664 6 7 1 0
7665 7 8 1 0
7666 8 9 1 0
7667 9 10 2 0
7668 9 11 2 0
7669 9 12 1 0
7670 12 13 2 0
7671 13 14 1 0
7672 14 15 2 0
7673 15 16 1 0
7674 16 17 2 0
7675 17 18 1 0
7676 18 19 3 0
7677 17 12 1 0
7678 M END
7679 $$$$
7680
7681 RDKit 2D
7682
7683 18 18 0 0 0 0 0 0 0 0999 V2000
7684 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7685 5.6794 -0.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7686 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7687 3.9994 1.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7688 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7689 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7690 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7691 -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7692 -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7693 -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7694 -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7695 -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7696 -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7697 -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7698 -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7699 -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7700 -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7701 -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7702 1 2 1 0
7703 2 3 1 0
7704 3 4 2 0
7705 3 5 1 0
7706 5 6 1 0
7707 6 7 1 0
7708 7 8 1 0
7709 8 9 2 0
7710 8 10 2 0
7711 8 11 1 0
7712 11 12 2 0
7713 12 13 1 0
7714 13 14 2 0
7715 14 15 1 0
7716 15 16 2 0
7717 16 17 1 0
7718 17 18 3 0
7719 16 11 1 0
7720 M END
7721 $$$$
7722
7723 RDKit 2D
7724
7725 17 17 0 0 0 0 0 0 0 0999 V2000
7726 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7727 4.6687 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7728 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7729 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7730 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7731 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7732 -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7733 -0.9001 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7734 0.0530 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7735 -1.8458 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7736 -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7737 -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7738 -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7739 -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7740 -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7741 -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7742 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7743 1 2 1 0
7744 2 3 1 0
7745 2 4 1 0
7746 4 5 1 0
7747 5 6 1 0
7748 6 7 1 0
7749 7 8 2 0
7750 7 9 2 0
7751 7 10 1 0
7752 10 11 2 0
7753 11 12 1 0
7754 12 13 2 0
7755 13 14 1 0
7756 14 15 2 0
7757 15 16 1 0
7758 16 17 3 0
7759 15 10 1 0
7760 M END
7761 $$$$
7762
7763 RDKit 2D
7764
7765 17 17 0 0 0 0 0 0 0 0999 V2000
7766 7.3647 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7767 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7768 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7769 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7770 1.9565 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7771 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7772 -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7773 -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7774 -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7775 -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7776 -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7777 -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7778 -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7779 -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7780 -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7781 -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7782 -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7783 1 2 3 0
7784 2 3 1 0
7785 3 4 1 0
7786 4 5 1 0
7787 5 6 1 0
7788 6 7 1 0
7789 7 8 2 0
7790 7 9 2 0
7791 7 10 1 0
7792 10 11 2 0
7793 11 12 1 0
7794 12 13 2 0
7795 13 14 1 0
7796 14 15 2 0
7797 15 16 1 0
7798 16 17 3 0
7799 15 10 1 0
7800 M END
7801 $$$$
7802
7803 RDKit 2D
7804
7805 20 20 0 0 0 0 0 0 0 0999 V2000
7806 8.3757 1.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7807 7.2550 0.1945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7808 5.8312 0.6666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7809 4.7105 -0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7810 5.0135 -1.7994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7811 3.2867 0.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7812 2.1659 -0.8551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7813 0.7422 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7814 -0.3786 -1.3799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7815 -1.8023 -0.9078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7816 -2.2745 -2.3315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7817 -1.3302 0.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7818 -3.2261 -0.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7819 -4.3469 -1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7820 -5.7706 -0.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7821 -6.0736 0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7822 -4.9529 1.5056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7823 -3.5291 1.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7824 -2.4083 2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7825 -1.2876 3.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7826 1 2 1 0
7827 2 3 1 0
7828 3 4 1 0
7829 4 5 2 0
7830 4 6 1 0
7831 6 7 1 0
7832 7 8 1 0
7833 8 9 1 0
7834 9 10 1 0
7835 10 11 2 0
7836 10 12 2 0
7837 10 13 1 0
7838 13 14 2 0
7839 14 15 1 0
7840 15 16 2 0
7841 16 17 1 0
7842 17 18 2 0
7843 18 19 1 0
7844 19 20 3 0
7845 18 13 1 0
7846 M END
7847 $$$$
7848
7849 RDKit 2D
7850
7851 19 19 0 0 0 0 0 0 0 0999 V2000
7852 7.6798 0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7853 6.2386 0.9746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7854 5.1578 -0.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7855 5.5181 -1.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7856 3.7166 0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7857 2.6358 -0.6896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7858 1.1946 -0.2737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7859 0.1138 -1.3138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7860 -1.3274 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7861 -1.7433 -2.3389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7862 -0.9114 0.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7863 -2.7685 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7864 -3.8494 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7865 -5.2905 -1.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7866 -5.6508 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7867 -4.5700 1.3903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7868 -3.1288 0.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7869 -2.0480 2.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7870 -0.9672 3.0545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7871 1 2 1 0
7872 2 3 1 0
7873 3 4 2 0
7874 3 5 1 0
7875 5 6 1 0
7876 6 7 1 0
7877 7 8 1 0
7878 8 9 1 0
7879 9 10 2 0
7880 9 11 2 0
7881 9 12 1 0
7882 12 13 2 0
7883 13 14 1 0
7884 14 15 2 0
7885 15 16 1 0
7886 16 17 2 0
7887 17 18 1 0
7888 18 19 3 0
7889 17 12 1 0
7890 M END
7891 $$$$
7892
7893 RDKit 2D
7894
7895 19 19 0 0 0 0 0 0 0 0999 V2000
7896 -0.7465 -2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7897 -1.9099 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7898 -3.0734 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7899 -4.4750 -1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7900 -5.6384 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7901 -5.4002 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7902 -3.9985 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7903 -2.8351 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7904 -1.4334 0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7905 -1.9676 2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7906 -0.8993 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7907 -0.0318 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7908 1.1317 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7909 2.5333 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7910 3.6968 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7911 5.0984 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7912 6.2619 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7913 6.0236 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7914 7.6635 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7915 1 2 3 0
7916 2 3 1 0
7917 3 4 2 0
7918 4 5 1 0
7919 5 6 2 0
7920 6 7 1 0
7921 7 8 2 0
7922 8 9 1 0
7923 9 10 2 0
7924 9 11 2 0
7925 9 12 1 0
7926 12 13 1 0
7927 13 14 1 0
7928 14 15 1 0
7929 15 16 1 0
7930 16 17 1 0
7931 17 18 2 0
7932 17 19 1 0
7933 8 3 1 0
7934 M END
7935 $$$$
7936
7937 RDKit 2D
7938
7939 20 20 0 0 0 0 0 0 0 0999 V2000
7940 6.8911 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7941 5.9498 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7942 5.0085 1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7943 7.1177 1.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7944 4.7819 -0.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7945 3.3828 -0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7946 2.2149 -1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7947 0.8158 -0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7948 -0.3521 -1.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7949 -1.7513 -0.9943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7950 -2.2921 -2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7951 -1.2105 0.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7952 -3.1504 -0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7953 -4.3183 -1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7954 -5.7174 -0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7955 -5.9486 0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7956 -4.7807 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7957 -3.3816 1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7958 -2.2137 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7959 -1.0458 2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7960 1 2 1 0
7961 2 3 1 0
7962 2 4 1 0
7963 2 5 1 0
7964 5 6 1 0
7965 6 7 1 0
7966 7 8 1 0
7967 8 9 1 0
7968 9 10 1 0
7969 10 11 2 0
7970 10 12 2 0
7971 10 13 1 0
7972 13 14 2 0
7973 14 15 1 0
7974 15 16 2 0
7975 16 17 1 0
7976 17 18 2 0
7977 18 19 1 0
7978 19 20 3 0
7979 18 13 1 0
7980 M END
7981 $$$$
7982
7983 RDKit 2D
7984
7985 15 15 0 0 0 0 0 0 0 0999 V2000
7986 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7987 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7988 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7989 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7990 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
7991 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7992 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7993 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7994 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7995 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7996 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7997 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7998 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7999 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8000 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8001 1 2 1 0
8002 2 3 1 0
8003 3 4 1 0
8004 4 5 1 0
8005 5 6 2 0
8006 5 7 2 0
8007 5 8 1 0
8008 8 9 2 0
8009 9 10 1 0
8010 10 11 2 0
8011 11 12 1 0
8012 12 13 2 0
8013 13 14 1 0
8014 14 15 3 0
8015 13 8 1 0
8016 M END
8017 $$$$
8018
8019 RDKit 2D
8020
8021 16 16 0 0 0 0 0 0 0 0999 V2000
8022 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8023 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8024 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8025 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8026 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8027 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8028 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8029 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8030 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8031 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8032 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8033 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8034 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8035 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8036 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8037 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8038 1 2 2 0
8039 2 3 1 0
8040 3 4 1 0
8041 4 5 1 0
8042 5 6 1 0
8043 6 7 2 0
8044 6 8 2 0
8045 6 9 1 0
8046 9 10 2 0
8047 10 11 1 0
8048 11 12 2 0
8049 12 13 1 0
8050 13 14 2 0
8051 14 15 1 0
8052 15 16 3 0
8053 14 9 1 0
8054 M END
8055 $$$$
8056
8057 RDKit 2D
8058
8059 21 22 0 0 0 0 0 0 0 0999 V2000
8060 -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8061 -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8062 -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8063 -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8064 -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8065 -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8066 -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8067 -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8068 -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8069 -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8070 -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8071 -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8072 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8073 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8074 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8075 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8076 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8077 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8078 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8079 7.2503 0.7891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8080 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8081 1 2 3 0
8082 2 3 1 0
8083 3 4 2 0
8084 4 5 1 0
8085 5 6 2 0
8086 6 7 1 0
8087 7 8 2 0
8088 8 9 1 0
8089 9 10 2 0
8090 9 11 2 0
8091 9 12 1 0
8092 12 13 1 0
8093 13 14 1 0
8094 14 15 1 0
8095 15 16 2 0
8096 16 17 1 0
8097 17 18 2 0
8098 18 19 1 0
8099 19 20 1 0
8100 19 21 2 0
8101 8 3 1 0
8102 21 15 1 0
8103 M END
8104 $$$$
8105
8106 RDKit 2D
8107
8108 21 22 0 0 0 0 0 0 0 0999 V2000
8109 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8110 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8111 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8112 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8113 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8114 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8115 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8116 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8117 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8118 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8119 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8120 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8121 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8122 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8123 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8124 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8125 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8126 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8127 7.0548 -1.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8128 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8129 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8130 1 2 3 0
8131 2 3 1 0
8132 3 4 2 0
8133 4 5 1 0
8134 5 6 2 0
8135 6 7 1 0
8136 7 8 2 0
8137 8 9 1 0
8138 9 10 2 0
8139 9 11 2 0
8140 9 12 1 0
8141 12 13 1 0
8142 13 14 1 0
8143 14 15 1 0
8144 15 16 2 0
8145 16 17 1 0
8146 17 18 2 0
8147 18 19 1 0
8148 18 20 1 0
8149 20 21 2 0
8150 8 3 1 0
8151 21 15 1 0
8152 M END
8153 $$$$
8154
8155 RDKit 2D
8156
8157 20 21 0 0 0 0 0 0 0 0999 V2000
8158 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8159 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8160 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8161 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8162 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8163 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8164 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8165 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8166 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8167 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8168 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8169 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8170 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8171 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8172 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8173 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8174 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8175 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8176 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8177 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8178 1 2 3 0
8179 2 3 1 0
8180 3 4 2 0
8181 4 5 1 0
8182 5 6 2 0
8183 6 7 1 0
8184 7 8 2 0
8185 8 9 1 0
8186 9 10 2 0
8187 9 11 2 0
8188 9 12 1 0
8189 12 13 1 0
8190 13 14 1 0
8191 14 15 1 0
8192 15 16 2 0
8193 16 17 1 0
8194 17 18 2 0
8195 18 19 1 0
8196 19 20 2 0
8197 8 3 1 0
8198 20 15 1 0
8199 M END
8200 $$$$
8201
8202 RDKit 2D
8203
8204 20 20 0 0 0 0 0 0 0 0999 V2000
8205 5.6843 2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8206 5.9776 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8207 7.3982 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8208 4.8502 -0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8209 5.1435 -1.8806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8210 3.4296 0.0719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8211 2.3023 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8212 0.8817 -0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8213 -0.2456 -1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8214 -1.6662 -0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8215 -2.1478 -2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8216 -1.1847 0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8217 -3.0868 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8218 -4.2142 -1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8219 -5.6348 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8220 -5.9281 0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8221 -4.8007 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8222 -3.3801 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8223 -2.2528 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8224 -1.1255 2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8225 1 2 2 0
8226 2 3 1 0
8227 2 4 1 0
8228 4 5 2 0
8229 4 6 1 0
8230 6 7 1 0
8231 7 8 1 0
8232 8 9 1 0
8233 9 10 1 0
8234 10 11 2 0
8235 10 12 2 0
8236 10 13 1 0
8237 13 14 2 0
8238 14 15 1 0
8239 15 16 2 0
8240 16 17 1 0
8241 17 18 2 0
8242 18 19 1 0
8243 19 20 3 0
8244 18 13 1 0
8245 M END
8246 $$$$
8247
8248 RDKit 2D
8249
8250 15 15 0 0 0 0 0 0 0 0999 V2000
8251 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8252 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8253 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8254 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8255 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8256 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8257 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8258 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8259 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8260 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8261 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8262 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8263 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8264 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8265 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8266 1 2 3 0
8267 2 3 1 0
8268 3 4 2 0
8269 4 5 1 0
8270 5 6 2 0
8271 6 7 1 0
8272 7 8 2 0
8273 8 9 1 0
8274 9 10 2 0
8275 9 11 2 0
8276 9 12 1 0
8277 12 13 1 0
8278 13 14 1 0
8279 14 15 1 0
8280 8 3 1 0
8281 M END
8282 $$$$
8283
8284 RDKit 2D
8285
8286 14 14 0 0 0 0 0 0 0 0999 V2000
8287 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8288 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8289 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8290 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8291 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8292 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8293 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8294 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8295 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8296 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8297 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8298 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8299 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8300 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8301 1 2 1 0
8302 2 3 1 0
8303 3 4 1 0
8304 4 5 2 0
8305 4 6 2 0
8306 4 7 1 0
8307 7 8 2 0
8308 8 9 1 0
8309 9 10 2 0
8310 10 11 1 0
8311 11 12 2 0
8312 12 13 1 0
8313 13 14 3 0
8314 12 7 1 0
8315 M END
8316 $$$$
8317
8318 RDKit 2D
8319
8320 15 15 0 0 0 0 0 0 0 0999 V2000
8321 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8322 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8323 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8324 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8325 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8326 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8327 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8328 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8329 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8330 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8331 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8332 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8333 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8334 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8335 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8336 1 2 2 0
8337 2 3 1 0
8338 3 4 1 0
8339 4 5 1 0
8340 5 6 2 0
8341 5 7 2 0
8342 5 8 1 0
8343 8 9 2 0
8344 9 10 1 0
8345 10 11 2 0
8346 11 12 1 0
8347 12 13 2 0
8348 13 14 1 0
8349 14 15 3 0
8350 13 8 1 0
8351 M END
8352 $$$$
8353
8354 RDKit 2D
8355
8356 20 21 0 0 0 0 0 0 0 0999 V2000
8357 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8358 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8359 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8360 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8361 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8362 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8363 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8364 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8365 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8366 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8367 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8368 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8369 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8370 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8371 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8372 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8373 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8374 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8375 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8376 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8377 1 2 3 0
8378 2 3 1 0
8379 3 4 2 0
8380 4 5 1 0
8381 5 6 2 0
8382 6 7 1 0
8383 7 8 2 0
8384 8 9 1 0
8385 9 10 2 0
8386 9 11 2 0
8387 9 12 1 0
8388 12 13 1 0
8389 14 13 1 1
8390 14 15 1 0
8391 15 16 1 0
8392 16 17 1 0
8393 17 18 1 0
8394 18 19 1 0
8395 19 20 1 6
8396 8 3 1 0
8397 19 14 1 0
8398 M END
8399 $$$$
8400
8401 RDKit 2D
8402
8403 20 21 0 0 0 0 0 0 0 0999 V2000
8404 -0.8458 -3.1301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8405 -1.8845 -2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8406 -2.9231 -0.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8407 -4.3797 -1.3240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8408 -5.4183 -0.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8409 -5.0004 1.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8410 -3.5439 1.5572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8411 -2.5052 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8412 -1.0487 0.8333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8413 -1.4071 2.2899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8414 -0.6903 -0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8415 0.4079 1.1917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8416 1.4465 0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8417 2.9031 0.4679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8418 2.2972 1.8401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8419 3.0031 -1.0288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8420 4.3493 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8421 5.5954 -0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8422 5.4954 0.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8423 4.1492 1.3028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8424 1 2 3 0
8425 2 3 1 0
8426 3 4 2 0
8427 4 5 1 0
8428 5 6 2 0
8429 6 7 1 0
8430 7 8 2 0
8431 8 9 1 0
8432 9 10 2 0
8433 9 11 2 0
8434 9 12 1 0
8435 12 13 1 0
8436 13 14 1 0
8437 14 15 1 0
8438 14 16 1 0
8439 16 17 1 0
8440 17 18 1 0
8441 18 19 1 0
8442 19 20 1 0
8443 8 3 1 0
8444 20 14 1 0
8445 M END
8446 $$$$
8447
8448 RDKit 2D
8449
8450 21 22 0 0 0 0 0 0 0 0999 V2000
8451 -8.1810 -0.3834 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8452 -6.6885 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8453 -5.1960 -0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8454 -4.5790 1.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8455 -3.0865 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8456 -2.2109 0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8457 -0.7183 0.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8458 0.1573 -0.8546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8459 1.6498 -0.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8460 1.5005 0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8461 1.7992 -2.1978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8462 3.1424 -0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8463 4.0180 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8464 5.5105 -1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8465 6.1275 -0.2572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8466 5.2519 0.9607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8467 3.7593 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8468 2.8837 2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8469 2.0081 3.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8470 -2.8278 -1.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8471 -4.3203 -1.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8472 1 2 3 0
8473 2 3 1 0
8474 3 4 2 0
8475 4 5 1 0
8476 5 6 2 0
8477 6 7 1 0
8478 7 8 1 0
8479 8 9 1 0
8480 9 10 2 0
8481 9 11 2 0
8482 9 12 1 0
8483 12 13 2 0
8484 13 14 1 0
8485 14 15 2 0
8486 15 16 1 0
8487 16 17 2 0
8488 17 18 1 0
8489 18 19 3 0
8490 6 20 1 0
8491 20 21 2 0
8492 21 3 1 0
8493 17 12 1 0
8494 M END
8495 $$$$
8496
8497 RDKit 2D
8498
8499 19 20 0 0 0 0 0 0 0 0999 V2000
8500 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8501 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8502 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8503 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8504 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8505 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8506 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8507 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8508 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8509 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8510 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8511 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8512 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8513 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8514 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8515 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8516 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8517 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8518 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8519 1 2 3 0
8520 2 3 1 0
8521 3 4 2 0
8522 4 5 1 0
8523 5 6 2 0
8524 6 7 1 0
8525 7 8 2 0
8526 8 9 1 0
8527 9 10 2 0
8528 9 11 2 0
8529 9 12 1 0
8530 12 13 1 0
8531 13 14 1 0
8532 14 15 2 0
8533 15 16 1 0
8534 16 17 2 0
8535 17 18 1 0
8536 18 19 2 0
8537 8 3 1 0
8538 19 14 1 0
8539 M END
8540 $$$$
8541
8542 RDKit 2D
8543
8544 18 19 0 0 0 0 0 0 0 0999 V2000
8545 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8546 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8547 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8548 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8549 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8550 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8551 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8552 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8553 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8554 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8555 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8556 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8557 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8558 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8559 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8560 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8561 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8562 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8563 1 2 3 0
8564 2 3 1 0
8565 3 4 2 0
8566 4 5 1 0
8567 5 6 2 0
8568 6 7 1 0
8569 7 8 2 0
8570 8 9 1 0
8571 9 10 2 0
8572 9 11 2 0
8573 9 12 1 0
8574 12 13 1 0
8575 13 14 1 0
8576 14 15 1 0
8577 15 16 2 0
8578 16 17 1 0
8579 17 18 1 0
8580 8 3 1 0
8581 18 14 2 0
8582 M END
8583 $$$$
8584
8585 RDKit 2D
8586
8587 16 17 0 0 0 0 0 0 0 0999 V2000
8588 -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8589 -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8590 -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8591 -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8592 -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8593 -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8594 -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8595 -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8596 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8597 -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8598 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8599 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8600 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8601 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8602 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8603 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8604 1 2 3 0
8605 2 3 1 0
8606 3 4 2 0
8607 4 5 1 0
8608 5 6 2 0
8609 6 7 1 0
8610 7 8 2 0
8611 8 9 1 0
8612 9 10 2 0
8613 9 11 2 0
8614 9 12 1 0
8615 12 13 1 0
8616 13 14 1 0
8617 14 15 1 0
8618 15 16 1 0
8619 8 3 1 0
8620 16 14 1 0
8621 M END
8622 $$$$
8623
8624 RDKit 2D
8625
8626 18 19 0 0 0 0 0 0 0 0999 V2000
8627 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8628 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8629 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8630 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8631 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8632 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8633 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8634 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8635 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8636 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8637 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8638 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8639 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8640 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8641 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8642 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8643 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8644 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8645 1 2 3 0
8646 2 3 1 0
8647 3 4 2 0
8648 4 5 1 0
8649 5 6 2 0
8650 6 7 1 0
8651 7 8 2 0
8652 8 9 1 0
8653 9 10 2 0
8654 9 11 2 0
8655 9 12 1 0
8656 12 13 1 0
8657 13 14 1 0
8658 14 15 1 0
8659 15 16 1 0
8660 16 17 1 0
8661 17 18 1 0
8662 8 3 1 0
8663 18 14 1 0
8664 M END
8665 $$$$
8666
8667 RDKit 2D
8668
8669 20 20 0 0 0 0 0 0 0 0999 V2000
8670 5.4154 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8671 3.9321 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8672 3.3836 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8673 2.9972 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8674 1.5139 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8675 0.5790 -0.9410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8676 -0.9043 -0.7178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8677 -1.1275 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8678 -0.6812 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8679 -2.3876 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8680 -3.3225 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8681 -4.8058 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8682 -5.3543 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8683 -4.4194 1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8684 -2.9361 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8685 -2.0012 2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8686 -1.0663 3.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8687 3.5456 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8688 2.6107 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8689 5.0289 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8690 1 2 1 0
8691 2 3 1 0
8692 2 4 1 0
8693 4 5 1 6
8694 5 6 1 0
8695 6 7 1 0
8696 7 8 2 0
8697 7 9 2 0
8698 7 10 1 0
8699 10 11 2 0
8700 11 12 1 0
8701 12 13 2 0
8702 13 14 1 0
8703 14 15 2 0
8704 15 16 1 0
8705 16 17 3 0
8706 4 18 1 0
8707 18 19 2 0
8708 18 20 1 0
8709 15 10 1 0
8710 M END
8711 $$$$
8712
8713 RDKit 2D
8714
8715 20 20 0 0 0 0 0 0 0 0999 V2000
8716 5.4154 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8717 3.9321 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8718 3.3836 2.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8719 2.9972 0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8720 1.5139 0.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8721 0.5790 -0.9410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8722 -0.9043 -0.7178 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8723 -1.1275 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8724 -0.6812 0.7655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8725 -2.3876 -0.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8726 -3.3225 -1.6678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8727 -4.8058 -1.4446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8728 -5.3543 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8729 -4.4194 1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8730 -2.9361 0.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8731 -2.0012 2.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8732 -1.0663 3.2475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8733 3.5456 -1.3872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8734 2.6107 -2.5602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8735 5.0289 -1.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8736 1 2 1 0
8737 2 3 1 0
8738 2 4 1 0
8739 4 5 1 1
8740 5 6 1 0
8741 6 7 1 0
8742 7 8 2 0
8743 7 9 2 0
8744 7 10 1 0
8745 10 11 2 0
8746 11 12 1 0
8747 12 13 2 0
8748 13 14 1 0
8749 14 15 2 0
8750 15 16 1 0
8751 16 17 3 0
8752 4 18 1 0
8753 18 19 2 0
8754 18 20 1 0
8755 15 10 1 0
8756 M END
8757 $$$$
8758
8759 RDKit 2D
8760
8761 13 13 0 0 0 0 0 0 0 0999 V2000
8762 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8763 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8764 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8765 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8766 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8767 -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8768 -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8769 -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8770 -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8771 -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8772 -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8773 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8774 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8775 1 2 1 0
8776 2 3 1 0
8777 3 4 2 0
8778 3 5 2 0
8779 3 6 1 0
8780 6 7 2 0
8781 7 8 1 0
8782 8 9 2 0
8783 9 10 1 0
8784 10 11 2 0
8785 11 12 1 0
8786 12 13 3 0
8787 11 6 1 0
8788 M END
8789 $$$$
8790
8791 RDKit 2D
8792
8793 14 14 0 0 0 0 0 0 0 0999 V2000
8794 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8795 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8796 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8797 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8798 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8799 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8800 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8801 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8802 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8803 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8804 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8805 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8806 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8807 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8808 1 2 3 0
8809 2 3 1 0
8810 3 4 2 0
8811 4 5 1 0
8812 5 6 2 0
8813 6 7 1 0
8814 7 8 2 0
8815 8 9 1 0
8816 9 10 2 0
8817 9 11 2 0
8818 9 12 1 0
8819 12 13 2 3
8820 13 14 1 0
8821 8 3 1 0
8822 M END
8823 $$$$
8824
8825 RDKit 2D
8826
8827 14 14 0 0 0 0 0 0 0 0999 V2000
8828 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8829 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8830 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8831 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8832 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8833 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8834 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8835 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8836 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8837 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8838 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8839 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8840 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8841 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8842 1 2 3 0
8843 2 3 1 0
8844 3 4 2 0
8845 4 5 1 0
8846 5 6 2 0
8847 6 7 1 0
8848 7 8 2 0
8849 8 9 1 0
8850 9 10 2 0
8851 9 11 2 0
8852 9 12 1 0
8853 12 13 1 0
8854 13 14 2 0
8855 8 3 1 0
8856 M END
8857 $$$$
8858
8859 RDKit 2D
8860
8861 21 24 0 0 0 0 0 0 0 0999 V2000
8862 -0.3539 -2.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8863 -1.4831 -1.9164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8864 -2.6123 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8865 -4.0320 -1.4133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8866 -5.1612 -0.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8867 -4.8707 1.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8868 -3.4510 1.5299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8869 -2.3218 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8870 -0.9021 1.0268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8871 -0.4179 -0.3929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8872 -1.3863 2.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8873 0.5176 1.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8874 1.6468 0.5236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8875 3.0665 1.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8876 4.1957 0.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8877 4.0172 1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8878 2.5456 1.8003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8879 3.2563 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8880 2.4855 -1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8881 3.9052 -1.4512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8882 1.3563 -0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8883 1 2 3 0
8884 2 3 1 0
8885 3 4 2 0
8886 4 5 1 0
8887 5 6 2 0
8888 6 7 1 0
8889 7 8 2 0
8890 8 9 1 0
8891 9 10 2 0
8892 9 11 2 0
8893 9 12 1 0
8894 13 12 1 1
8895 13 14 1 0
8896 15 14 1 1
8897 15 16 1 0
8898 17 16 1 1
8899 17 18 1 0
8900 19 18 1 6
8901 19 20 1 0
8902 19 21 1 0
8903 8 3 1 0
8904 17 13 1 0
8905 21 13 1 0
8906 20 15 1 0
8907 M END
8908 $$$$
8909
8910 RDKit 2D
8911
8912 19 20 0 0 0 0 0 0 0 0999 V2000
8913 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8914 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8915 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8916 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8917 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8918 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8919 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8920 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8921 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8922 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8923 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8924 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8925 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8926 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8927 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8928 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8929 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8930 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8931 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8932 1 2 3 0
8933 2 3 1 0
8934 3 4 2 0
8935 4 5 1 0
8936 5 6 2 0
8937 6 7 1 0
8938 7 8 2 0
8939 8 9 1 0
8940 9 10 2 0
8941 9 11 2 0
8942 9 12 1 0
8943 13 12 1 6
8944 13 14 1 0
8945 14 15 1 0
8946 15 16 1 0
8947 16 17 1 1
8948 16 18 1 0
8949 18 19 1 0
8950 8 3 1 0
8951 19 13 1 0
8952 M END
8953 $$$$
8954
8955 RDKit 2D
8956
8957 19 20 0 0 0 0 0 0 0 0999 V2000
8958 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8959 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8960 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8961 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8962 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8963 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8964 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8965 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8966 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8967 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8968 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8969 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8970 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8971 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8972 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8973 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8974 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8975 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8976 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8977 1 2 3 0
8978 2 3 1 0
8979 3 4 2 0
8980 4 5 1 0
8981 5 6 2 0
8982 6 7 1 0
8983 7 8 2 0
8984 8 9 1 0
8985 9 10 2 0
8986 9 11 2 0
8987 9 12 1 0
8988 13 12 1 6
8989 13 14 1 0
8990 14 15 1 0
8991 15 16 1 0
8992 16 17 1 6
8993 16 18 1 0
8994 18 19 1 0
8995 8 3 1 0
8996 19 13 1 0
8997 M END
8998 $$$$
8999
9000 RDKit 2D
9001
9002 18 19 0 0 0 0 0 0 0 0999 V2000
9003 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9004 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9005 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9006 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9007 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9008 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9009 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9010 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9011 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9012 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9013 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9014 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9015 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9016 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9017 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9018 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9019 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9020 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9021 1 2 3 0
9022 2 3 1 0
9023 3 4 2 0
9024 4 5 1 0
9025 5 6 2 0
9026 6 7 1 0
9027 7 8 2 0
9028 8 9 1 0
9029 9 10 2 0
9030 9 11 2 0
9031 9 12 1 0
9032 13 12 1 6
9033 13 14 1 0
9034 14 15 1 0
9035 15 16 1 0
9036 16 17 1 0
9037 17 18 2 0
9038 8 3 1 0
9039 17 13 1 0
9040 M END
9041 $$$$
9042
9043 RDKit 2D
9044
9045 17 18 0 0 0 0 0 0 0 0999 V2000
9046 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9047 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9048 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9049 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9050 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9051 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9052 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9053 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9054 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9055 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9056 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9057 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9058 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9059 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9060 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9061 3.7712 -1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9062 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9063 1 2 3 0
9064 2 3 1 0
9065 3 4 2 0
9066 4 5 1 0
9067 5 6 2 0
9068 6 7 1 0
9069 7 8 2 0
9070 8 9 1 0
9071 9 10 2 0
9072 9 11 2 0
9073 9 12 1 0
9074 13 12 1 1
9075 13 14 1 0
9076 14 15 1 0
9077 15 16 1 0
9078 16 17 1 0
9079 8 3 1 0
9080 17 13 1 0
9081 M END
9082 $$$$
9083
9084 RDKit 2D
9085
9086 18 19 0 0 0 0 0 0 0 0999 V2000
9087 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9088 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9089 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9090 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9091 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9092 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9093 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9094 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9095 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9096 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9097 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9098 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9099 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9100 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9101 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9102 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9103 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9104 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9105 1 2 3 0
9106 2 3 1 0
9107 3 4 2 0
9108 4 5 1 0
9109 5 6 2 0
9110 6 7 1 0
9111 7 8 2 0
9112 8 9 1 0
9113 9 10 2 0
9114 9 11 2 0
9115 9 12 1 0
9116 13 12 1 1
9117 13 14 1 0
9118 14 15 1 0
9119 15 16 1 0
9120 16 17 1 0
9121 17 18 1 6
9122 8 3 1 0
9123 17 13 1 0
9124 M END
9125 $$$$
9126
9127 RDKit 2D
9128
9129 19 20 0 0 0 0 0 0 0 0999 V2000
9130 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9131 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9132 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9133 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9134 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9135 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9136 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9137 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9138 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9139 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9140 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9141 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9142 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9143 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9144 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9145 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9146 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9147 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9148 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9149 1 2 3 0
9150 2 3 1 0
9151 3 4 2 0
9152 4 5 1 0
9153 5 6 2 0
9154 6 7 1 0
9155 7 8 2 0
9156 8 9 1 0
9157 9 10 2 0
9158 9 11 2 0
9159 9 12 1 0
9160 13 12 1 6
9161 13 14 1 0
9162 14 15 1 0
9163 15 16 1 0
9164 16 17 1 0
9165 17 18 1 0
9166 18 19 1 1
9167 8 3 1 0
9168 18 13 1 0
9169 M END
9170 $$$$
9171
9172 RDKit 2D
9173
9174 20 21 0 0 0 0 0 0 0 0999 V2000
9175 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9176 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9177 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9178 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9179 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9180 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9181 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9182 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9183 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9184 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9185 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9186 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9187 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9188 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9189 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9190 3.7477 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9191 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9192 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9193 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9194 5.5765 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9195 1 2 3 0
9196 2 3 1 0
9197 3 4 2 0
9198 4 5 1 0
9199 5 6 2 0
9200 6 7 1 0
9201 7 8 2 0
9202 8 9 1 0
9203 9 10 2 0
9204 9 11 2 0
9205 9 12 1 0
9206 13 12 1 6
9207 13 14 1 0
9208 14 15 1 0
9209 15 16 1 0
9210 16 17 1 0
9211 17 18 1 6
9212 18 19 2 0
9213 18 20 1 0
9214 8 3 1 0
9215 17 13 1 0
9216 M END
9217 $$$$
9218
9219 RDKit 2D
9220
9221 18 19 0 0 0 0 0 0 0 0999 V2000
9222 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9223 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9224 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9225 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9226 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9227 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9228 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9229 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9230 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9231 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9232 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9233 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9234 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9235 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9236 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9237 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9238 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9239 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9240 1 2 3 0
9241 2 3 1 0
9242 3 4 2 0
9243 4 5 1 0
9244 5 6 2 0
9245 6 7 1 0
9246 7 8 2 0
9247 8 9 1 0
9248 9 10 2 0
9249 9 11 2 0
9250 9 12 1 0
9251 13 12 1 1
9252 13 14 1 0
9253 14 15 1 0
9254 15 16 1 0
9255 16 17 1 0
9256 17 18 1 1
9257 8 3 1 0
9258 17 13 1 0
9259 M END
9260 $$$$
9261
9262 RDKit 2D
9263
9264 19 20 0 0 0 0 0 0 0 0999 V2000
9265 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9266 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9267 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9268 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9269 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9270 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9271 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9272 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9273 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9274 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9275 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9276 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9277 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9278 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9279 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9280 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9281 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9282 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9283 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9284 1 2 3 0
9285 2 3 1 0
9286 3 4 2 0
9287 4 5 1 0
9288 5 6 2 0
9289 6 7 1 0
9290 7 8 2 0
9291 8 9 1 0
9292 9 10 2 0
9293 9 11 2 0
9294 9 12 1 0
9295 13 12 1 6
9296 13 14 1 0
9297 14 15 1 0
9298 15 16 1 0
9299 16 17 1 0
9300 17 18 1 0
9301 18 19 1 6
9302 8 3 1 0
9303 18 13 1 0
9304 M END
9305 $$$$
9306
9307 RDKit 2D
9308
9309 18 19 0 0 0 0 0 0 0 0999 V2000
9310 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9311 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9312 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9313 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9314 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9315 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9316 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9317 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9318 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9319 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9320 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9321 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9322 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9323 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9324 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9325 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9326 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9327 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9328 1 2 3 0
9329 2 3 1 0
9330 3 4 2 0
9331 4 5 1 0
9332 5 6 2 0
9333 6 7 1 0
9334 7 8 2 0
9335 8 9 1 0
9336 9 10 2 0
9337 9 11 2 0
9338 9 12 1 0
9339 13 12 1 1
9340 13 14 1 0
9341 14 15 1 0
9342 15 16 1 0
9343 16 17 1 0
9344 17 18 2 0
9345 8 3 1 0
9346 17 13 1 0
9347 M END
9348 $$$$
9349
9350 RDKit 2D
9351
9352 18 19 0 0 0 0 0 0 0 0999 V2000
9353 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9354 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9355 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9356 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9357 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9358 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9359 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9360 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9361 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9362 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9363 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9364 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9365 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9366 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9367 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9368 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9369 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9370 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9371 1 2 3 0
9372 2 3 1 0
9373 3 4 2 0
9374 4 5 1 0
9375 5 6 2 0
9376 6 7 1 0
9377 7 8 2 0
9378 8 9 1 0
9379 9 10 2 0
9380 9 11 2 0
9381 9 12 1 0
9382 13 12 1 6
9383 13 14 1 0
9384 14 15 1 0
9385 15 16 1 0
9386 16 17 1 0
9387 17 18 1 6
9388 8 3 1 0
9389 17 13 1 0
9390 M END
9391 $$$$
9392
9393 RDKit 2D
9394
9395 19 20 0 0 0 0 0 0 0 0999 V2000
9396 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9397 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9398 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9399 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9400 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9401 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9402 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9403 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9404 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9405 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9406 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9407 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9408 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9409 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9410 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9411 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9412 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9413 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9414 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9415 1 2 3 0
9416 2 3 1 0
9417 3 4 2 0
9418 4 5 1 0
9419 5 6 2 0
9420 6 7 1 0
9421 7 8 2 0
9422 8 9 1 0
9423 9 10 2 0
9424 9 11 2 0
9425 9 12 1 0
9426 13 12 1 1
9427 13 14 1 0
9428 14 15 1 0
9429 15 16 1 0
9430 16 17 1 0
9431 17 18 1 0
9432 18 19 1 1
9433 8 3 1 0
9434 18 13 1 0
9435 M END
9436 $$$$
9437
9438 RDKit 2D
9439
9440 21 23 0 0 0 0 0 0 0 0999 V2000
9441 -1.5279 -3.0768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9442 -2.5222 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9443 -3.5165 -0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9444 -4.9863 -1.1302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9445 -5.9806 -0.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9446 -5.5052 1.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9447 -4.0354 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9448 -3.0411 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9449 -1.5713 0.8916 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9450 -1.8709 2.3614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9451 -1.2717 -0.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9452 -0.1015 1.1912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9453 0.8928 0.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9454 1.1924 -1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9455 2.3155 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9456 3.7852 -0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9457 4.7796 -1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9458 6.2493 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9459 6.7248 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9460 5.7305 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9461 4.2607 1.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9462 1 2 3 0
9463 2 3 1 0
9464 3 4 2 0
9465 4 5 1 0
9466 5 6 2 0
9467 6 7 1 0
9468 7 8 2 0
9469 8 9 1 0
9470 9 10 2 0
9471 9 11 2 0
9472 9 12 1 0
9473 13 12 1 1
9474 13 14 1 0
9475 14 15 1 0
9476 15 16 1 6
9477 16 17 2 0
9478 17 18 1 0
9479 18 19 2 0
9480 19 20 1 0
9481 20 21 2 0
9482 8 3 1 0
9483 15 13 1 0
9484 21 16 1 0
9485 M END
9486 $$$$
9487
9488 RDKit 2D
9489
9490 18 19 0 0 0 0 0 0 0 0999 V2000
9491 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9492 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9493 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9494 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9495 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9496 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9497 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9498 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9499 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9500 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9501 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9502 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9503 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9504 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9505 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9506 3.7293 -1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9507 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9508 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9509 1 2 3 0
9510 2 3 1 0
9511 3 4 2 0
9512 4 5 1 0
9513 5 6 2 0
9514 6 7 1 0
9515 7 8 2 0
9516 8 9 1 0
9517 9 10 2 0
9518 9 11 2 0
9519 9 12 1 0
9520 13 12 1 6
9521 13 14 1 0
9522 14 15 1 0
9523 15 16 1 0
9524 16 17 1 0
9525 17 18 1 1
9526 8 3 1 0
9527 17 13 1 0
9528 M END
9529 $$$$
9530
9531 RDKit 2D
9532
9533 19 20 0 0 0 0 0 0 0 0999 V2000
9534 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9535 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9536 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9537 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9538 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9539 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9540 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9541 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9542 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9543 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9544 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9545 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9546 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9547 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9548 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9549 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9550 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9551 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9552 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9553 1 2 3 0
9554 2 3 1 0
9555 3 4 2 0
9556 4 5 1 0
9557 5 6 2 0
9558 6 7 1 0
9559 7 8 2 0
9560 8 9 1 0
9561 9 10 2 0
9562 9 11 2 0
9563 9 12 1 0
9564 13 12 1 1
9565 13 14 1 0
9566 14 15 1 0
9567 15 16 1 0
9568 16 17 1 0
9569 17 18 1 0
9570 18 19 1 6
9571 8 3 1 0
9572 18 13 1 0
9573 M END
9574 $$$$
9575
9576 RDKit 2D
9577
9578 17 18 0 0 0 0 0 0 0 0999 V2000
9579 0.5896 -2.8879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9580 -0.4991 -1.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9581 -1.5877 -0.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9582 -3.0257 -1.2509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9583 -4.1143 -0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9584 -3.7650 1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9585 -2.3270 1.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9586 -1.2384 0.6347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9587 0.1996 1.0615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9588 -0.2272 2.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9589 0.6265 -0.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9590 1.6376 1.4884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9591 2.7263 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9592 1.8991 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9593 1.0719 -2.0462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9594 4.1022 -0.1409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9595 3.9316 1.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9596 1 2 3 0
9597 2 3 1 0
9598 3 4 2 0
9599 4 5 1 0
9600 5 6 2 0
9601 6 7 1 0
9602 7 8 2 0
9603 8 9 1 0
9604 9 10 2 0
9605 9 11 2 0
9606 9 12 1 0
9607 12 13 1 0
9608 13 14 1 0
9609 14 15 3 0
9610 13 16 1 0
9611 16 17 1 0
9612 8 3 1 0
9613 17 13 1 0
9614 M END
9615 $$$$
9616
9617 RDKit 2D
9618
9619 20 21 0 0 0 0 0 0 0 0999 V2000
9620 -6.9889 -0.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9621 -5.6212 0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9622 -4.4039 -0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9623 -3.0362 0.3062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9624 -2.8858 1.7986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9625 -1.8189 -0.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9626 -0.7444 0.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9627 0.6993 0.0691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9628 0.2920 -1.3746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9629 1.1065 1.5127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9630 2.1429 -0.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9631 2.5120 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9632 3.9557 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9633 5.0302 -1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9634 4.6611 0.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9635 3.2175 0.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9636 2.8483 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9637 2.4792 3.6162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9638 -2.4707 -1.9213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9639 -0.9748 -1.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9640 1 2 1 0
9641 2 3 1 0
9642 3 4 1 0
9643 4 5 2 0
9644 4 6 1 0
9645 6 7 1 0
9646 7 8 1 0
9647 8 9 2 0
9648 8 10 2 0
9649 8 11 1 0
9650 11 12 2 0
9651 12 13 1 0
9652 13 14 2 0
9653 14 15 1 0
9654 15 16 2 0
9655 16 17 1 0
9656 17 18 3 0
9657 6 19 1 0
9658 19 20 1 0
9659 20 6 1 0
9660 16 11 1 0
9661 M END
9662 $$$$
9663
9664 RDKit 2D
9665
9666 19 20 0 0 0 0 0 0 0 0999 V2000
9667 -5.9905 0.5478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9668 -4.7709 -0.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9669 -3.4049 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9670 -3.2585 1.7872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9671 -2.1852 -0.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9672 -1.1135 0.4707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9673 0.3313 0.0674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9674 -0.0721 -1.3774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9675 0.7346 1.5121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9676 1.7760 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9677 2.1491 -1.7888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9678 3.5938 -2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9679 4.6655 -1.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9680 4.2924 0.3102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9681 2.8477 0.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9682 2.4746 2.1664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9683 2.1016 3.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9684 -2.8333 -1.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9685 -1.3377 -1.8164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9686 1 2 1 0
9687 2 3 1 0
9688 3 4 2 0
9689 3 5 1 0
9690 5 6 1 0
9691 6 7 1 0
9692 7 8 2 0
9693 7 9 2 0
9694 7 10 1 0
9695 10 11 2 0
9696 11 12 1 0
9697 12 13 2 0
9698 13 14 1 0
9699 14 15 2 0
9700 15 16 1 0
9701 16 17 3 0
9702 5 18 1 0
9703 18 19 1 0
9704 19 5 1 0
9705 15 10 1 0
9706 M END
9707 $$$$
9708
9709 RDKit 2D
9710
9711 18 19 0 0 0 0 0 0 0 0999 V2000
9712 -0.2352 -3.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9713 -1.1777 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9714 -2.1202 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9715 -3.6021 -1.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9716 -4.5446 0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9717 -4.0053 1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9718 -2.5234 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9719 -1.5809 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9720 -0.0991 0.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9721 -0.3319 2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9722 0.1337 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9723 1.3827 1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9724 2.3252 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9725 3.6381 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9726 3.6662 2.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9727 4.9229 -0.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9728 2.8118 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9729 1.3397 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9730 1 2 3 0
9731 2 3 1 0
9732 3 4 2 0
9733 4 5 1 0
9734 5 6 2 0
9735 6 7 1 0
9736 7 8 2 0
9737 8 9 1 0
9738 9 10 2 0
9739 9 11 2 0
9740 9 12 1 0
9741 12 13 1 0
9742 13 14 1 0
9743 14 15 2 0
9744 14 16 1 0
9745 13 17 1 0
9746 17 18 1 0
9747 8 3 1 0
9748 18 13 1 0
9749 M END
9750 $$$$
9751
9752 RDKit 2D
9753
9754 18 19 0 0 0 0 0 0 0 0999 V2000
9755 -1.1213 0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9756 -2.2997 -0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9757 -1.2535 -1.2846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9758 0.2005 -0.9161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9759 0.5691 -2.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9760 -0.1680 0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9761 1.6545 -0.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9762 2.7007 -1.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9763 4.1548 -1.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9764 4.5626 0.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9765 3.5164 1.2645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9766 2.0624 0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9767 1.0162 1.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9768 -0.0300 3.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9769 -3.0995 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9770 -4.5535 0.6907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9771 -4.6523 -0.8060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9772 -3.2594 -1.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9773 1 2 1 0
9774 2 3 1 0
9775 3 4 1 0
9776 4 5 2 0
9777 4 6 2 0
9778 4 7 1 0
9779 7 8 2 0
9780 8 9 1 0
9781 9 10 2 0
9782 10 11 1 0
9783 11 12 2 0
9784 12 13 1 0
9785 13 14 3 0
9786 2 15 1 0
9787 15 16 1 0
9788 16 17 1 0
9789 17 18 1 0
9790 18 2 1 0
9791 12 7 1 0
9792 M END
9793 $$$$
9794
9795 RDKit 2D
9796
9797 19 20 0 0 0 0 0 0 0 0999 V2000
9798 -0.8090 0.6192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9799 -2.0444 -0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9800 -0.9919 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9801 0.4599 -0.9235 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9802 0.8369 -2.3754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9803 0.0829 0.5283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9804 1.9118 -0.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9805 2.9642 -1.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9806 4.4160 -1.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9807 4.8155 0.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9808 3.7630 1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9809 2.3112 0.8993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9810 1.2588 1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9811 0.2064 3.0370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9812 -2.9142 -1.4537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9813 -4.4075 -1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9814 -5.0308 0.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9815 -4.1610 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9816 -2.6677 1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9817 1 2 1 0
9818 2 3 1 0
9819 3 4 1 0
9820 4 5 2 0
9821 4 6 2 0
9822 4 7 1 0
9823 7 8 2 0
9824 8 9 1 0
9825 9 10 2 0
9826 10 11 1 0
9827 11 12 2 0
9828 12 13 1 0
9829 13 14 3 0
9830 2 15 1 0
9831 15 16 1 0
9832 16 17 1 0
9833 17 18 1 0
9834 18 19 1 0
9835 19 2 1 0
9836 12 7 1 0
9837 M END
9838 $$$$
9839
9840 RDKit 2D
9841
9842 21 23 0 0 0 0 0 0 0 0999 V2000
9843 -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9844 -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9845 -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9846 -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9847 -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9848 -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9849 -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9850 -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9851 -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9852 -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9853 -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9854 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9855 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9856 1.0661 -1.2274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9857 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9858 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9859 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9860 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9861 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9862 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9863 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9864 1 2 3 0
9865 2 3 1 0
9866 3 4 2 0
9867 4 5 1 0
9868 5 6 2 0
9869 6 7 1 0
9870 7 8 2 0
9871 8 9 1 0
9872 9 10 2 0
9873 9 11 2 0
9874 9 12 1 0
9875 12 13 1 0
9876 13 14 2 0
9877 14 15 1 0
9878 15 16 1 0
9879 16 17 2 0
9880 17 18 1 0
9881 18 19 2 0
9882 19 20 1 0
9883 20 21 2 0
9884 8 3 1 0
9885 21 13 1 0
9886 21 16 1 0
9887 M END
9888 $$$$
9889
9890 RDKit 2D
9891
9892 17 19 0 0 0 0 0 0 0 0999 V2000
9893 0.5573 -2.8600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9894 -0.6013 -1.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9895 -1.7600 -0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9896 -3.1643 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9897 -4.3229 -0.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9898 -4.0772 0.9507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9899 -2.6729 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9900 -1.5143 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9901 -0.1099 1.0522 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9902 -0.6370 2.4565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9903 0.4172 -0.3522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9904 1.2944 1.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9905 2.4531 0.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9906 2.5987 -0.8663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9907 4.0916 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9908 3.9460 0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9909 3.5014 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9910 1 2 3 0
9911 2 3 1 0
9912 3 4 2 0
9913 4 5 1 0
9914 5 6 2 0
9915 6 7 1 0
9916 7 8 2 0
9917 8 9 1 0
9918 9 10 2 0
9919 9 11 2 0
9920 9 12 1 0
9921 12 13 1 0
9922 13 14 1 0
9923 14 15 1 0
9924 15 16 1 0
9925 15 17 1 0
9926 8 3 1 0
9927 16 13 1 0
9928 17 13 1 0
9929 M END
9930 $$$$
9931
9932 RDKit 2D
9933
9934 20 21 0 0 0 0 0 0 0 0999 V2000
9935 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9936 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9937 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9938 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9939 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9940 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9941 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9942 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9943 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9944 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9945 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9946 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9947 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9948 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9949 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9950 3.7477 -1.5041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9951 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9952 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9953 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9954 5.5765 1.0395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9955 1 2 3 0
9956 2 3 1 0
9957 3 4 2 0
9958 4 5 1 0
9959 5 6 2 0
9960 6 7 1 0
9961 7 8 2 0
9962 8 9 1 0
9963 9 10 2 0
9964 9 11 2 0
9965 9 12 1 0
9966 12 13 1 0
9967 13 14 1 0
9968 14 15 2 0
9969 15 16 1 0
9970 16 17 1 0
9971 17 18 1 0
9972 18 19 2 0
9973 18 20 1 0
9974 8 3 1 0
9975 17 13 1 0
9976 M END
9977 $$$$
9978
9979 RDKit 2D
9980
9981 19 20 0 0 0 0 0 0 0 0999 V2000
9982 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9983 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9984 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9985 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9986 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9987 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9988 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9989 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9990 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9991 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9992 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9993 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9994 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001 1 2 3 0
10002 2 3 1 0
10003 3 4 2 0
10004 4 5 1 0
10005 5 6 2 0
10006 6 7 1 0
10007 7 8 2 0
10008 8 9 1 0
10009 9 10 2 0
10010 9 11 2 0
10011 9 12 1 0
10012 12 13 1 0
10013 13 14 1 0
10014 14 15 1 0
10015 15 16 1 0
10016 16 17 1 0
10017 16 18 1 0
10018 18 19 1 0
10019 8 3 1 0
10020 19 13 1 0
10021 M END
10022 $$$$
10023
10024 RDKit 2D
10025
10026 16 17 0 0 0 0 0 0 0 0999 V2000
10027 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10028 -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10029 -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10030 -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10031 -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10032 -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10033 -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10034 -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10035 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10036 -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10037 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10038 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10039 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10040 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10041 4.3184 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10042 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10043 1 2 3 0
10044 2 3 1 0
10045 3 4 2 0
10046 4 5 1 0
10047 5 6 2 0
10048 6 7 1 0
10049 7 8 2 0
10050 8 9 1 0
10051 9 10 2 0
10052 9 11 2 0
10053 9 12 1 0
10054 12 13 1 0
10055 13 14 1 0
10056 14 15 1 0
10057 15 16 1 0
10058 8 3 1 0
10059 16 13 1 0
10060 M END
10061 $$$$
10062
10063 RDKit 2D
10064
10065 21 23 0 0 0 0 0 0 0 0999 V2000
10066 -4.2872 -3.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10067 -4.0526 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10068 -3.8179 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10069 -4.9836 0.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10070 -4.7490 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10071 -3.3486 2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10072 -2.1829 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10073 -2.4175 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10074 -1.2518 -0.5468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10075 -0.3078 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10076 -2.1958 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10077 -0.0861 -1.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10078 1.3143 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10079 2.5723 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10080 3.7380 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10081 5.2195 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10082 6.1635 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10083 5.6260 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10084 4.1444 1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10085 3.2004 0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10086 1.7025 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10087 1 2 3 0
10088 2 3 1 0
10089 3 4 2 0
10090 4 5 1 0
10091 5 6 2 0
10092 6 7 1 0
10093 7 8 2 0
10094 8 9 1 0
10095 9 10 2 0
10096 9 11 2 0
10097 9 12 1 0
10098 12 13 1 0
10099 13 14 1 0
10100 14 15 1 0
10101 15 16 2 0
10102 16 17 1 0
10103 17 18 2 0
10104 18 19 1 0
10105 19 20 2 0
10106 20 21 1 0
10107 8 3 1 0
10108 21 13 1 0
10109 20 15 1 0
10110 M END
10111 $$$$
10112
10113 RDKit 2D
10114
10115 19 21 0 0 0 0 0 0 0 0999 V2000
10116 3.0925 3.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10117 3.0672 1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10118 3.0418 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10119 4.3280 -0.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10120 4.3027 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10121 2.9911 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10122 1.7050 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10123 1.7303 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10124 0.4441 0.4146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10125 -0.3277 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10126 1.2160 1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10127 -0.8420 1.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10128 -2.1536 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10129 -2.3355 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10130 -3.8078 -1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10131 -5.1676 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10132 -4.9857 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10133 -3.5134 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10134 -2.7854 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10135 1 2 3 0
10136 2 3 1 0
10137 3 4 2 0
10138 4 5 1 0
10139 5 6 2 0
10140 6 7 1 0
10141 7 8 2 0
10142 8 9 1 0
10143 9 10 2 0
10144 9 11 2 0
10145 9 12 1 0
10146 12 13 1 0
10147 13 14 1 0
10148 15 14 1 6
10149 15 16 1 0
10150 16 17 1 0
10151 18 17 1 6
10152 18 19 1 0
10153 8 3 1 0
10154 18 13 1 0
10155 19 15 1 0
10156 M END
10157 $$$$
10158
10159 RDKit 2D
10160
10161 19 19 0 0 0 0 0 0 0 0999 V2000
10162 5.8031 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10163 4.3596 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10164 3.9912 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10165 3.2846 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10166 3.6529 -2.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10167 1.8411 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10168 1.4727 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10169 0.7661 -1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10170 -0.6774 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10171 -1.0854 -2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10172 -0.2694 0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10173 -2.1208 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10174 -3.1959 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10175 -4.6393 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10176 -5.0077 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10177 -3.9327 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10178 -2.4892 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10179 -1.4142 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10180 -0.3391 3.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10181 1 2 1 0
10182 2 3 1 0
10183 2 4 1 0
10184 4 5 1 1
10185 4 6 1 0
10186 6 7 2 0
10187 6 8 1 0
10188 8 9 1 0
10189 9 10 2 0
10190 9 11 2 0
10191 9 12 1 0
10192 12 13 2 0
10193 13 14 1 0
10194 14 15 2 0
10195 15 16 1 0
10196 16 17 2 0
10197 17 18 1 0
10198 18 19 3 0
10199 17 12 1 0
10200 M END
10201 $$$$
10202
10203 RDKit 2D
10204
10205 19 19 0 0 0 0 0 0 0 0999 V2000
10206 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10207 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10208 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10209 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10210 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10211 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10212 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10213 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10214 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10215 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10216 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10217 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10218 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10219 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10220 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10221 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10222 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10223 2.9219 2.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10224 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10225 1 2 1 0
10226 2 3 1 0
10227 2 4 1 0
10228 4 5 1 1
10229 5 6 1 0
10230 6 7 2 0
10231 6 8 2 0
10232 6 9 1 0
10233 9 10 2 0
10234 10 11 1 0
10235 11 12 2 0
10236 12 13 1 0
10237 13 14 2 0
10238 14 15 1 0
10239 15 16 3 0
10240 4 17 1 0
10241 17 18 1 0
10242 17 19 2 0
10243 14 9 1 0
10244 M END
10245 $$$$
10246
10247 RDKit 2D
10248
10249 20 20 0 0 0 0 0 0 0 0999 V2000
10250 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10251 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10252 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10253 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10254 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10255 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10256 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10257 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10258 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10259 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10260 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10261 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10262 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10263 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10264 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10265 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10266 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10267 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10268 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10269 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10270 1 2 1 0
10271 2 3 1 0
10272 3 4 2 0
10273 3 5 1 0
10274 5 6 1 1
10275 6 7 1 0
10276 7 8 2 0
10277 7 9 2 0
10278 7 10 1 0
10279 10 11 2 0
10280 11 12 1 0
10281 12 13 2 0
10282 13 14 1 0
10283 14 15 2 0
10284 15 16 1 0
10285 16 17 3 0
10286 5 18 1 0
10287 18 19 1 0
10288 18 20 1 0
10289 15 10 1 0
10290 M END
10291 $$$$
10292
10293 RDKit 2D
10294
10295 20 20 0 0 0 0 0 0 0 0999 V2000
10296 5.4692 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10297 4.1998 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10298 2.9304 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10299 1.6036 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10300 1.5462 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10301 2.8156 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10302 4.1424 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10303 2.7582 2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10304 0.3343 -1.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10305 -0.9925 -1.2389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10306 -1.6922 -2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10307 -0.2928 0.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10308 -2.3193 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10309 -3.5887 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10310 -4.9155 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10311 -4.9729 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10312 -3.7036 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10313 -2.3768 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10314 -1.1074 1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10315 0.1620 2.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10316 1 2 3 0
10317 2 3 1 0
10318 4 3 1 6
10319 4 5 1 0
10320 5 6 1 0
10321 6 7 2 0
10322 6 8 1 0
10323 4 9 1 0
10324 9 10 1 0
10325 10 11 2 0
10326 10 12 2 0
10327 10 13 1 0
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10329 14 15 1 0
10330 15 16 2 0
10331 16 17 1 0
10332 17 18 2 0
10333 18 19 1 0
10334 19 20 3 0
10335 18 13 1 0
10336 M END
10337 $$$$
10338
10339 RDKit 2D
10340
10341 18 18 0 0 0 0 0 0 0 0999 V2000
10342 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10343 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10344 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10345 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10346 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10347 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10348 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10349 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10350 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10351 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10352 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10353 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10354 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10355 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10356 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10357 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10358 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10359 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10360 2 1 1 6
10361 2 3 1 0
10362 3 4 1 0
10363 4 5 2 0
10364 4 6 1 0
10365 2 7 1 0
10366 7 8 1 0
10367 8 9 2 0
10368 8 10 2 0
10369 8 11 1 0
10370 11 12 2 0
10371 12 13 1 0
10372 13 14 2 0
10373 14 15 1 0
10374 15 16 2 0
10375 16 17 1 0
10376 17 18 3 0
10377 16 11 1 0
10378 M END
10379 $$$$
10380
10381 RDKit 2D
10382
10383 20 20 0 0 0 0 0 0 0 0999 V2000
10384 -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10385 -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10386 -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10387 -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10388 -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10389 -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10390 -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10391 -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10392 -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10393 -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10394 -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10395 -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10396 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10397 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10398 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10399 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10400 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10401 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10402 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10403 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10404 1 2 3 0
10405 2 3 1 0
10406 3 4 2 0
10407 4 5 1 0
10408 5 6 2 0
10409 6 7 1 0
10410 7 8 2 0
10411 8 9 1 0
10412 9 10 2 0
10413 9 11 2 0
10414 9 12 1 0
10415 12 13 1 0
10416 13 14 1 0
10417 14 15 1 0
10418 15 16 1 0
10419 16 17 1 1
10420 16 18 1 0
10421 18 19 2 0
10422 18 20 1 0
10423 8 3 1 0
10424 M END
10425 $$$$
10426
10427 RDKit 2D
10428
10429 20 20 0 0 0 0 0 0 0 0999 V2000
10430 -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10431 -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10432 -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10433 -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10434 -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10435 -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10436 -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10437 -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10438 -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10439 -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10440 -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10441 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10442 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10443 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10444 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10445 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10446 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10447 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10448 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10449 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10450 1 2 3 0
10451 2 3 1 0
10452 3 4 2 0
10453 4 5 1 0
10454 5 6 2 0
10455 6 7 1 0
10456 7 8 2 0
10457 8 9 1 0
10458 9 10 2 0
10459 9 11 2 0
10460 9 12 1 0
10461 12 13 1 0
10462 13 14 1 6
10463 14 15 1 0
10464 15 16 1 0
10465 16 17 1 0
10466 13 18 1 0
10467 18 19 2 0
10468 18 20 1 0
10469 8 3 1 0
10470 M END
10471 $$$$
10472
10473 RDKit 2D
10474
10475 18 18 0 0 0 0 0 0 0 0999 V2000
10476 6.0141 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10477 4.5501 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10478 3.5352 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10479 3.9844 -1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10480 2.0712 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10481 1.6221 1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10482 1.0564 -1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10483 -0.4076 -0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10484 -0.7343 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10485 -0.0810 0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10486 -1.8716 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10487 -2.8865 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10488 -4.3505 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10489 -4.7996 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10490 -3.7848 1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10491 -2.3208 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10492 -1.3059 1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10493 -0.2910 3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10494 1 2 1 0
10495 2 3 1 0
10496 3 4 1 1
10497 3 5 1 0
10498 5 6 2 0
10499 5 7 1 0
10500 7 8 1 0
10501 8 9 2 0
10502 8 10 2 0
10503 8 11 1 0
10504 11 12 2 0
10505 12 13 1 0
10506 13 14 2 0
10507 14 15 1 0
10508 15 16 2 0
10509 16 17 1 0
10510 17 18 3 0
10511 16 11 1 0
10512 M END
10513 $$$$
10514
10515 RDKit 2D
10516
10517 18 18 0 0 0 0 0 0 0 0999 V2000
10518 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10519 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10520 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10521 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10522 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10523 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10524 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10525 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10526 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10527 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10528 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10529 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10530 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10531 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10532 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10533 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10534 3.3443 1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10535 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10536 1 2 1 0
10537 3 2 1 1
10538 3 4 1 0
10539 4 5 1 0
10540 5 6 2 0
10541 5 7 2 0
10542 5 8 1 0
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10544 9 10 1 0
10545 10 11 2 0
10546 11 12 1 0
10547 12 13 2 0
10548 13 14 1 0
10549 14 15 3 0
10550 3 16 1 0
10551 16 17 1 0
10552 16 18 2 0
10553 13 8 1 0
10554 M END
10555 $$$$
10556
10557 RDKit 2D
10558
10559 16 16 0 0 0 0 0 0 0 0999 V2000
10560 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10561 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10562 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10563 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10564 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10565 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10566 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10567 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10568 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10569 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10570 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10571 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10572 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10573 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10574 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10575 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10576 1 2 1 0
10577 2 3 1 0
10578 3 4 1 6
10579 3 5 1 0
10580 5 6 1 0
10581 6 7 2 0
10582 6 8 2 0
10583 6 9 1 0
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10585 10 11 1 0
10586 11 12 2 0
10587 12 13 1 0
10588 13 14 2 0
10589 14 15 1 0
10590 15 16 3 0
10591 14 9 1 0
10592 M END
10593 $$$$
10594
10595 RDKit 2D
10596
10597 18 18 0 0 0 0 0 0 0 0999 V2000
10598 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10599 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10600 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10601 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10602 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10603 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10604 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10605 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10606 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10607 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10608 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10609 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10610 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10611 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10612 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10613 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10614 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10615 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10616 1 2 3 0
10617 2 3 1 0
10618 3 4 2 0
10619 4 5 1 0
10620 5 6 2 0
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10624 9 10 2 0
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10627 12 13 1 0
10628 13 14 1 0
10629 14 15 1 1
10630 14 16 1 0
10631 16 17 2 0
10632 16 18 1 0
10633 8 3 1 0
10634 M END
10635 $$$$
10636
10637 RDKit 2D
10638
10639 18 18 0 0 0 0 0 0 0 0999 V2000
10640 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10641 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10642 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10643 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10644 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10645 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10646 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10647 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10648 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10649 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10650 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10651 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10652 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10653 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10654 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10655 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10656 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10657 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10658 1 2 3 0
10659 2 3 1 0
10660 3 4 2 0
10661 4 5 1 0
10662 5 6 2 0
10663 6 7 1 0
10664 7 8 2 0
10665 8 9 1 0
10666 9 10 2 0
10667 9 11 2 0
10668 9 12 1 0
10669 12 13 1 0
10670 13 14 1 6
10671 14 15 1 0
10672 13 16 1 0
10673 16 17 2 0
10674 16 18 1 0
10675 8 3 1 0
10676 M END
10677 $$$$
10678
10679 RDKit 2D
10680
10681 19 19 0 0 0 0 0 0 0 0999 V2000
10682 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10683 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10684 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10685 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10686 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10687 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10688 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10689 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10690 -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10691 -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10692 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10693 -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10694 -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10695 -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10696 -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10697 -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10698 -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10699 -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10700 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10701 1 2 1 0
10702 2 3 1 0
10703 3 4 2 0
10704 3 5 1 0
10705 5 6 1 1
10706 6 7 1 0
10707 5 8 1 0
10708 8 9 1 0
10709 9 10 2 0
10710 9 11 2 0
10711 9 12 1 0
10712 12 13 2 0
10713 13 14 1 0
10714 14 15 2 0
10715 15 16 1 0
10716 16 17 2 0
10717 17 18 1 0
10718 18 19 3 0
10719 17 12 1 0
10720 M END
10721 $$$$
10722
10723 RDKit 2D
10724
10725 19 19 0 0 0 0 0 0 0 0999 V2000
10726 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10727 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10728 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10729 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10730 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10731 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10732 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10733 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10734 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10735 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10736 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10737 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10738 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10739 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10740 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10741 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10742 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10743 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10744 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10745 1 2 1 0
10746 2 3 1 0
10747 2 4 1 0
10748 2 5 1 0
10749 5 6 1 6
10750 6 7 1 0
10751 5 8 1 0
10752 8 9 1 0
10753 9 10 2 0
10754 9 11 2 0
10755 9 12 1 0
10756 12 13 2 0
10757 13 14 1 0
10758 14 15 2 0
10759 15 16 1 0
10760 16 17 2 0
10761 17 18 1 0
10762 18 19 3 0
10763 17 12 1 0
10764 M END
10765 $$$$
10766
10767 RDKit 2D
10768
10769 18 18 0 0 0 0 0 0 0 0999 V2000
10770 3.7041 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10771 3.6429 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10772 2.3143 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10773 1.0470 0.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10774 2.2530 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10775 3.5204 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10776 0.9244 -2.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10777 -0.3429 -1.3204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10778 -1.1453 -2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10779 0.4595 -0.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10780 -1.6102 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10781 -2.9388 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10782 -4.2061 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10783 -4.1449 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10784 -2.8163 1.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10785 -1.5490 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10786 -0.2204 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10787 1.1082 2.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10788 1 2 1 0
10789 2 3 1 0
10790 3 4 2 0
10791 3 5 1 0
10792 5 6 1 1
10793 5 7 1 0
10794 7 8 1 0
10795 8 9 2 0
10796 8 10 2 0
10797 8 11 1 0
10798 11 12 2 0
10799 12 13 1 0
10800 13 14 2 0
10801 14 15 1 0
10802 15 16 2 0
10803 16 17 1 0
10804 17 18 3 0
10805 16 11 1 0
10806 M END
10807 $$$$
10808
10809 RDKit 2D
10810
10811 19 19 0 0 0 0 0 0 0 0999 V2000
10812 5.8031 -0.0772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10813 4.3596 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10814 3.9912 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10815 3.2846 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10816 3.6529 -2.1693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10817 1.8411 -0.3072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10818 1.4727 1.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10819 0.7661 -1.3533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10820 -0.6774 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10821 -1.0854 -2.3888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10822 -0.2694 0.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10823 -2.1208 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10824 -3.1959 -1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10825 -4.6393 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10826 -5.0077 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10827 -3.9327 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10828 -2.4892 0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10829 -1.4142 1.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10830 -0.3391 3.0089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10831 1 2 1 0
10832 2 3 1 0
10833 2 4 1 0
10834 4 5 1 6
10835 4 6 1 0
10836 6 7 2 0
10837 6 8 1 0
10838 8 9 1 0
10839 9 10 2 0
10840 9 11 2 0
10841 9 12 1 0
10842 12 13 2 0
10843 13 14 1 0
10844 14 15 2 0
10845 15 16 1 0
10846 16 17 2 0
10847 17 18 1 0
10848 18 19 3 0
10849 17 12 1 0
10850 M END
10851 $$$$
10852
10853 RDKit 2D
10854
10855 19 19 0 0 0 0 0 0 0 0999 V2000
10856 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10857 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10858 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10859 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10860 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10861 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10862 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10863 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10864 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10865 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10866 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10867 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10868 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10869 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10870 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10871 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10872 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10873 2.9219 2.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10874 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10875 1 2 1 0
10876 2 3 1 0
10877 2 4 1 0
10878 4 5 1 6
10879 5 6 1 0
10880 6 7 2 0
10881 6 8 2 0
10882 6 9 1 0
10883 9 10 2 0
10884 10 11 1 0
10885 11 12 2 0
10886 12 13 1 0
10887 13 14 2 0
10888 14 15 1 0
10889 15 16 3 0
10890 4 17 1 0
10891 17 18 1 0
10892 17 19 2 0
10893 14 9 1 0
10894 M END
10895 $$$$
10896
10897 RDKit 2D
10898
10899 20 20 0 0 0 0 0 0 0 0999 V2000
10900 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10901 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10902 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10903 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10904 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10905 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10906 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10907 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10908 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10909 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10910 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10911 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10912 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10913 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10914 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10915 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10916 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10917 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10918 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10919 3.6694 -2.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10920 1 2 1 0
10921 2 3 1 0
10922 3 4 2 0
10923 3 5 1 0
10924 5 6 1 6
10925 6 7 1 0
10926 7 8 2 0
10927 7 9 2 0
10928 7 10 1 0
10929 10 11 2 0
10930 11 12 1 0
10931 12 13 2 0
10932 13 14 1 0
10933 14 15 2 0
10934 15 16 1 0
10935 16 17 3 0
10936 5 18 1 0
10937 18 19 1 0
10938 18 20 1 0
10939 15 10 1 0
10940 M END
10941 $$$$
10942
10943 RDKit 2D
10944
10945 19 19 0 0 0 0 0 0 0 0999 V2000
10946 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10947 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10948 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10949 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10950 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10951 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
10952 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10953 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10954 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10955 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10956 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10957 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10958 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10959 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10960 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10961 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10962 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10963 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10964 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10965 1 2 1 0
10966 2 3 1 0
10967 2 4 1 0
10968 4 5 1 6
10969 5 6 1 0
10970 6 7 2 0
10971 6 8 2 0
10972 6 9 1 0
10973 9 10 2 0
10974 10 11 1 0
10975 11 12 2 0
10976 12 13 1 0
10977 13 14 2 0
10978 14 15 1 0
10979 15 16 3 0
10980 4 17 1 0
10981 17 18 2 0
10982 17 19 1 0
10983 14 9 1 0
10984 M END
10985 $$$$
10986
10987 RDKit 2D
10988
10989 20 20 0 0 0 0 0 0 0 0999 V2000
10990 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10991 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10992 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10993 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10994 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10995 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10996 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10997 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10998 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10999 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11000 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11001 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11002 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11003 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11004 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11005 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11006 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11007 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11008 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11009 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11010 1 2 1 0
11011 2 3 1 0
11012 2 4 1 0
11013 4 5 1 1
11014 5 6 1 0
11015 6 7 2 0
11016 6 8 1 0
11017 4 9 1 0
11018 9 10 1 0
11019 10 11 2 0
11020 10 12 2 0
11021 10 13 1 0
11022 13 14 2 0
11023 14 15 1 0
11024 15 16 2 0
11025 16 17 1 0
11026 17 18 2 0
11027 18 19 1 0
11028 19 20 3 0
11029 18 13 1 0
11030 M END
11031 $$$$
11032
11033 RDKit 2D
11034
11035 20 20 0 0 0 0 0 0 0 0999 V2000
11036 2.7226 3.1314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11037 2.9593 1.6502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11038 1.7949 0.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11039 0.3938 1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11040 2.0316 -0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11041 0.8672 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11042 -0.5339 -1.1866 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11043 -1.0695 -2.5877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11044 0.0017 0.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11045 -1.9350 -0.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11046 -3.0994 -1.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11047 -4.5005 -1.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11048 -4.7373 0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11049 -3.5728 1.3658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11050 -2.1717 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11051 -1.0073 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11052 0.1571 2.7214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11053 3.4327 -1.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11054 4.5971 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11055 3.6694 -2.7935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11056 1 2 1 0
11057 2 3 1 0
11058 3 4 2 0
11059 3 5 1 0
11060 5 6 1 6
11061 6 7 1 0
11062 7 8 2 0
11063 7 9 2 0
11064 7 10 1 0
11065 10 11 2 0
11066 11 12 1 0
11067 12 13 2 0
11068 13 14 1 0
11069 14 15 2 0
11070 15 16 1 0
11071 16 17 3 0
11072 5 18 1 0
11073 18 19 1 0
11074 18 20 1 0
11075 15 10 1 0
11076 M END
11077 $$$$
11078
11079 RDKit 2D
11080
11081 20 20 0 0 0 0 0 0 0 0999 V2000
11082 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11083 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11084 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11085 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11086 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11087 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11088 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11089 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11090 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11091 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11092 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11093 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11094 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11095 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11096 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11097 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11098 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11099 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11100 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11101 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11102 1 2 3 0
11103 2 3 1 0
11104 3 4 2 0
11105 4 5 1 0
11106 5 6 2 0
11107 6 7 1 0
11108 7 8 2 0
11109 8 9 1 0
11110 9 10 2 0
11111 9 11 2 0
11112 9 12 1 0
11113 12 13 1 0
11114 13 14 1 1
11115 14 15 1 0
11116 15 16 2 0
11117 15 17 1 0
11118 13 18 1 0
11119 18 19 2 0
11120 18 20 1 0
11121 8 3 1 0
11122 M END
11123 $$$$
11124
11125 RDKit 2D
11126
11127 20 20 0 0 0 0 0 0 0 0999 V2000
11128 5.4692 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11129 4.1998 -1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11130 2.9304 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11131 1.6036 -1.1394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11132 1.5462 0.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11133 2.8156 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11134 4.1424 0.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11135 2.7582 2.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11136 0.3343 -1.9386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11137 -0.9925 -1.2389 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11138 -1.6922 -2.5657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11139 -0.2928 0.0879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11140 -2.3193 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11141 -3.5887 -1.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11142 -4.9155 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11143 -4.9729 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11144 -3.7036 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11145 -2.3768 0.9597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11146 -1.1074 1.7589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11147 0.1620 2.5581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11148 1 2 3 0
11149 2 3 1 0
11150 4 3 1 1
11151 4 5 1 0
11152 5 6 1 0
11153 6 7 2 0
11154 6 8 1 0
11155 4 9 1 0
11156 9 10 1 0
11157 10 11 2 0
11158 10 12 2 0
11159 10 13 1 0
11160 13 14 2 0
11161 14 15 1 0
11162 15 16 2 0
11163 16 17 1 0
11164 17 18 2 0
11165 18 19 1 0
11166 19 20 3 0
11167 18 13 1 0
11168 M END
11169 $$$$
11170
11171 RDKit 2D
11172
11173 20 20 0 0 0 0 0 0 0 0999 V2000
11174 6.3746 1.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11175 5.3439 0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11176 5.7722 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11177 3.8848 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11178 2.8540 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11179 3.2823 -1.9175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11180 1.3949 -0.1322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11181 0.9665 1.3054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11182 0.3641 -1.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11183 -1.0950 -0.8741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11184 -1.4428 -2.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11185 -0.7472 0.5850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11186 -2.5541 -0.5263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11187 -3.5849 -1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11188 -5.0440 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11189 -5.4724 0.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11190 -4.4416 1.2591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11191 -2.9825 0.9112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11192 -1.9517 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11193 -0.9209 3.0907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11194 1 2 1 0
11195 2 3 1 0
11196 2 4 1 0
11197 4 5 1 0
11198 5 6 1 6
11199 5 7 1 0
11200 7 8 2 0
11201 7 9 1 0
11202 9 10 1 0
11203 10 11 2 0
11204 10 12 2 0
11205 10 13 1 0
11206 13 14 2 0
11207 14 15 1 0
11208 15 16 2 0
11209 16 17 1 0
11210 17 18 2 0
11211 18 19 1 0
11212 19 20 3 0
11213 18 13 1 0
11214 M END
11215 $$$$
11216
11217 RDKit 2D
11218
11219 20 20 0 0 0 0 0 0 0 0999 V2000
11220 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11221 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11222 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11223 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11224 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11225 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11226 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11227 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11228 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11229 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11230 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11231 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11232 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11233 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11234 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11235 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11236 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11237 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11238 2.7748 1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11239 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11240 1 2 1 0
11241 2 3 1 0
11242 2 4 1 0
11243 5 4 1 6
11244 5 6 1 0
11245 6 7 1 0
11246 7 8 2 0
11247 7 9 2 0
11248 7 10 1 0
11249 10 11 2 0
11250 11 12 1 0
11251 12 13 2 0
11252 13 14 1 0
11253 14 15 2 0
11254 15 16 1 0
11255 16 17 3 0
11256 5 18 1 0
11257 18 19 1 0
11258 18 20 2 0
11259 15 10 1 0
11260 M END
11261 $$$$
11262
11263 RDKit 2D
11264
11265 20 20 0 0 0 0 0 0 0 0999 V2000
11266 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11267 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11268 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11269 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11270 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11271 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11272 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11273 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11274 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11275 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11276 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11277 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11278 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11279 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11280 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11281 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11282 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11283 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11284 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11285 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11286 1 2 1 0
11287 2 3 1 0
11288 2 4 1 0
11289 5 4 1 6
11290 5 6 1 0
11291 6 7 1 0
11292 7 8 2 0
11293 7 9 2 0
11294 7 10 1 0
11295 10 11 2 0
11296 11 12 1 0
11297 12 13 2 0
11298 13 14 1 0
11299 14 15 2 0
11300 15 16 1 0
11301 16 17 3 0
11302 5 18 1 0
11303 18 19 2 0
11304 18 20 1 0
11305 15 10 1 0
11306 M END
11307 $$$$
11308
11309 RDKit 2D
11310
11311 20 20 0 0 0 0 0 0 0 0999 V2000
11312 -1.1255 -2.9876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11313 -2.2528 -1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11314 -3.3801 -1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11315 -4.8007 -1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11316 -5.9281 -0.5006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11317 -5.6348 0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11318 -4.2142 1.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11319 -3.0868 0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11320 -1.6662 0.9440 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11321 -2.1478 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11322 -1.1847 -0.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11323 -0.2456 1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11324 0.8817 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11325 2.3023 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11326 3.4296 -0.0719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11327 4.8502 0.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11328 5.1435 1.8806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11329 5.9776 -0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11330 5.6843 -2.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11331 7.3982 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11332 1 2 3 0
11333 2 3 1 0
11334 3 4 2 0
11335 4 5 1 0
11336 5 6 2 0
11337 6 7 1 0
11338 7 8 2 0
11339 8 9 1 0
11340 9 10 2 0
11341 9 11 2 0
11342 9 12 1 0
11343 12 13 1 0
11344 13 14 1 0
11345 14 15 1 0
11346 15 16 1 0
11347 16 17 1 6
11348 16 18 1 0
11349 18 19 2 0
11350 18 20 1 0
11351 8 3 1 0
11352 M END
11353 $$$$
11354
11355 RDKit 2D
11356
11357 20 20 0 0 0 0 0 0 0 0999 V2000
11358 -0.2287 -2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11359 -1.3768 -1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11360 -2.5250 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11361 -3.9350 -1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11362 -5.0831 -0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11363 -4.8212 1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11364 -3.4112 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11365 -2.2631 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11366 -0.8530 1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11367 -1.3647 2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11368 -0.3414 -0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11369 0.5570 1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11370 1.7051 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11371 3.1152 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11372 4.2633 0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11373 5.6733 0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11374 6.8215 -0.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11375 1.4432 -0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11376 0.0332 -1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11377 2.5914 -1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11378 1 2 3 0
11379 2 3 1 0
11380 3 4 2 0
11381 4 5 1 0
11382 5 6 2 0
11383 6 7 1 0
11384 7 8 2 0
11385 8 9 1 0
11386 9 10 2 0
11387 9 11 2 0
11388 9 12 1 0
11389 12 13 1 0
11390 13 14 1 1
11391 14 15 1 0
11392 15 16 1 0
11393 16 17 1 0
11394 13 18 1 0
11395 18 19 2 0
11396 18 20 1 0
11397 8 3 1 0
11398 M END
11399 $$$$
11400
11401 RDKit 2D
11402
11403 19 19 0 0 0 0 0 0 0 0999 V2000
11404 -0.7112 -2.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11405 -1.8019 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11406 -2.8925 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11407 -4.3297 -1.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11408 -5.4204 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11409 -5.0739 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11410 -3.6367 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11411 -2.5460 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11412 -1.1089 0.9530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11413 -1.5385 2.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11414 -0.6793 -0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11415 0.3283 1.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11416 1.4189 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11417 2.8561 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11418 3.9467 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11419 3.6002 -1.7067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11420 5.3839 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11421 5.7304 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11422 6.4745 -0.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11423 1 2 3 0
11424 2 3 1 0
11425 3 4 2 0
11426 4 5 1 0
11427 5 6 2 0
11428 6 7 1 0
11429 7 8 2 0
11430 8 9 1 0
11431 9 10 2 0
11432 9 11 2 0
11433 9 12 1 0
11434 12 13 1 0
11435 13 14 1 0
11436 14 15 1 0
11437 15 16 1 1
11438 15 17 1 0
11439 17 18 2 0
11440 17 19 1 0
11441 8 3 1 0
11442 M END
11443 $$$$
11444
11445 RDKit 2D
11446
11447 19 19 0 0 0 0 0 0 0 0999 V2000
11448 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11449 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11450 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11451 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11452 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11453 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11454 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11455 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11456 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11457 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11458 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11459 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11460 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11461 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11462 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11463 6.0411 0.6587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11464 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11465 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11466 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11467 1 2 3 0
11468 2 3 1 0
11469 3 4 2 0
11470 4 5 1 0
11471 5 6 2 0
11472 6 7 1 0
11473 7 8 2 0
11474 8 9 1 0
11475 9 10 2 0
11476 9 11 2 0
11477 9 12 1 0
11478 12 13 1 0
11479 13 14 1 1
11480 14 15 1 0
11481 15 16 1 0
11482 13 17 1 0
11483 17 18 2 0
11484 17 19 1 0
11485 8 3 1 0
11486 M END
11487 $$$$
11488
11489 RDKit 2D
11490
11491 18 18 0 0 0 0 0 0 0 0999 V2000
11492 6.0141 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11493 4.5501 0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11494 3.5352 -0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11495 3.9844 -1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11496 2.0712 -0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11497 1.6221 1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11498 1.0564 -1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11499 -0.4076 -0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11500 -0.7343 -2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11501 -0.0810 0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11502 -1.8716 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11503 -2.8865 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11504 -4.3505 -1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11505 -4.7996 0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11506 -3.7848 1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11507 -2.3208 0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11508 -1.3059 1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11509 -0.2910 3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11510 1 2 1 0
11511 2 3 1 0
11512 3 4 1 6
11513 3 5 1 0
11514 5 6 2 0
11515 5 7 1 0
11516 7 8 1 0
11517 8 9 2 0
11518 8 10 2 0
11519 8 11 1 0
11520 11 12 2 0
11521 12 13 1 0
11522 13 14 2 0
11523 14 15 1 0
11524 15 16 2 0
11525 16 17 1 0
11526 17 18 3 0
11527 16 11 1 0
11528 M END
11529 $$$$
11530
11531 RDKit 2D
11532
11533 18 18 0 0 0 0 0 0 0 0999 V2000
11534 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11535 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11536 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11537 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11538 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11539 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11540 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11541 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11542 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11543 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11544 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11545 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11546 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11547 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11548 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11549 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11550 3.3443 1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11551 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11552 1 2 1 0
11553 3 2 1 6
11554 3 4 1 0
11555 4 5 1 0
11556 5 6 2 0
11557 5 7 2 0
11558 5 8 1 0
11559 8 9 2 0
11560 9 10 1 0
11561 10 11 2 0
11562 11 12 1 0
11563 12 13 2 0
11564 13 14 1 0
11565 14 15 3 0
11566 3 16 1 0
11567 16 17 1 0
11568 16 18 2 0
11569 13 8 1 0
11570 M END
11571 $$$$
11572
11573 RDKit 2D
11574
11575 18 18 0 0 0 0 0 0 0 0999 V2000
11576 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11577 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11578 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11579 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11580 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11581 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11582 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11583 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11584 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11585 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11586 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11587 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11588 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11589 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11590 3.7601 2.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11591 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11592 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11593 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11595 2 3 1 0
11596 3 4 2 0
11597 4 5 1 0
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11599 6 7 1 0
11600 7 8 2 0
11601 8 9 1 0
11602 9 10 2 0
11603 9 11 2 0
11604 9 12 1 0
11605 12 13 1 0
11606 13 14 1 0
11607 14 15 1 6
11608 14 16 1 0
11609 16 17 2 0
11610 16 18 1 0
11611 8 3 1 0
11612 M END
11613 $$$$
11614
11615 RDKit 2D
11616
11617 18 18 0 0 0 0 0 0 0 0999 V2000
11618 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11619 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11620 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11621 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11622 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11623 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11624 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11625 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11626 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11627 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11628 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11629 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11630 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11631 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11632 4.9451 0.4382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11633 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11634 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11635 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11636 1 2 3 0
11637 2 3 1 0
11638 3 4 2 0
11639 4 5 1 0
11640 5 6 2 0
11641 6 7 1 0
11642 7 8 2 0
11643 8 9 1 0
11644 9 10 2 0
11645 9 11 2 0
11646 9 12 1 0
11647 12 13 1 0
11648 13 14 1 1
11649 14 15 1 0
11650 13 16 1 0
11651 16 17 2 0
11652 16 18 1 0
11653 8 3 1 0
11654 M END
11655 $$$$
11656
11657 RDKit 2D
11658
11659 19 19 0 0 0 0 0 0 0 0999 V2000
11660 -1.1361 -2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11661 -0.9159 -0.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11662 -2.0907 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11663 -3.4858 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11664 -3.7060 -1.6847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11665 -4.6607 0.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11666 -4.4405 2.2153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11667 -6.0557 0.1804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11668 0.4792 -0.0312 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11669 -0.0720 1.3639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11670 1.0304 -1.4263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11671 1.8743 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11672 2.0945 2.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11673 3.4895 2.5549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11674 4.6644 1.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11675 4.4442 0.1386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11676 3.0491 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11677 2.8289 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11678 2.6087 -3.3801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11679 1 2 1 0
11680 2 3 1 0
11681 3 4 1 0
11682 4 5 1 6
11683 4 6 1 0
11684 6 7 2 0
11685 6 8 1 0
11686 2 9 1 0
11687 9 10 2 0
11688 9 11 2 0
11689 9 12 1 0
11690 12 13 2 0
11691 13 14 1 0
11692 14 15 2 0
11693 15 16 1 0
11694 16 17 2 0
11695 17 18 1 0
11696 18 19 3 0
11697 17 12 1 0
11698 M END
11699 $$$$
11700
11701 RDKit 2D
11702
11703 19 19 0 0 0 0 0 0 0 0999 V2000
11704 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11705 4.6248 -0.1648 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11706 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11707 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11708 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11709 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11710 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11711 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11712 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11713 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11714 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11715 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11716 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11717 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11718 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11719 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11720 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11721 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11722 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11723 1 2 1 0
11724 2 3 1 0
11725 4 3 1 6
11726 4 5 1 0
11727 5 6 1 0
11728 6 7 2 0
11729 6 8 2 0
11730 6 9 1 0
11731 9 10 2 0
11732 10 11 1 0
11733 11 12 2 0
11734 12 13 1 0
11735 13 14 2 0
11736 14 15 1 0
11737 15 16 3 0
11738 4 17 1 0
11739 17 18 2 0
11740 17 19 1 0
11741 14 9 1 0
11742 M END
11743 $$$$
11744
11745 RDKit 2D
11746
11747 18 18 0 0 0 0 0 0 0 0999 V2000
11748 -0.2910 -3.0966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11749 -1.3059 -1.9921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11750 -2.3208 -0.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11751 -3.7848 -1.2142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11752 -4.7996 -0.1097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11753 -4.3505 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11754 -2.8865 1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11755 -1.8716 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11756 -0.4076 0.8703 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11757 -0.7343 2.3343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11758 -0.0810 -0.5937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11759 1.0564 1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11760 2.0712 0.0924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11761 1.6221 -1.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11762 3.5352 0.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11763 3.9844 1.8503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11764 4.5501 -0.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11765 6.0141 -0.3588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11766 1 2 3 0
11767 2 3 1 0
11768 3 4 2 0
11769 4 5 1 0
11770 5 6 2 0
11771 6 7 1 0
11772 7 8 2 0
11773 8 9 1 0
11774 9 10 2 0
11775 9 11 2 0
11776 9 12 1 0
11777 12 13 1 0
11778 13 14 2 0
11779 13 15 1 0
11780 15 16 1 1
11781 15 17 1 0
11782 17 18 1 0
11783 8 3 1 0
11784 M END
11785 $$$$
11786
11787 RDKit 2D
11788
11789 18 18 0 0 0 0 0 0 0 0999 V2000
11790 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11791 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11792 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11793 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11794 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11795 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11796 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11797 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11798 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11799 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11800 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11801 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11802 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11803 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11804 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11805 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11806 3.3443 -1.6082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11807 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11808 1 2 3 0
11809 2 3 1 0
11810 3 4 2 0
11811 4 5 1 0
11812 5 6 2 0
11813 6 7 1 0
11814 7 8 2 0
11815 8 9 1 0
11816 9 10 2 0
11817 9 11 2 0
11818 9 12 1 0
11819 12 13 1 0
11820 13 14 1 1
11821 14 15 1 0
11822 13 16 1 0
11823 16 17 1 0
11824 16 18 2 0
11825 8 3 1 0
11826 M END
11827 $$$$
11828
11829 RDKit 2D
11830
11831 20 20 0 0 0 0 0 0 0 0999 V2000
11832 4.7198 2.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11833 3.3481 1.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11834 3.1879 0.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11835 1.8163 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11836 0.6047 0.7648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11837 1.6561 -1.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11838 2.8677 -2.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11839 4.2394 -1.8883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11840 0.2845 -2.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11841 -0.9271 -1.3337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11842 -1.8115 -2.5452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11843 -0.0427 -0.1221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11844 -2.1386 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11845 -3.5103 -1.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11846 -4.7219 -0.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11847 -4.5617 1.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11848 -3.1901 1.9266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11849 -1.9785 1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11850 -0.6068 1.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11851 0.7648 2.2562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11852 1 2 1 0
11853 2 3 1 0
11854 3 4 1 0
11855 4 5 2 0
11856 4 6 1 0
11857 6 7 1 6
11858 7 8 1 0
11859 6 9 1 0
11860 9 10 1 0
11861 10 11 2 0
11862 10 12 2 0
11863 10 13 1 0
11864 13 14 2 0
11865 14 15 1 0
11866 15 16 2 0
11867 16 17 1 0
11868 17 18 2 0
11869 18 19 1 0
11870 19 20 3 0
11871 18 13 1 0
11872 M END
11873 $$$$
11874
11875 RDKit 2D
11876
11877 19 19 0 0 0 0 0 0 0 0999 V2000
11878 3.2543 2.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11879 3.3107 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11880 2.0408 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11881 0.7145 1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11882 2.0971 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11883 3.4234 -1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11884 4.6934 -1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11885 0.8272 -1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11886 -0.4991 -1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11887 -1.1998 -2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11888 0.2015 0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11889 -1.8254 -0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11890 -3.0954 -1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11891 -4.4217 -0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11892 -4.4780 0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11893 -3.2081 1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11894 -1.8818 0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11895 -0.6118 1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11896 0.6581 2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11897 1 2 1 0
11898 2 3 1 0
11899 3 4 2 0
11900 3 5 1 0
11901 5 6 1 6
11902 6 7 1 0
11903 5 8 1 0
11904 8 9 1 0
11905 9 10 2 0
11906 9 11 2 0
11907 9 12 1 0
11908 12 13 2 0
11909 13 14 1 0
11910 14 15 2 0
11911 15 16 1 0
11912 16 17 2 0
11913 17 18 1 0
11914 18 19 3 0
11915 17 12 1 0
11916 M END
11917 $$$$
11918
11919 RDKit 2D
11920
11921 18 18 0 0 0 0 0 0 0 0999 V2000
11922 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11923 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11924 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11925 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11926 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11927 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11928 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11929 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11930 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11931 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11932 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11933 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11934 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11935 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11936 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11937 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11938 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11939 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11940 1 2 3 0
11941 2 3 1 0
11942 3 4 2 0
11943 4 5 1 0
11944 5 6 2 0
11945 6 7 1 0
11946 7 8 2 0
11947 8 9 1 0
11948 9 10 2 0
11949 9 11 2 0
11950 9 12 1 0
11951 12 13 1 0
11952 13 14 1 1
11953 14 15 1 0
11954 13 16 1 0
11955 16 17 2 0
11956 16 18 1 0
11957 8 3 1 0
11958 M END
11959 $$$$
11960
11961 RDKit 2D
11962
11963 17 17 0 0 0 0 0 0 0 0999 V2000
11964 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11965 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11966 4.3802 -1.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11967 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11968 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11969 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11970 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11971 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11972 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11973 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11974 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11975 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11976 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11977 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11978 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11979 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11980 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11981 2 1 1 6
11982 2 3 1 0
11983 2 4 1 0
11984 4 5 2 0
11985 4 6 1 0
11986 6 7 1 0
11987 7 8 2 0
11988 7 9 2 0
11989 7 10 1 0
11990 10 11 2 0
11991 11 12 1 0
11992 12 13 2 0
11993 13 14 1 0
11994 14 15 2 0
11995 15 16 1 0
11996 16 17 3 0
11997 15 10 1 0
11998 M END
11999 $$$$
12000
12001 RDKit 2D
12002
12003 17 17 0 0 0 0 0 0 0 0999 V2000
12004 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12005 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12006 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12007 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12008 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12009 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12010 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12011 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12012 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12013 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12014 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12015 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12016 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12017 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12018 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12019 3.6909 1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12020 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12021 2 1 1 6
12022 2 3 1 0
12023 3 4 1 0
12024 4 5 2 0
12025 4 6 2 0
12026 4 7 1 0
12027 7 8 2 0
12028 8 9 1 0
12029 9 10 2 0
12030 10 11 1 0
12031 11 12 2 0
12032 12 13 1 0
12033 13 14 3 0
12034 2 15 1 0
12035 15 16 1 0
12036 15 17 2 0
12037 12 7 1 0
12038 M END
12039 $$$$
12040
12041 RDKit 2D
12042
12043 19 19 0 0 0 0 0 0 0 0999 V2000
12044 5.1564 2.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12045 3.7334 1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12046 3.4325 0.0628 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12047 2.0094 -0.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12048 0.8872 0.5839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12049 1.7086 -1.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12050 2.8308 -2.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12051 0.2855 -2.3551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12052 -0.8367 -1.3598 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12053 -1.8320 -2.4820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12054 0.1586 -0.2376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12055 -1.9589 -0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12056 -3.3820 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12057 -4.5042 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12058 -4.2033 1.6261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12059 -2.7803 2.1003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12060 -1.6581 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12061 -0.2350 1.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12062 1.1881 2.0534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12063 1 2 1 0
12064 2 3 1 0
12065 3 4 1 0
12066 4 5 2 0
12067 4 6 1 0
12068 6 7 1 6
12069 6 8 1 0
12070 8 9 1 0
12071 9 10 2 0
12072 9 11 2 0
12073 9 12 1 0
12074 12 13 2 0
12075 13 14 1 0
12076 14 15 2 0
12077 15 16 1 0
12078 16 17 2 0
12079 17 18 1 0
12080 18 19 3 0
12081 17 12 1 0
12082 M END
12083 $$$$
12084
12085 RDKit 2D
12086
12087 18 18 0 0 0 0 0 0 0 0999 V2000
12088 3.7041 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12089 3.6429 0.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12090 2.3143 0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12091 1.0470 0.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12092 2.2530 -1.4265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12093 3.5204 -2.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12094 0.9244 -2.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12095 -0.3429 -1.3204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12096 -1.1453 -2.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12097 0.4595 -0.0531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12098 -1.6102 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12099 -2.9388 -1.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12100 -4.2061 -0.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12101 -4.1449 1.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12102 -2.8163 1.7832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12103 -1.5490 0.9807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12104 -0.2204 1.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12105 1.1082 2.3734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12106 1 2 1 0
12107 2 3 1 0
12108 3 4 2 0
12109 3 5 1 0
12110 5 6 1 6
12111 5 7 1 0
12112 7 8 1 0
12113 8 9 2 0
12114 8 10 2 0
12115 8 11 1 0
12116 11 12 2 0
12117 12 13 1 0
12118 13 14 2 0
12119 14 15 1 0
12120 15 16 2 0
12121 16 17 1 0
12122 17 18 3 0
12123 16 11 1 0
12124 M END
12125 $$$$
12126
12127 RDKit 2D
12128
12129 17 17 0 0 0 0 0 0 0 0999 V2000
12130 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12131 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12132 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12133 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12134 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12135 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12136 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12137 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12138 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12139 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12140 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12141 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12142 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12143 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12144 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12145 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12146 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12147 2 1 1 6
12148 2 3 1 0
12149 3 4 1 0
12150 4 5 2 0
12151 4 6 2 0
12152 4 7 1 0
12153 7 8 2 0
12154 8 9 1 0
12155 9 10 2 0
12156 10 11 1 0
12157 11 12 2 0
12158 12 13 1 0
12159 13 14 3 0
12160 2 15 1 0
12161 15 16 2 0
12162 15 17 1 0
12163 12 7 1 0
12164 M END
12165 $$$$
12166
12167 RDKit 2D
12168
12169 20 20 0 0 0 0 0 0 0 0999 V2000
12170 5.0177 2.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12171 3.8603 1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12172 4.1080 -0.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12173 5.5130 -0.6741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12174 2.9506 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12175 3.1982 -2.5824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12176 1.5455 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12177 1.2979 0.9016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12178 0.3881 -1.5319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12179 -1.0169 -1.0067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12180 -1.5421 -2.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12181 -0.4916 0.3983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12182 -2.4219 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12183 -3.5793 -1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12184 -4.9843 -0.9104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12185 -5.2320 0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12186 -4.0746 1.5232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12187 -2.6696 0.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12188 -1.5122 1.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12189 -0.3548 2.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12190 1 2 1 0
12191 2 3 1 0
12192 3 4 1 6
12193 3 5 1 0
12194 5 6 1 6
12195 5 7 1 0
12196 7 8 2 0
12197 7 9 1 0
12198 9 10 1 0
12199 10 11 2 0
12200 10 12 2 0
12201 10 13 1 0
12202 13 14 2 0
12203 14 15 1 0
12204 15 16 2 0
12205 16 17 1 0
12206 17 18 2 0
12207 18 19 1 0
12208 19 20 3 0
12209 18 13 1 0
12210 M END
12211 $$$$
12212
12213 RDKit 2D
12214
12215 20 20 0 0 0 0 0 0 0 0999 V2000
12216 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12217 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12218 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12219 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12220 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12221 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12222 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12223 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12224 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12225 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12226 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12227 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12228 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12229 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12230 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12231 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12232 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12233 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12234 2.3762 2.5147 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12235 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12236 1 2 1 0
12237 2 3 1 0
12238 3 4 1 1
12239 3 5 1 0
12240 5 6 1 6
12241 6 7 1 0
12242 7 8 2 0
12243 7 9 2 0
12244 7 10 1 0
12245 10 11 2 0
12246 11 12 1 0
12247 12 13 2 0
12248 13 14 1 0
12249 14 15 2 0
12250 15 16 1 0
12251 16 17 3 0
12252 5 18 1 0
12253 18 19 1 0
12254 18 20 2 0
12255 15 10 1 0
12256 M END
12257 $$$$
12258
12259 RDKit 2D
12260
12261 20 20 0 0 0 0 0 0 0 0999 V2000
12262 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12263 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12264 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12265 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12266 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12267 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12268 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12269 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12270 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12271 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12272 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12273 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12274 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12275 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12276 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12277 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12278 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12279 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12280 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12281 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12282 1 2 1 0
12283 2 3 1 0
12284 3 4 1 1
12285 3 5 1 0
12286 5 6 1 6
12287 6 7 1 0
12288 7 8 2 0
12289 7 9 2 0
12290 7 10 1 0
12291 10 11 2 0
12292 11 12 1 0
12293 12 13 2 0
12294 13 14 1 0
12295 14 15 2 0
12296 15 16 1 0
12297 16 17 3 0
12298 5 18 1 0
12299 18 19 2 0
12300 18 20 1 0
12301 15 10 1 0
12302 M END
12303 $$$$
12304
12305 RDKit 2D
12306
12307 19 19 0 0 0 0 0 0 0 0999 V2000
12308 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12309 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12310 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12311 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12312 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12313 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12314 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12315 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12316 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12317 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12318 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12319 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12320 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12321 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12322 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12323 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12324 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12325 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12326 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12327 2 1 1 1
12328 2 3 1 0
12329 2 4 1 0
12330 4 5 1 6
12331 5 6 1 0
12332 6 7 2 0
12333 6 8 2 0
12334 6 9 1 0
12335 9 10 2 0
12336 10 11 1 0
12337 11 12 2 0
12338 12 13 1 0
12339 13 14 2 0
12340 14 15 1 0
12341 15 16 3 0
12342 4 17 1 0
12343 17 18 2 0
12344 17 19 1 0
12345 14 9 1 0
12346 M END
12347 $$$$
12348
12349 RDKit 2D
12350
12351 13 13 0 0 0 0 0 0 0 0999 V2000
12352 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12353 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12354 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12355 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12356 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12357 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12358 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12359 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12360 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12361 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12362 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12363 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12364 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12365 1 2 3 0
12366 2 3 1 0
12367 3 4 2 0
12368 4 5 1 0
12369 5 6 2 0
12370 6 7 1 0
12371 7 8 2 0
12372 8 9 1 0
12373 9 10 2 0
12374 9 11 2 0
12375 9 12 1 0
12376 12 13 1 0
12377 8 3 1 0
12378 M END
12379 $$$$
12380
12381 RDKit 2D
12382
12383 17 17 0 0 0 0 0 0 0 0999 V2000
12384 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12385 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12386 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12387 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12388 2.3068 0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12389 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12390 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12391 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12392 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12393 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12394 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12395 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12396 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12397 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12398 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12399 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12400 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12401 1 2 1 0
12402 2 3 1 0
12403 2 4 1 0
12404 2 5 1 0
12405 5 6 1 0
12406 6 7 1 0
12407 7 8 2 0
12408 7 9 2 0
12409 7 10 1 0
12410 10 11 2 0
12411 11 12 1 0
12412 12 13 2 0
12413 13 14 1 0
12414 14 15 2 0
12415 15 16 1 0
12416 16 17 3 0
12417 15 10 1 0
12418 M END
12419 $$$$
12420
12421 RDKit 2D
12422
12423 15 15 0 0 0 0 0 0 0 0999 V2000
12424 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12425 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12426 2.8393 -0.2200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12427 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12428 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12429 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12430 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12431 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12432 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12433 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12434 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12435 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12436 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12437 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12438 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12439 1 2 1 0
12440 2 3 1 0
12441 3 4 1 0
12442 4 5 1 0
12443 5 6 2 0
12444 5 7 2 0
12445 5 8 1 0
12446 8 9 2 0
12447 9 10 1 0
12448 10 11 2 0
12449 11 12 1 0
12450 12 13 2 0
12451 13 14 1 0
12452 14 15 3 0
12453 13 8 1 0
12454 M END
12455 $$$$
12456
12457 RDKit 2D
12458
12459 16 16 0 0 0 0 0 0 0 0999 V2000
12460 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12461 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12462 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12463 2.4136 -0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12464 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12465 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12466 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12467 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12468 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12469 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12470 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12471 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12472 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12473 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12474 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12475 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12476 1 2 2 0
12477 2 3 1 0
12478 3 4 1 0
12479 4 5 1 0
12480 5 6 1 0
12481 6 7 2 0
12482 6 8 2 0
12483 6 9 1 0
12484 9 10 2 0
12485 10 11 1 0
12486 11 12 2 0
12487 12 13 1 0
12488 13 14 2 0
12489 14 15 1 0
12490 15 16 3 0
12491 14 9 1 0
12492 M END
12493 $$$$
12494
12495 RDKit 2D
12496
12497 16 16 0 0 0 0 0 0 0 0999 V2000
12498 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12499 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12500 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12501 2.4136 -0.2330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12502 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12503 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12504 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12505 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12506 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12507 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12508 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12509 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12510 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12511 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12512 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12513 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12514 1 2 2 0
12515 2 3 1 0
12516 3 4 1 0
12517 4 5 1 0
12518 5 6 1 0
12519 6 7 2 0
12520 6 8 2 0
12521 6 9 1 0
12522 9 10 2 0
12523 10 11 1 0
12524 11 12 2 0
12525 12 13 1 0
12526 13 14 2 0
12527 14 15 1 0
12528 15 16 3 0
12529 14 9 1 0
12530 M END
12531 $$$$
12532
12533 RDKit 2D
12534
12535 20 21 0 0 0 0 0 0 0 0999 V2000
12536 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12537 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12538 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12539 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12540 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12541 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12542 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12543 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12544 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12545 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12546 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12547 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12548 1.0539 0.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12549 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12550 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12551 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12552 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12553 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12554 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12555 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12556 1 2 3 0
12557 2 3 1 0
12558 3 4 2 0
12559 4 5 1 0
12560 5 6 2 0
12561 6 7 1 0
12562 7 8 2 0
12563 8 9 1 0
12564 9 10 2 0
12565 9 11 2 0
12566 9 12 1 0
12567 12 13 1 0
12568 13 14 1 0
12569 14 15 1 0
12570 15 16 2 0
12571 16 17 1 0
12572 17 18 2 0
12573 18 19 1 0
12574 19 20 2 0
12575 8 3 1 0
12576 20 15 1 0
12577 M END
12578 $$$$
12579
12580 RDKit 2D
12581
12582 14 14 0 0 0 0 0 0 0 0999 V2000
12583 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12584 3.2268 -0.0064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12585 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12586 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12587 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12588 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12589 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12590 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12591 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12592 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12593 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12594 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12595 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12596 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12597 1 2 1 0
12598 2 3 1 0
12599 3 4 1 0
12600 4 5 2 0
12601 4 6 2 0
12602 4 7 1 0
12603 7 8 2 0
12604 8 9 1 0
12605 9 10 2 0
12606 10 11 1 0
12607 11 12 2 0
12608 12 13 1 0
12609 13 14 3 0
12610 12 7 1 0
12611 M END
12612 $$$$
12613
12614 RDKit 2D
12615
12616 19 20 0 0 0 0 0 0 0 0999 V2000
12617 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12618 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12619 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12620 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12621 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12622 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12623 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12624 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12625 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12626 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12627 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12628 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12629 1.5091 -0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12630 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12631 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12632 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12633 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12634 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12635 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12636 1 2 3 0
12637 2 3 1 0
12638 3 4 2 0
12639 4 5 1 0
12640 5 6 2 0
12641 6 7 1 0
12642 7 8 2 0
12643 8 9 1 0
12644 9 10 2 0
12645 9 11 2 0
12646 9 12 1 0
12647 12 13 1 0
12648 13 14 1 0
12649 14 15 2 0
12650 15 16 1 0
12651 16 17 2 0
12652 17 18 1 0
12653 18 19 2 0
12654 8 3 1 0
12655 19 14 1 0
12656 M END
12657 $$$$
12658
12659 RDKit 2D
12660
12661 13 13 0 0 0 0 0 0 0 0999 V2000
12662 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12663 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12664 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12665 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12666 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12667 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12668 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12669 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12670 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12671 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12672 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12673 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12674 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12675 1 2 3 0
12676 2 3 1 0
12677 3 4 2 0
12678 4 5 1 0
12679 5 6 2 0
12680 6 7 1 0
12681 7 8 2 0
12682 8 9 1 0
12683 9 10 2 0
12684 9 11 2 0
12685 9 12 1 0
12686 12 13 1 0
12687 8 3 1 0
12688 M END
12689 $$$$
12690
12691 RDKit 2D
12692
12693 19 20 0 0 0 0 0 0 0 0999 V2000
12694 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12695 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12696 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12697 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12698 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12699 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12700 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12701 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12702 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12703 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12704 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12705 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12706 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12707 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12708 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12709 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12710 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12711 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12712 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12713 1 2 3 0
12714 2 3 1 0
12715 3 4 2 0
12716 4 5 1 0
12717 5 6 2 0
12718 6 7 1 0
12719 7 8 2 0
12720 8 9 1 0
12721 9 10 2 0
12722 9 11 2 0
12723 9 12 1 0
12724 12 13 2 3
12725 13 14 1 0
12726 13 15 1 0
12727 15 16 1 0
12728 16 17 2 0
12729 17 18 1 0
12730 18 19 2 0
12731 8 3 1 0
12732 19 15 1 0
12733 M END
12734 $$$$
12735
12736 RDKit 2D
12737
12738 19 20 0 0 0 0 0 0 0 0999 V2000
12739 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12740 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12741 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12742 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12743 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12744 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12745 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12746 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12747 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12748 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12749 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12750 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12751 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12752 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12753 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12754 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12755 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12756 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12757 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12758 1 2 3 0
12759 2 3 1 0
12760 3 4 2 0
12761 4 5 1 0
12762 5 6 2 0
12763 6 7 1 0
12764 7 8 2 0
12765 8 9 1 0
12766 9 10 2 0
12767 9 11 2 0
12768 9 12 1 0
12769 12 13 1 0
12770 13 14 2 0
12771 13 15 1 0
12772 15 16 1 0
12773 16 17 2 0
12774 17 18 1 0
12775 18 19 2 0
12776 8 3 1 0
12777 19 15 1 0
12778 M END
12779 $$$$
12780
12781 RDKit 2D
12782
12783 19 20 0 0 0 0 0 0 0 0999 V2000
12784 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12785 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12786 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12787 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12788 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12789 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12790 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12791 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12792 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12793 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12794 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12795 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12796 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12797 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12798 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12799 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12800 5.4186 1.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12801 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12802 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12803 1 2 3 0
12804 2 3 1 0
12805 3 4 2 0
12806 4 5 1 0
12807 5 6 2 0
12808 6 7 1 0
12809 7 8 2 0
12810 8 9 1 0
12811 9 10 2 0
12812 9 11 2 0
12813 9 12 1 0
12814 12 13 2 3
12815 13 14 1 0
12816 13 15 1 0
12817 15 16 1 0
12818 16 17 2 0
12819 17 18 1 0
12820 18 19 2 0
12821 8 3 1 0
12822 19 15 1 0
12823 M END
12824 $$$$
12825
12826 RDKit 2D
12827
12828 19 20 0 0 0 0 0 0 0 0999 V2000
12829 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12830 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12831 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12832 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12833 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12834 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12835 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12836 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12837 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12838 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12839 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12840 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12841 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12842 1.2030 -1.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12843 3.2424 0.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12844 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12845 5.4186 1.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12846 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12847 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12848 1 2 3 0
12849 2 3 1 0
12850 3 4 2 0
12851 4 5 1 0
12852 5 6 2 0
12853 6 7 1 0
12854 7 8 2 0
12855 8 9 1 0
12856 9 10 2 0
12857 9 11 2 0
12858 9 12 1 0
12859 12 13 1 0
12860 13 14 2 0
12861 13 15 1 0
12862 15 16 1 0
12863 16 17 2 0
12864 17 18 1 0
12865 18 19 2 0
12866 8 3 1 0
12867 19 15 1 0
12868 M END
12869 $$$$
12870
12871 RDKit 2D
12872
12873 17 18 0 0 0 0 0 0 0 0999 V2000
12874 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12875 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12876 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12877 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12878 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12879 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12880 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12881 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12882 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12883 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12884 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12885 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12886 2.3913 0.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12887 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12888 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12889 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12890 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12891 1 2 3 0
12892 2 3 1 0
12893 3 4 2 0
12894 4 5 1 0
12895 5 6 2 0
12896 6 7 1 0
12897 7 8 2 0
12898 8 9 1 0
12899 9 10 2 0
12900 9 11 2 0
12901 9 12 1 0
12902 12 13 1 0
12903 13 14 1 0
12904 14 15 1 0
12905 15 16 1 0
12906 16 17 1 0
12907 8 3 1 0
12908 17 13 1 0
12909 M END
12910 $$$$
12911
12912 RDKit 2D
12913
12914 20 22 0 0 0 0 0 0 0 0999 V2000
12915 3.9204 3.1523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12916 3.7194 1.6658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12917 3.5184 0.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12918 4.7052 -0.7380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12919 4.5042 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12920 3.1164 -2.7936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12921 1.9296 -1.8763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12922 2.1306 -0.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12923 0.9437 0.5275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12924 0.0264 -0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12925 1.8610 1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12926 -0.2431 1.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12927 -1.6309 0.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12928 -1.9862 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12929 -3.4820 -0.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12930 -4.6260 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12931 -5.9022 -0.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12932 -5.5469 0.5812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12933 -4.0511 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12934 -2.9071 1.6638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12935 1 2 3 0
12936 2 3 1 0
12937 3 4 2 0
12938 4 5 1 0
12939 5 6 2 0
12940 6 7 1 0
12941 7 8 2 0
12942 8 9 1 0
12943 9 10 2 0
12944 9 11 2 0
12945 9 12 1 0
12946 12 13 1 0
12947 13 14 1 0
12948 14 15 1 0
12949 15 16 1 0
12950 16 17 1 0
12951 17 18 1 0
12952 18 19 1 0
12953 19 20 1 0
12954 8 3 1 0
12955 20 13 1 0
12956 19 15 1 0
12957 M END
12958 $$$$
12959
12960 RDKit 2D
12961
12962 20 21 0 0 0 0 0 0 0 0999 V2000
12963 -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12964 -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12965 -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12966 -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12967 -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12968 -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12969 -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12970 -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12971 -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12972 -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12973 -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12974 0.5639 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12975 1.5558 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12976 1.0772 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12977 3.0262 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12978 3.6507 1.7108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12979 5.1408 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12980 5.4371 0.0678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12981 4.1302 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12982 3.9577 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12983 1 2 3 0
12984 2 3 1 0
12985 3 4 2 0
12986 4 5 1 0
12987 5 6 2 0
12988 6 7 1 0
12989 7 8 2 0
12990 8 9 1 0
12991 9 10 2 0
12992 9 11 2 0
12993 9 12 1 0
12994 12 13 1 0
12995 13 14 2 0
12996 13 15 1 0
12997 15 16 1 0
12998 16 17 1 0
12999 17 18 2 0
13000 18 19 1 0
13001 19 20 1 0
13002 8 3 1 0
13003 19 15 2 0
13004 M END
13005 $$$$
13006
13007 RDKit 2D
13008
13009 20 21 0 0 0 0 0 0 0 0999 V2000
13010 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13011 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13012 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13013 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13014 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13015 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13016 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13017 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13018 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13019 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13020 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13021 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13022 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13023 1.3219 -1.5825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13024 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13025 3.7477 -1.5041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13026 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13027 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13028 5.5765 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13029 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13030 1 2 3 0
13031 2 3 1 0
13032 3 4 2 0
13033 4 5 1 0
13034 5 6 2 0
13035 6 7 1 0
13036 7 8 2 0
13037 8 9 1 0
13038 9 10 2 0
13039 9 11 2 0
13040 9 12 1 0
13041 12 13 1 0
13042 13 14 1 0
13043 14 15 2 0
13044 15 16 1 0
13045 16 17 1 0
13046 17 18 1 0
13047 18 19 1 0
13048 18 20 2 0
13049 8 3 1 0
13050 17 13 2 0
13051 M END
13052 $$$$
13053
13054 RDKit 2D
13055
13056 20 21 0 0 0 0 0 0 0 0999 V2000
13057 -0.4337 -3.1385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13058 -1.3884 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13059 -2.3430 -0.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13060 -3.8223 -1.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13061 -4.7770 0.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13062 -4.2523 1.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13063 -2.7729 1.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13064 -1.8183 0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13065 -0.3390 0.8290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13066 -0.5872 2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13067 -0.0908 -0.6503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13068 1.1403 1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13069 1.8090 2.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13070 3.2926 2.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13071 3.5409 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13072 4.8836 0.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13073 2.2107 0.0264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13074 1.9896 -1.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13075 3.1639 -2.3905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13076 0.5942 -2.0076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13077 1 2 3 0
13078 2 3 1 0
13079 3 4 2 0
13080 4 5 1 0
13081 5 6 2 0
13082 6 7 1 0
13083 7 8 2 0
13084 8 9 1 0
13085 9 10 2 0
13086 9 11 2 0
13087 9 12 1 0
13088 12 13 1 0
13089 13 14 2 0
13090 14 15 1 0
13091 15 16 1 0
13092 15 17 2 0
13093 17 18 1 0
13094 18 19 1 0
13095 18 20 2 0
13096 8 3 1 0
13097 17 12 1 0
13098 M END
13099 $$$$
13100
13101 RDKit 2D
13102
13103 20 21 0 0 0 0 0 0 0 0999 V2000
13104 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13105 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13106 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13107 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13108 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13109 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13110 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13111 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13112 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13113 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13114 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13115 -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13116 -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13117 -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13118 -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13119 -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13120 -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13121 -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13122 -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13123 -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13124 1 2 3 0
13125 2 3 1 0
13126 3 4 2 0
13127 4 5 1 0
13128 5 6 2 0
13129 6 7 1 0
13130 7 8 2 0
13131 8 9 1 0
13132 9 10 2 0
13133 9 11 2 0
13134 9 12 1 0
13135 12 13 1 0
13136 13 14 1 0
13137 14 15 1 0
13138 15 16 1 0
13139 16 17 1 0
13140 17 18 1 0
13141 17 19 1 0
13142 19 20 2 0
13143 8 3 1 0
13144 19 12 1 0
13145 M END
13146 $$$$
13147
13148 RDKit 2D
13149
13150 20 21 0 0 0 0 0 0 0 0999 V2000
13151 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13152 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13153 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13154 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13155 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13156 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13157 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13158 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13159 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13160 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13161 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13162 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13163 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13164 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13165 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13166 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13167 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13168 -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13169 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13170 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13171 1 2 3 0
13172 2 3 1 0
13173 3 4 2 0
13174 4 5 1 0
13175 5 6 2 0
13176 6 7 1 0
13177 7 8 2 0
13178 8 9 1 0
13179 9 10 2 0
13180 9 11 2 0
13181 9 12 1 0
13182 12 13 1 0
13183 13 14 1 0
13184 14 15 1 0
13185 15 16 1 0
13186 16 17 1 0
13187 17 18 1 0
13188 18 19 1 0
13189 19 20 2 0
13190 8 3 1 0
13191 19 13 1 0
13192 M END
13193 $$$$
13194
13195 RDKit 2D
13196
13197 20 21 0 0 0 0 0 0 0 0999 V2000
13198 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13199 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13200 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13201 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13202 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13203 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13204 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13205 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13206 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13207 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13208 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13209 -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13210 -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13211 -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13212 -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13213 -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13214 -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13215 -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13216 -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13217 -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13218 1 2 3 0
13219 2 3 1 0
13220 3 4 2 0
13221 4 5 1 0
13222 5 6 2 0
13223 6 7 1 0
13224 7 8 2 0
13225 8 9 1 0
13226 9 10 2 0
13227 9 11 2 0
13228 9 12 1 0
13229 12 13 1 0
13230 13 14 1 0
13231 14 15 1 0
13232 15 16 1 0
13233 16 17 1 0
13234 17 18 1 6
13235 17 19 1 0
13236 19 20 2 0
13237 8 3 1 0
13238 19 12 1 0
13239 M END
13240 $$$$
13241
13242 RDKit 2D
13243
13244 20 21 0 0 0 0 0 0 0 0999 V2000
13245 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13246 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13247 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13248 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13249 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13250 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13251 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13252 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13253 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13254 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13255 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13256 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13257 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13258 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13259 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13260 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13261 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13262 -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13263 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13264 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13265 1 2 3 0
13266 2 3 1 0
13267 3 4 2 0
13268 4 5 1 0
13269 5 6 2 0
13270 6 7 1 0
13271 7 8 2 0
13272 8 9 1 0
13273 9 10 2 0
13274 9 11 2 0
13275 9 12 1 0
13276 13 12 1 1
13277 13 14 1 0
13278 14 15 1 0
13279 15 16 1 0
13280 16 17 1 0
13281 17 18 1 0
13282 18 19 1 0
13283 19 20 2 0
13284 8 3 1 0
13285 19 13 1 0
13286 M END
13287 $$$$
13288
13289 RDKit 2D
13290
13291 18 19 0 0 0 0 0 0 0 0999 V2000
13292 -1.1722 -3.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13293 -1.7503 -2.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13294 -2.3284 -0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13295 -3.8161 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13296 -4.3943 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13297 -3.4847 1.9763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13298 -1.9969 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13299 -1.4188 0.4008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13300 0.0690 0.2094 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13301 0.2603 1.6972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13302 -0.1224 -1.2783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13303 1.5567 0.0180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13304 2.1348 -1.3661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13305 3.6226 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13306 4.5322 -0.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13307 3.9540 1.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13308 2.4663 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13309 1.8882 2.5949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13310 1 2 3 0
13311 2 3 1 0
13312 3 4 2 0
13313 4 5 1 0
13314 5 6 2 0
13315 6 7 1 0
13316 7 8 2 0
13317 8 9 1 0
13318 9 10 2 0
13319 9 11 2 0
13320 9 12 1 0
13321 12 13 1 0
13322 13 14 1 0
13323 14 15 1 0
13324 15 16 1 0
13325 16 17 2 0
13326 17 18 1 0
13327 8 3 1 0
13328 17 12 1 0
13329 M END
13330 $$$$
13331
13332 RDKit 2D
13333
13334 18 19 0 0 0 0 0 0 0 0999 V2000
13335 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13336 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13337 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13338 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13339 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13340 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13341 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13342 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13343 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13344 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13345 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13346 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13347 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13348 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13349 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13350 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13351 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13352 3.4912 1.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13353 1 2 3 0
13354 2 3 1 0
13355 3 4 2 0
13356 4 5 1 0
13357 5 6 2 0
13358 6 7 1 0
13359 7 8 2 0
13360 8 9 1 0
13361 9 10 2 0
13362 9 11 2 0
13363 9 12 1 0
13364 12 13 1 0
13365 13 14 2 0
13366 14 15 1 0
13367 15 16 1 0
13368 16 17 1 0
13369 17 18 1 0
13370 8 3 1 0
13371 18 13 1 0
13372 M END
13373 $$$$
13374
13375 RDKit 2D
13376
13377 19 20 0 0 0 0 0 0 0 0999 V2000
13378 -1.7860 -3.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13379 -2.2239 -2.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13380 -2.6618 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13381 -4.1232 -0.3093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13382 -4.5611 1.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13383 -3.5376 2.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13384 -2.0762 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13385 -1.6383 0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13386 -0.1769 0.1111 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13387 0.1612 1.5725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13388 -0.5150 -1.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13389 1.2845 -0.2270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13390 1.7224 -1.6617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13391 3.1838 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13392 4.2073 -0.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13393 3.7694 0.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13394 4.7929 1.6280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13395 2.3080 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13396 1.8701 2.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13397 1 2 3 0
13398 2 3 1 0
13399 3 4 2 0
13400 4 5 1 0
13401 5 6 2 0
13402 6 7 1 0
13403 7 8 2 0
13404 8 9 1 0
13405 9 10 2 0
13406 9 11 2 0
13407 9 12 1 0
13408 12 13 1 0
13409 13 14 1 0
13410 14 15 1 0
13411 15 16 1 0
13412 16 17 1 1
13413 16 18 1 0
13414 18 19 2 0
13415 8 3 1 0
13416 18 12 1 0
13417 M END
13418 $$$$
13419
13420 RDKit 2D
13421
13422 19 20 0 0 0 0 0 0 0 0999 V2000
13423 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13424 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13425 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13426 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13427 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13428 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13429 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13430 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13431 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13432 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13433 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13434 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13435 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13436 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13437 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13438 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13439 4.5357 0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13440 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13441 3.6912 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13442 1 2 3 0
13443 2 3 1 0
13444 3 4 2 0
13445 4 5 1 0
13446 5 6 2 0
13447 6 7 1 0
13448 7 8 2 0
13449 8 9 1 0
13450 9 10 2 0
13451 9 11 2 0
13452 9 12 1 0
13453 13 12 1 6
13454 13 14 1 0
13455 14 15 1 0
13456 15 16 1 0
13457 16 17 1 0
13458 17 18 1 0
13459 18 19 2 0
13460 8 3 1 0
13461 18 13 1 0
13462 M END
13463 $$$$
13464
13465 RDKit 2D
13466
13467 19 20 0 0 0 0 0 0 0 0999 V2000
13468 -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13469 -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13470 -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13471 -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13472 -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13473 -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13474 -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13475 -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13476 -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13477 -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13478 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13479 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13480 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13481 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13482 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13483 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13484 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13485 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13486 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13487 1 2 3 0
13488 2 3 1 0
13489 3 4 2 0
13490 4 5 1 0
13491 5 6 2 0
13492 6 7 1 0
13493 7 8 2 0
13494 8 9 1 0
13495 9 10 2 0
13496 9 11 2 0
13497 9 12 1 0
13498 12 13 1 0
13499 13 14 1 0
13500 14 15 1 0
13501 15 16 1 0
13502 16 17 1 1
13503 17 18 1 0
13504 17 19 2 0
13505 8 3 1 0
13506 16 12 1 0
13507 M END
13508 $$$$
13509
13510 RDKit 2D
13511
13512 19 20 0 0 0 0 0 0 0 0999 V2000
13513 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13514 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13515 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13516 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13517 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13518 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13519 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13520 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13521 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13522 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13523 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13524 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13525 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13526 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13527 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13528 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13529 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13530 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13531 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13532 1 2 3 0
13533 2 3 1 0
13534 3 4 2 0
13535 4 5 1 0
13536 5 6 2 0
13537 6 7 1 0
13538 7 8 2 0
13539 8 9 1 0
13540 9 10 2 0
13541 9 11 2 0
13542 9 12 1 0
13543 12 13 1 0
13544 13 14 2 0
13545 15 13 1 6
13546 15 16 1 0
13547 16 17 1 0
13548 17 18 1 0
13549 18 19 1 0
13550 8 3 1 0
13551 19 15 1 0
13552 M END
13553 $$$$
13554
13555 RDKit 2D
13556
13557 20 20 0 0 0 0 0 0 0 0999 V2000
13558 5.2792 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13559 4.2782 0.1706 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
13560 3.2771 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13561 5.3953 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13562 3.1611 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13563 1.7356 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13564 1.4272 1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13565 0.6185 -1.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13566 0.9268 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13567 -0.8070 -0.8976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13568 -1.2739 -2.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13569 -0.3401 0.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13570 -2.2325 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13571 -3.3496 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13572 -4.7751 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13573 -5.0834 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13574 -3.9663 1.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13575 -2.5408 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13576 -1.4237 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13577 -0.3066 3.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13578 1 2 1 0
13579 2 3 1 0
13580 2 4 1 0
13581 2 5 1 0
13582 5 6 1 0
13583 6 7 2 0
13584 6 8 1 0
13585 8 9 1 0
13586 8 10 1 0
13587 10 11 2 0
13588 10 12 2 0
13589 10 13 1 0
13590 13 14 2 0
13591 14 15 1 0
13592 15 16 2 0
13593 16 17 1 0
13594 17 18 2 0
13595 18 19 1 0
13596 19 20 3 0
13597 18 13 1 0
13598 M CHG 1 2 1
13599 M END
13600 $$$$
13601
13602 RDKit 2D
13603
13604 20 20 0 0 0 0 0 0 0 0999 V2000
13605 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13606 5.1255 0.3063 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
13607 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13608 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13609 3.6669 0.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13610 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13611 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13612 1.1759 -0.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13613 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13614 -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13615 -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13616 -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13617 -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13618 -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13619 -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13620 -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13621 -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13622 -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13623 -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13624 -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13625 1 2 1 0
13626 2 3 1 0
13627 2 4 1 0
13628 2 5 1 0
13629 5 6 1 0
13630 6 7 2 0
13631 6 8 1 0
13632 8 9 1 0
13633 9 10 1 0
13634 10 11 2 0
13635 10 12 2 0
13636 10 13 1 0
13637 13 14 2 0
13638 14 15 1 0
13639 15 16 2 0
13640 16 17 1 0
13641 17 18 2 0
13642 18 19 1 0
13643 19 20 3 0
13644 18 13 1 0
13645 M CHG 1 2 1
13646 M END
13647 $$$$
13648
13649 RDKit 2D
13650
13651 21 22 0 0 0 0 0 0 0 0999 V2000
13652 -5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13653 -4.8344 -1.1023 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
13654 -5.6626 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13655 -4.9935 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13656 -3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13657 -2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13658 -1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13659 -0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13660 -0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13661 1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13662 1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13663 1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13664 2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13665 3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13666 4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13667 5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13668 4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13669 3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13670 2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13671 1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13672 -3.3372 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13673 1 2 1 0
13674 2 3 2 0
13675 3 4 1 0
13676 4 5 2 0
13677 5 6 1 0
13678 6 7 1 0
13679 7 8 2 0
13680 7 9 1 0
13681 9 10 1 0
13682 10 11 2 0
13683 10 12 2 0
13684 10 13 1 0
13685 13 14 2 0
13686 14 15 1 0
13687 15 16 2 0
13688 16 17 1 0
13689 17 18 2 0
13690 18 19 1 0
13691 19 20 3 0
13692 6 21 2 0
13693 21 2 1 0
13694 18 13 1 0
13695 M CHG 1 2 1
13696 M END
13697 $$$$
13698
13699 RDKit 2D
13700
13701 20 20 0 0 0 0 0 0 0 0999 V2000
13702 -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13703 -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13704 -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13705 -4.9711 -1.2768 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13706 -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13707 -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13708 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13709 -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13710 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13711 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13712 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13713 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13714 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13715 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13716 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13717 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13718 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13719 -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13720 -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13721 -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13722 1 2 1 0
13723 2 3 1 0
13724 2 4 1 0
13725 2 5 1 0
13726 5 6 1 0
13727 6 7 1 0
13728 7 8 2 0
13729 7 9 2 0
13730 7 10 1 0
13731 10 11 2 0
13732 11 12 1 0
13733 12 13 2 0
13734 13 14 1 0
13735 14 15 2 0
13736 15 16 1 0
13737 16 17 3 0
13738 5 18 1 0
13739 18 19 2 0
13740 18 20 1 0
13741 15 10 1 0
13742 M END
13743 $$$$
13744
13745 RDKit 2D
13746
13747 18 18 0 0 0 0 0 0 0 0999 V2000
13748 -0.2593 -3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13749 -1.2362 -1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13750 -2.2132 -0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13751 -3.6874 -1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13752 -4.6644 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13753 -4.1672 1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13754 -2.6930 1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13755 -1.7160 0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13756 -0.2418 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13757 -0.5188 2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13758 0.0352 -0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13759 1.2324 1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13760 2.2094 -0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13761 1.7122 -1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13762 3.6836 0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13763 5.1578 0.5286 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13764 3.9606 -1.2226 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13765 3.4066 1.7258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13766 1 2 3 0
13767 2 3 1 0
13768 3 4 2 0
13769 4 5 1 0
13770 5 6 2 0
13771 6 7 1 0
13772 7 8 2 0
13773 8 9 1 0
13774 9 10 2 0
13775 9 11 2 0
13776 9 12 1 0
13777 12 13 1 0
13778 13 14 2 0
13779 13 15 1 0
13780 15 16 1 0
13781 15 17 1 0
13782 15 18 1 0
13783 8 3 1 0
13784 M END
13785 $$$$
13786
13787 RDKit 2D
13788
13789 22 22 0 0 0 0 0 0 0 0999 V2000
13790 5.9785 1.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13791 4.9981 0.7288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13792 3.5247 1.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13793 3.0317 2.4268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13794 2.5444 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13795 1.0710 0.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13796 0.0907 -0.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13797 -1.3827 -0.6978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13798 -1.6640 -2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13799 -1.1013 0.7756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13800 -2.8561 -0.4164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13801 -3.8364 -1.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13802 -5.3098 -1.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13803 -5.8028 0.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13804 -4.8225 1.2816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13805 -3.3491 1.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13806 -2.3688 2.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13807 -1.3884 3.2708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13808 3.0374 -1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13809 3.5305 -2.9585 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13810 4.4541 -1.0488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13811 1.6208 -2.0349 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13812 1 2 1 0
13813 2 3 1 0
13814 3 4 2 0
13815 3 5 1 0
13816 5 6 1 0
13817 6 7 1 0
13818 7 8 1 0
13819 8 9 2 0
13820 8 10 2 0
13821 8 11 1 0
13822 11 12 2 0
13823 12 13 1 0
13824 13 14 2 0
13825 14 15 1 0
13826 15 16 2 0
13827 16 17 1 0
13828 17 18 3 0
13829 5 19 1 0
13830 19 20 1 0
13831 19 21 1 0
13832 19 22 1 0
13833 16 11 1 0
13834 M END
13835 $$$$
13836
13837 RDKit 2D
13838
13839 20 20 0 0 0 0 0 0 0 0999 V2000
13840 -0.2263 -2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13841 -1.2711 -1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13842 -2.3159 -0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13843 -3.7704 -1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13844 -4.8152 -0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13845 -4.4055 1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13846 -2.9510 1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13847 -1.9062 0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13848 -0.4517 1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13849 -0.8184 2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13850 -0.0851 -0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13851 1.0028 1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13852 2.0476 0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13853 1.6379 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13854 0.1834 -1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13855 2.6827 -2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13856 3.5020 0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13857 4.9565 1.0486 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13858 3.8687 -0.7726 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13859 3.1354 2.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13860 1 2 3 0
13861 2 3 1 0
13862 3 4 2 0
13863 4 5 1 0
13864 5 6 2 0
13865 6 7 1 0
13866 7 8 2 0
13867 8 9 1 0
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13869 9 11 2 0
13870 9 12 1 0
13871 12 13 1 0
13872 13 14 1 0
13873 14 15 2 0
13874 14 16 1 0
13875 13 17 1 0
13876 17 18 1 0
13877 17 19 1 0
13878 17 20 1 0
13879 8 3 1 0
13880 M END
13881 $$$$
13882
13883 RDKit 2D
13884
13885 22 22 0 0 0 0 0 0 0 0999 V2000
13886 3.8293 3.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13887 2.5587 2.7210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13888 2.6139 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13889 3.9397 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13890 1.3434 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13891 1.3986 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13892 0.1280 -1.8716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13893 -1.1977 -1.1699 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13894 -1.8994 -2.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13895 -0.4961 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13896 -2.5235 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13897 -3.7941 -1.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13898 -5.1198 -0.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13899 -5.1750 0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13900 -3.9045 1.7325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13901 -2.5787 1.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13902 -1.3082 1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13903 -0.0376 2.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13904 2.7243 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13905 4.0501 -2.4776 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13906 2.0226 -3.1017 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13907 3.4260 -0.4502 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13908 1 2 1 0
13909 2 3 1 0
13910 3 4 2 0
13911 3 5 1 0
13912 5 6 1 0
13913 6 7 1 0
13914 7 8 1 0
13915 8 9 2 0
13916 8 10 2 0
13917 8 11 1 0
13918 11 12 2 0
13919 12 13 1 0
13920 13 14 2 0
13921 14 15 1 0
13922 15 16 2 0
13923 16 17 1 0
13924 17 18 3 0
13925 6 19 1 0
13926 19 20 1 0
13927 19 21 1 0
13928 19 22 1 0
13929 16 11 1 0
13930 M END
13931 $$$$
13932
13933 RDKit 2D
13934
13935 19 19 0 0 0 0 0 0 0 0999 V2000
13936 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13937 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13938 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13939 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13940 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13941 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13942 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13943 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13944 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13945 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13946 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13947 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13948 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13949 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13950 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13951 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13952 4.9687 -0.9572 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13953 3.1503 -2.0497 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13954 3.8762 0.8612 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13955 1 2 1 0
13956 2 3 1 0
13957 3 4 1 0
13958 4 5 1 0
13959 5 6 2 0
13960 5 7 2 0
13961 5 8 1 0
13962 8 9 2 0
13963 9 10 1 0
13964 10 11 2 0
13965 11 12 1 0
13966 12 13 2 0
13967 13 14 1 0
13968 14 15 3 0
13969 3 16 1 0
13970 16 17 1 0
13971 16 18 1 0
13972 16 19 1 0
13973 13 8 1 0
13974 M END
13975 $$$$
13976
13977 RDKit 2D
13978
13979 17 17 0 0 0 0 0 0 0 0999 V2000
13980 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13981 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13982 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13983 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13984 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13985 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13986 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13987 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13988 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13989 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13990 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13991 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13992 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13993 3.7872 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13994 5.2675 0.3190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13995 4.0291 -1.4033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13996 3.5452 1.5574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
13997 1 2 3 0
13998 2 3 1 0
13999 3 4 2 0
14000 4 5 1 0
14001 5 6 2 0
14002 6 7 1 0
14003 7 8 2 0
14004 8 9 1 0
14005 9 10 2 0
14006 9 11 2 0
14007 9 12 1 0
14008 12 13 1 0
14009 13 14 1 0
14010 14 15 1 0
14011 14 16 1 0
14012 14 17 1 0
14013 8 3 1 0
14014 M END
14015 $$$$
14016
14017 RDKit 2D
14018
14019 17 17 0 0 0 0 0 0 0 0999 V2000
14020 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14021 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14022 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14023 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14024 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14025 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14026 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14027 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14028 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14029 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14030 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14031 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14032 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14033 3.7872 0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14034 5.2675 0.3190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14035 4.0291 -1.4033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14036 3.5452 1.5574 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14037 1 2 3 0
14038 2 3 1 0
14039 3 4 2 0
14040 4 5 1 0
14041 5 6 2 0
14042 6 7 1 0
14043 7 8 2 0
14044 8 9 1 0
14045 9 10 2 0
14046 9 11 2 0
14047 9 12 1 0
14048 12 13 1 0
14049 13 14 1 0
14050 14 15 1 0
14051 14 16 1 0
14052 14 17 1 0
14053 8 3 1 0
14054 M END
14055 $$$$
14056
14057 RDKit 2D
14058
14059 18 18 0 0 0 0 0 0 0 0999 V2000
14060 -0.4715 -3.3302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14061 -1.3747 -2.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14062 -2.2778 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14063 -3.7666 -1.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14064 -4.6697 0.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14065 -4.0841 1.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14066 -2.5954 1.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14067 -1.6922 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14068 -0.2034 0.6294 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14069 -0.3868 2.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14070 -0.0201 -0.8594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14071 1.2853 0.8127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14072 1.8709 2.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14073 2.1885 -0.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14074 3.6772 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14075 5.1660 -0.0183 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14076 3.8605 -1.6904 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14077 3.4939 1.2872 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14078 1 2 3 0
14079 2 3 1 0
14080 3 4 2 0
14081 4 5 1 0
14082 5 6 2 0
14083 6 7 1 0
14084 7 8 2 0
14085 8 9 1 0
14086 9 10 2 0
14087 9 11 2 0
14088 9 12 1 0
14089 12 13 1 0
14090 12 14 1 0
14091 14 15 1 0
14092 15 16 1 0
14093 15 17 1 0
14094 15 18 1 0
14095 8 3 1 0
14096 M END
14097 $$$$
14098
14099 RDKit 2D
14100
14101 18 18 0 0 0 0 0 0 0 0999 V2000
14102 -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14103 -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14104 -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14105 -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14106 -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14107 -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14108 -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14109 -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14110 -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14111 -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14112 -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14113 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14114 1.8626 0.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14115 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14116 4.4094 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14117 5.5346 -1.0309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14118 5.4014 1.0862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14119 3.4175 -1.1641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14120 1 2 3 0
14121 2 3 1 0
14122 3 4 2 0
14123 4 5 1 0
14124 5 6 2 0
14125 6 7 1 0
14126 7 8 2 0
14127 8 9 1 0
14128 9 10 2 0
14129 9 11 2 0
14130 9 12 1 0
14131 12 13 1 0
14132 13 14 1 0
14133 14 15 1 0
14134 15 16 1 0
14135 15 17 1 0
14136 15 18 1 0
14137 8 3 1 0
14138 M END
14139 $$$$
14140
14141 RDKit 2D
14142
14143 18 18 0 0 0 0 0 0 0 0999 V2000
14144 -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14145 -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14146 -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14147 -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14148 -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14149 -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14150 -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14151 -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14152 -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14153 -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14154 -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14155 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14156 1.8626 0.4746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14157 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14158 4.4094 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14159 5.5346 -1.0309 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14160 5.4014 1.0862 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14161 3.4175 -1.1641 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14162 1 2 3 0
14163 2 3 1 0
14164 3 4 2 0
14165 4 5 1 0
14166 5 6 2 0
14167 6 7 1 0
14168 7 8 2 0
14169 8 9 1 0
14170 9 10 2 0
14171 9 11 2 0
14172 9 12 1 0
14173 12 13 1 0
14174 13 14 1 0
14175 14 15 1 0
14176 15 16 1 0
14177 15 17 1 0
14178 15 18 1 0
14179 8 3 1 0
14180 M END
14181 $$$$
14182
14183 RDKit 2D
14184
14185 19 19 0 0 0 0 0 0 0 0999 V2000
14186 0.2396 -2.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14187 -0.9250 -1.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14188 -2.0895 -0.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14189 -3.4906 -1.4815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14190 -4.6551 -0.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14191 -4.4187 0.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14192 -3.0177 1.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14193 -1.8531 0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14194 -0.4521 1.0715 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14195 -0.9880 2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14196 0.0838 -0.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14197 0.9489 1.6074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14198 2.1135 0.6620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14199 1.1681 -0.5026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14200 3.0589 1.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14201 3.2781 -0.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14202 2.3327 -1.4480 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14203 4.2235 0.8812 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14204 4.4427 -1.2288 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14205 1 2 3 0
14206 2 3 1 0
14207 3 4 2 0
14208 4 5 1 0
14209 5 6 2 0
14210 6 7 1 0
14211 7 8 2 0
14212 8 9 1 0
14213 9 10 2 0
14214 9 11 2 0
14215 9 12 1 0
14216 12 13 1 0
14217 13 14 2 0
14218 13 15 2 0
14219 13 16 1 0
14220 16 17 1 0
14221 16 18 1 0
14222 16 19 1 0
14223 8 3 1 0
14224 M END
14225 $$$$
14226
14227 RDKit 2D
14228
14229 22 22 0 0 0 0 0 0 0 0999 V2000
14230 -0.7819 -2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14231 -1.8944 -1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14232 -3.0069 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14233 -4.4345 -1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14234 -5.5470 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14235 -5.2319 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14236 -3.8043 1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14237 -2.6918 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14238 -1.2642 1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14239 -1.7246 2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14240 -0.8038 -0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14241 0.1634 1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14242 1.2759 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14243 2.7035 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14244 3.8160 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14245 3.5009 -1.4147 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14246 5.2436 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14247 5.5587 1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14248 6.3561 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14249 0.9608 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14250 -0.4668 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14251 2.0733 -1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14252 1 2 3 0
14253 2 3 1 0
14254 3 4 2 0
14255 4 5 1 0
14256 5 6 2 0
14257 6 7 1 0
14258 7 8 2 0
14259 8 9 1 0
14260 9 10 2 0
14261 9 11 2 0
14262 9 12 1 0
14263 12 13 1 0
14264 13 14 1 0
14265 14 15 1 0
14266 15 16 1 0
14267 15 17 1 0
14268 17 18 2 0
14269 17 19 1 0
14270 13 20 1 0
14271 20 21 2 0
14272 20 22 1 0
14273 8 3 1 0
14274 M END
14275 $$$$
14276
14277 RDKit 2D
14278
14279 18 18 0 0 0 0 0 0 0 0999 V2000
14280 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14281 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14282 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14283 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14284 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14285 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14286 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14287 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14288 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14289 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14290 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14291 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14292 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14293 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14294 3.7601 2.0600 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14295 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14296 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14297 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14298 1 2 3 0
14299 2 3 1 0
14300 3 4 2 0
14301 4 5 1 0
14302 5 6 2 0
14303 6 7 1 0
14304 7 8 2 0
14305 8 9 1 0
14306 9 10 2 0
14307 9 11 2 0
14308 9 12 1 0
14309 12 13 1 0
14310 13 14 1 0
14311 14 15 1 0
14312 14 16 1 0
14313 16 17 2 0
14314 16 18 1 0
14315 8 3 1 0
14316 M END
14317 $$$$
14318
14319 RDKit 2D
14320
14321 16 16 0 0 0 0 0 0 0 0999 V2000
14322 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14323 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14324 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14325 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14326 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14327 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14328 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14329 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14330 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14331 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14332 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14333 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14334 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14335 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14336 4.9771 -1.0630 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14337 4.5496 1.4997 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14338 1 2 3 0
14339 2 3 1 0
14340 3 4 2 0
14341 4 5 1 0
14342 5 6 2 0
14343 6 7 1 0
14344 7 8 2 0
14345 8 9 1 0
14346 9 10 2 0
14347 9 11 2 0
14348 9 12 1 0
14349 12 13 1 0
14350 13 14 1 0
14351 14 15 1 0
14352 14 16 1 0
14353 8 3 1 0
14354 M END
14355 $$$$
14356
14357 RDKit 2D
14358
14359 16 16 0 0 0 0 0 0 0 0999 V2000
14360 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14361 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14362 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14363 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14364 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14365 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14366 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14367 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14368 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14369 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14370 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14371 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14372 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14373 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14374 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14375 5.2051 -0.1969 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14376 1 2 3 0
14377 2 3 1 0
14378 3 4 2 0
14379 4 5 1 0
14380 5 6 2 0
14381 6 7 1 0
14382 7 8 2 0
14383 8 9 1 0
14384 9 10 2 0
14385 9 11 2 0
14386 9 12 1 0
14387 12 13 1 0
14388 13 14 2 0
14389 13 15 1 0
14390 15 16 1 0
14391 8 3 1 0
14392 M END
14393 $$$$
14394
14395 RDKit 2D
14396
14397 21 22 0 0 0 0 0 0 0 0999 V2000
14398 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14399 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14400 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14401 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14402 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14403 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14404 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14405 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14406 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14407 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14408 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14409 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14410 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14411 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14412 1.7884 -2.5962 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14413 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14414 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14415 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14416 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14417 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14418 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14419 1 2 3 0
14420 2 3 1 0
14421 3 4 2 0
14422 4 5 1 0
14423 5 6 2 0
14424 6 7 1 0
14425 7 8 2 0
14426 8 9 1 0
14427 9 10 2 0
14428 9 11 2 0
14429 9 12 1 0
14430 12 13 1 0
14431 13 14 1 0
14432 14 15 1 0
14433 13 16 1 0
14434 16 17 2 0
14435 17 18 1 0
14436 18 19 2 0
14437 19 20 1 0
14438 20 21 2 0
14439 8 3 1 0
14440 21 16 1 0
14441 M END
14442 $$$$
14443
14444 RDKit 2D
14445
14446 15 15 0 0 0 0 0 0 0 0999 V2000
14447 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14448 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14449 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14450 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14451 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14452 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14453 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14454 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14455 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14456 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14457 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14458 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14459 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14460 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14461 5.3482 -0.4549 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14462 1 2 3 0
14463 2 3 1 0
14464 3 4 2 0
14465 4 5 1 0
14466 5 6 2 0
14467 6 7 1 0
14468 7 8 2 0
14469 8 9 1 0
14470 9 10 2 0
14471 9 11 2 0
14472 9 12 1 0
14473 12 13 1 0
14474 13 14 1 0
14475 14 15 1 0
14476 8 3 1 0
14477 M END
14478 $$$$
14479
14480 RDKit 2D
14481
14482 20 21 0 0 0 0 0 0 0 0999 V2000
14483 -0.9643 -3.1815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14484 -1.7073 -1.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14485 -2.4503 -0.5753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14486 -3.9502 -0.5673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14487 -4.6932 0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14488 -3.9363 2.0308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14489 -2.4363 2.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14490 -1.6933 0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14491 -0.1933 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14492 -0.1852 2.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14493 -0.2014 -0.7884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14494 1.3067 0.7035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14495 2.1949 1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14496 3.6189 1.4411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14497 4.8372 2.3162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14498 3.6109 -0.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14499 2.1818 -0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14500 1.7106 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14501 2.7083 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14502 0.2417 -2.2428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14503 1 2 3 0
14504 2 3 1 0
14505 3 4 2 0
14506 4 5 1 0
14507 5 6 2 0
14508 6 7 1 0
14509 7 8 2 0
14510 8 9 1 0
14511 9 10 2 0
14512 9 11 2 0
14513 9 12 1 0
14514 12 13 1 0
14515 13 14 1 0
14516 14 15 1 1
14517 14 16 1 0
14518 16 17 1 0
14519 17 18 1 1
14520 18 19 1 0
14521 18 20 2 0
14522 8 3 1 0
14523 17 12 1 0
14524 M END
14525 $$$$
14526
14527 RDKit 2D
14528
14529 20 21 0 0 0 0 0 0 0 0999 V2000
14530 -1.3754 -3.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14531 -2.2246 -1.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14532 -3.0737 -0.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14533 -4.5692 -0.8307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14534 -5.4183 0.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14535 -4.7721 1.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14536 -3.2767 1.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14537 -2.4275 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14538 -0.9321 0.7573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14539 -1.0492 2.2527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14540 -0.8149 -0.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14541 0.5633 0.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14542 1.4125 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14543 0.7663 -1.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14544 2.9079 -0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14545 3.6921 1.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14546 5.1506 0.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14547 6.2915 1.6569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14548 5.2677 -0.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14549 3.8817 -1.3859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14550 1 2 3 0
14551 2 3 1 0
14552 3 4 2 0
14553 4 5 1 0
14554 5 6 2 0
14555 6 7 1 0
14556 7 8 2 0
14557 8 9 1 0
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14560 9 12 1 0
14561 12 13 1 0
14562 13 14 2 0
14563 15 13 1 6
14564 15 16 1 0
14565 16 17 1 0
14566 17 18 1 6
14567 17 19 1 0
14568 19 20 1 0
14569 8 3 1 0
14570 20 15 1 0
14571 M END
14572 $$$$
14573
14574 RDKit 2D
14575
14576 18 19 0 0 0 0 0 0 0 0999 V2000
14577 -1.2467 1.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14578 -2.2857 0.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14579 -1.4006 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14580 0.0908 -0.7279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14581 0.2518 -2.2192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14582 -0.0702 0.7635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14583 1.5821 -0.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14584 2.4672 -1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14585 3.9585 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14586 4.5648 -0.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14587 3.6797 0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14588 2.1883 0.8051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14589 1.3033 2.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14590 0.4182 3.2272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14591 -3.5316 1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14592 -3.6320 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14593 -5.1233 -0.5002 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14594 -3.2145 -1.7799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14595 1 2 1 0
14596 2 3 1 0
14597 3 4 1 0
14598 4 5 2 0
14599 4 6 2 0
14600 4 7 1 0
14601 7 8 2 0
14602 8 9 1 0
14603 9 10 2 0
14604 10 11 1 0
14605 11 12 2 0
14606 12 13 1 0
14607 13 14 3 0
14608 2 15 1 0
14609 15 16 1 0
14610 16 17 1 0
14611 16 18 1 0
14612 16 2 1 0
14613 12 7 1 0
14614 M END
14615 $$$$
14616
14617 RDKit 2D
14618
14619 18 19 0 0 0 0 0 0 0 0999 V2000
14620 0.4833 -2.6565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14621 -0.7676 -1.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14622 -2.0185 -1.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14623 -3.3608 -1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14624 -4.6117 -0.8424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14625 -4.5202 0.6548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14626 -3.1779 1.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14627 -1.9270 0.4964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14628 -0.5846 1.1658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14629 -1.2540 2.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14630 0.0847 -0.1766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14631 0.7577 1.8352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14632 2.0086 1.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14633 2.3077 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14634 3.7776 -0.1634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14635 5.2475 0.1358 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14636 4.0768 -1.6332 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14637 3.4785 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14638 1 2 3 0
14639 2 3 1 0
14640 3 4 2 0
14641 4 5 1 0
14642 5 6 2 0
14643 6 7 1 0
14644 7 8 2 0
14645 8 9 1 0
14646 9 10 2 0
14647 9 11 2 0
14648 9 12 1 0
14649 12 13 1 0
14650 13 14 1 0
14651 14 15 1 0
14652 15 16 1 0
14653 15 17 1 0
14654 15 18 1 0
14655 8 3 1 0
14656 18 13 1 0
14657 M END
14658 $$$$
14659
14660 RDKit 2D
14661
14662 21 22 0 0 0 0 0 0 0 0999 V2000
14663 -1.3905 -3.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14664 -2.3108 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14665 -3.2312 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14666 -4.7171 -1.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14667 -5.6375 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14668 -5.0719 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14669 -3.5860 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14670 -2.6656 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14671 -1.1797 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14672 -1.3845 2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14673 -0.9748 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14674 0.3063 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14675 1.2267 -0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14676 2.7126 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14677 3.6330 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14678 3.0674 -2.6369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14679 5.1189 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14680 5.6845 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14681 4.7641 1.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14682 3.2782 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14683 2.3578 2.5105 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14684 1 2 3 0
14685 2 3 1 0
14686 3 4 2 0
14687 4 5 1 0
14688 5 6 2 0
14689 6 7 1 0
14690 7 8 2 0
14691 8 9 1 0
14692 9 10 2 0
14693 9 11 2 0
14694 9 12 1 0
14695 12 13 1 0
14696 13 14 1 0
14697 14 15 2 0
14698 15 16 1 0
14699 15 17 1 0
14700 17 18 2 0
14701 18 19 1 0
14702 19 20 2 0
14703 20 21 1 0
14704 8 3 1 0
14705 20 14 1 0
14706 M END
14707 $$$$
14708
14709 RDKit 2D
14710
14711 22 23 0 0 0 0 0 0 0 0999 V2000
14712 -1.4038 -3.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14713 -2.3304 -2.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14714 -3.2570 -0.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14715 -4.7418 -1.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14716 -5.6684 0.1427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14717 -5.1101 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14718 -3.6252 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14719 -2.6987 0.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14720 -1.2138 0.7806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14721 -1.4264 2.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14722 -1.0012 -0.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14723 0.2710 0.9932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14724 1.1976 -0.1864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14725 0.6393 -1.5786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14726 2.6825 0.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14727 3.6090 -1.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14728 3.0507 -2.5456 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14729 5.0939 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14730 5.6522 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14731 4.7256 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14732 3.2408 1.4184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14733 2.3142 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14734 1 2 3 0
14735 2 3 1 0
14736 3 4 2 0
14737 4 5 1 0
14738 5 6 2 0
14739 6 7 1 0
14740 7 8 2 0
14741 8 9 1 0
14742 9 10 2 0
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14744 9 12 1 0
14745 12 13 1 0
14746 13 14 2 0
14747 13 15 1 0
14748 15 16 2 0
14749 16 17 1 0
14750 16 18 1 0
14751 18 19 2 0
14752 19 20 1 0
14753 20 21 2 0
14754 21 22 1 0
14755 8 3 1 0
14756 21 15 1 0
14757 M END
14758 $$$$
14759
14760 RDKit 2D
14761
14762 21 22 0 0 0 0 0 0 0 0999 V2000
14763 -1.3905 -3.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14764 -2.3108 -2.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14765 -3.2312 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14766 -4.7171 -1.0873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14767 -5.6375 0.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14768 -5.0719 1.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14769 -3.5860 1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14770 -2.6656 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14771 -1.1797 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14772 -1.3845 2.1976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14773 -0.9748 -0.7743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14774 0.3063 0.9164 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14775 1.2267 -0.2680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14776 2.7126 -0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14777 3.6330 -1.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14778 3.0674 -2.6369 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14779 5.1189 -1.0428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14780 5.6845 0.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14781 4.7641 1.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14782 3.2782 1.3261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14783 2.3578 2.5105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14784 1 2 3 0
14785 2 3 1 0
14786 3 4 2 0
14787 4 5 1 0
14788 5 6 2 0
14789 6 7 1 0
14790 7 8 2 0
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14794 9 12 1 0
14795 12 13 1 0
14796 13 14 1 0
14797 14 15 2 0
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14799 15 17 1 0
14800 17 18 2 0
14801 18 19 1 0
14802 19 20 2 0
14803 20 21 1 0
14804 8 3 1 0
14805 20 14 1 0
14806 M END
14807 $$$$
14808
14809 RDKit 2D
14810
14811 21 22 0 0 0 0 0 0 0 0999 V2000
14812 -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14813 -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14814 -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14815 -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14816 -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14817 -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14818 -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14819 -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14820 -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14821 -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14822 -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14823 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14824 1.0916 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14825 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14826 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14827 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14828 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14829 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14830 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14831 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14832 2.1571 2.5425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14833 1 2 3 0
14834 2 3 1 0
14835 3 4 2 0
14836 4 5 1 0
14837 5 6 2 0
14838 6 7 1 0
14839 7 8 2 0
14840 8 9 1 0
14841 9 10 2 0
14842 9 11 2 0
14843 9 12 1 0
14844 12 13 1 0
14845 13 14 1 0
14846 14 15 2 0
14847 15 16 1 0
14848 16 17 1 0
14849 16 18 2 0
14850 18 19 1 0
14851 19 20 2 0
14852 20 21 1 0
14853 8 3 1 0
14854 20 14 1 0
14855 M END
14856 $$$$
14857
14858 RDKit 2D
14859
14860 21 22 0 0 0 0 0 0 0 0999 V2000
14861 -0.0385 -2.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14862 -1.2178 -1.9540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14863 -2.3971 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14864 -3.7895 -1.5849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14865 -4.9689 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14866 -4.7558 0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14867 -3.3634 1.3847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14868 -2.1840 0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14869 -0.7916 1.0156 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14870 -1.3495 2.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14871 -0.2338 -0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14872 0.6008 1.5735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14873 0.8139 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14874 1.7801 0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14875 1.5670 -0.8382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14876 2.7463 -1.7652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14877 2.5332 -3.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14878 4.1387 -1.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14879 4.3518 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14880 3.1725 1.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14881 3.3856 2.6892 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14882 1 2 3 0
14883 2 3 1 0
14884 3 4 2 0
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14890 9 10 2 0
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14895 14 15 2 0
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14897 16 17 1 0
14898 16 18 2 0
14899 18 19 1 0
14900 19 20 2 0
14901 20 21 1 0
14902 8 3 1 0
14903 20 14 1 0
14904 M END
14905 $$$$
14906
14907 RDKit 2D
14908
14909 21 22 0 0 0 0 0 0 0 0999 V2000
14910 -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14911 -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14912 -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14913 -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14914 -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14915 -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14916 -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14917 -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14918 -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14919 -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14920 -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14921 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14922 1.0916 -0.2619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14923 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14924 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14925 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14926 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14927 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14928 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14929 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14930 2.1571 2.5425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14931 1 2 3 0
14932 2 3 1 0
14933 3 4 2 0
14934 4 5 1 0
14935 5 6 2 0
14936 6 7 1 0
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14938 8 9 1 0
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14941 9 12 1 0
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14948 18 19 1 0
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14950 20 21 1 0
14951 8 3 1 0
14952 20 14 1 0
14953 M END
14954 $$$$
14955
14956 RDKit 2D
14957
14958 21 22 0 0 0 0 0 0 0 0999 V2000
14959 -0.1528 -2.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14960 -1.3733 -1.9838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14961 -2.5939 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14962 -3.9593 -1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14963 -5.1798 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14964 -5.0349 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14965 -3.6695 1.2531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14966 -2.4490 0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14967 -1.0836 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14968 -1.7046 2.3676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14969 -0.4626 -0.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14970 0.2818 1.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14971 0.4267 3.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14972 1.5023 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14973 1.3575 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14974 2.5780 -1.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14975 3.9434 -0.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14976 5.1639 -1.8646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
14977 4.0883 0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14978 5.4537 1.1214 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14979 2.8677 1.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14980 1 2 3 0
14981 2 3 1 0
14982 3 4 2 0
14983 4 5 1 0
14984 5 6 2 0
14985 6 7 1 0
14986 7 8 2 0
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14998 19 20 1 0
14999 19 21 2 0
15000 8 3 1 0
15001 21 14 1 0
15002 M END
15003 $$$$
15004
15005 RDKit 2D
15006
15007 21 22 0 0 0 0 0 0 0 0999 V2000
15008 -1.9806 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15009 -2.8090 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15010 -3.6374 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15011 -5.1346 -0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15012 -5.9630 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15013 -5.2942 1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15014 -3.7971 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15015 -2.9687 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15016 -1.4715 0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15017 -1.5637 2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15020 0.8541 -0.5052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15021 2.3513 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15022 3.1797 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15023 4.6768 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15024 5.3456 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15025 6.8427 -0.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15026 4.5172 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15027 5.1859 2.3645 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15028 3.0200 0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15029 1 2 3 0
15030 2 3 1 0
15031 3 4 2 0
15032 4 5 1 0
15033 5 6 2 0
15034 6 7 1 0
15035 7 8 2 0
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15045 17 18 1 0
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15047 19 20 1 0
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15049 8 3 1 0
15050 21 14 1 0
15051 M END
15052 $$$$
15053
15054 RDKit 2D
15055
15056 22 23 0 0 0 0 0 0 0 0999 V2000
15057 -1.9851 -3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15058 -2.8150 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15059 -3.6450 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15060 -5.1420 -0.7962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15061 -5.9720 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15062 -5.3049 1.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15063 -3.8078 1.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15064 -2.9779 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15065 -1.4808 0.7353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15066 -1.5748 2.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15067 -1.3868 -0.7618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15068 0.0162 0.8293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15069 0.8462 -0.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15070 0.1791 -1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15071 2.3432 -0.3262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15072 3.1732 -1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15073 4.6702 -1.4816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15074 5.3373 -0.1381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15075 6.8344 -0.0441 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15076 4.5074 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15077 5.1745 2.4548 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15078 3.0103 1.0173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15079 1 2 3 0
15080 2 3 1 0
15081 3 4 2 0
15082 4 5 1 0
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15084 6 7 1 0
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15099 20 22 2 0
15100 8 3 1 0
15101 22 15 1 0
15102 M END
15103 $$$$
15104
15105 RDKit 2D
15106
15107 21 22 0 0 0 0 0 0 0 0999 V2000
15108 -1.9806 -3.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15109 -2.8090 -2.0322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15110 -3.6374 -0.7818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15111 -5.1346 -0.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15112 -5.9630 0.3765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15113 -5.2942 1.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15114 -3.7971 1.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15115 -2.9687 0.5609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15116 -1.4715 0.6531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15117 -1.5637 2.1503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15118 -1.3793 -0.8441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15119 0.0257 0.7453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15120 0.8541 -0.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15121 2.3513 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15122 3.1797 -1.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15123 4.6768 -1.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15124 5.3456 -0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15125 6.8427 -0.1364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15126 4.5172 1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15127 5.1859 2.3645 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15128 3.0200 0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15129 1 2 3 0
15130 2 3 1 0
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15149 8 3 1 0
15150 21 14 1 0
15151 M END
15152 $$$$
15153
15154 RDKit 2D
15155
15156 22 23 0 0 0 0 0 0 0 0999 V2000
15157 -1.7478 -3.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15158 -2.6166 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15159 -3.4854 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15160 -4.9787 -0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15161 -5.8475 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15162 -5.2229 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15163 -3.7296 1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15164 -2.8608 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15165 -1.3674 0.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15166 -1.5084 2.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15167 -1.2264 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15168 0.1259 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15169 0.9947 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15170 0.3701 -1.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15171 2.4881 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15172 3.3569 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15173 4.8502 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15174 5.4748 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15175 6.9682 0.1834 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15176 4.6060 1.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15177 3.1127 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15178 2.2439 2.3470 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15179 1 2 3 0
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15200 8 3 1 0
15201 21 15 1 0
15202 M END
15203 $$$$
15204
15205 RDKit 2D
15206
15207 21 22 0 0 0 0 0 0 0 0999 V2000
15208 -1.7392 -3.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15209 -2.6046 -2.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15210 -3.4701 -0.8772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15211 -4.9638 -1.0142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15212 -5.8293 0.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15213 -5.2011 1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15214 -3.7073 1.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15215 -2.8419 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15216 -1.3481 0.6218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15217 -1.4851 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15218 -1.2112 -0.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15219 0.1456 0.7588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15220 1.0111 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15221 2.5048 -0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15222 3.3703 -1.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15223 4.8640 -1.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15224 5.4923 -0.0555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15225 6.9860 0.0815 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15226 4.6268 1.1696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15227 3.1331 1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15228 2.2676 2.2578 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15229 1 2 3 0
15230 2 3 1 0
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15249 8 3 1 0
15250 20 14 1 0
15251 M END
15252 $$$$
15253
15254 RDKit 2D
15255
15256 22 23 0 0 0 0 0 0 0 0999 V2000
15257 -1.8586 -3.2592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15258 -2.6559 -1.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15259 -3.4532 -0.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15260 -4.9522 -0.7733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15261 -5.7495 0.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15262 -5.0478 1.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15263 -3.5488 1.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15264 -2.7515 0.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15265 -1.2525 0.6629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15266 -1.3077 2.1619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15267 -1.1973 -0.8361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15268 0.2465 0.7181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15269 1.0438 -0.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15270 0.3421 -1.8782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15271 2.5428 -0.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15272 3.3401 -1.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15273 4.8390 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15274 5.5407 -0.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15275 4.7434 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15276 5.4451 2.2095 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15277 3.2444 0.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15278 2.4471 2.0991 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15279 1 2 3 0
15280 2 3 1 0
15281 3 4 2 0
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15299 21 22 1 0
15300 8 3 1 0
15301 21 15 1 0
15302 M END
15303 $$$$
15304
15305 RDKit 2D
15306
15307 21 22 0 0 0 0 0 0 0 0999 V2000
15308 -1.8523 -3.3431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15309 -2.6458 -2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15310 -3.4393 -0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15311 -4.9384 -0.8480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15312 -5.7319 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15313 -5.0263 1.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15314 -3.5272 1.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15315 -2.7337 0.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15316 -1.2345 0.5772 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15317 -1.2852 2.0763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15318 -1.1838 -0.9220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15319 0.2646 0.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15320 1.0581 -0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15321 2.5573 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15322 3.3508 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15323 4.8499 -1.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15324 5.5556 -0.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15325 4.7621 0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15326 5.4677 2.1038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15327 3.2629 0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15328 2.4694 2.0023 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15329 1 2 3 0
15330 2 3 1 0
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15349 8 3 1 0
15350 20 14 1 0
15351 M END
15352 $$$$
15353
15354 RDKit 2D
15355
15356 21 22 0 0 0 0 0 0 0 0999 V2000
15357 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15358 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15359 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15360 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15361 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15362 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15363 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15364 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15365 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15366 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15367 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15368 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15369 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15370 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15371 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15372 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15373 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15374 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15375 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15376 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15377 2.5597 2.3732 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15378 1 2 3 0
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15380 3 4 2 0
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15399 20 15 1 0
15400 M END
15401 $$$$
15402
15403 RDKit 2D
15404
15405 22 23 0 0 0 0 0 0 0 0999 V2000
15406 -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15407 -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15408 -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15409 -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15410 -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15411 -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15412 -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15413 -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15414 -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15415 -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15416 -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15417 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15418 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15419 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15420 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15421 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15422 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15423 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15424 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15425 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15426 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15427 2.5375 2.2426 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15428 1 2 3 0
15429 2 3 1 0
15430 3 4 2 0
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15451 M END
15452 $$$$
15453
15454 RDKit 2D
15455
15456 22 23 0 0 0 0 0 0 0 0999 V2000
15457 -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15458 -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15459 -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15460 -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15461 -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15462 -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15463 -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15464 -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15465 -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15466 -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15467 -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15468 -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15469 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15470 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15471 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15472 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15473 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15474 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15475 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15476 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15477 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15478 4.9594 2.1150 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15479 1 2 3 0
15480 2 3 1 0
15481 3 4 2 0
15482 4 5 1 0
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15484 6 7 1 0
15485 7 8 2 0
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15488 9 11 2 0
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15490 12 13 1 0
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15492 14 15 2 0
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15495 17 18 1 0
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15497 19 20 1 0
15498 20 21 2 0
15499 21 22 1 0
15500 8 3 1 0
15501 21 16 1 0
15502 M END
15503 $$$$
15504
15505 RDKit 2D
15506
15507 23 24 0 0 0 0 0 0 0 0999 V2000
15508 -1.3800 -3.0626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15509 -2.2766 -1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15510 -3.1732 -0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15511 -4.6629 -0.8327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15512 -5.5595 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15513 -4.9664 1.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15514 -3.4766 1.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15515 -2.5800 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15516 -1.0903 0.8954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15517 -1.2655 2.3852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15518 -0.9151 -0.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15519 0.3994 1.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15520 1.2960 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15521 0.7029 -1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15522 -0.7869 -1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15523 1.5995 -2.7122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15524 2.7858 0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15525 3.6823 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15526 5.1721 -0.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15527 5.7652 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15528 4.8686 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15529 3.3789 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15530 2.4823 2.6235 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15531 1 2 3 0
15532 2 3 1 0
15533 3 4 2 0
15534 4 5 1 0
15535 5 6 2 0
15536 6 7 1 0
15537 7 8 2 0
15538 8 9 1 0
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15544 14 15 2 0
15545 14 16 1 0
15546 13 17 1 0
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15548 18 19 1 0
15549 19 20 2 0
15550 20 21 1 0
15551 21 22 2 0
15552 22 23 1 0
15553 8 3 1 0
15554 22 17 1 0
15555 M END
15556 $$$$
15557
15558 RDKit 2D
15559
15560 21 22 0 0 0 0 0 0 0 0999 V2000
15561 -0.9653 -2.8575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15562 -2.1468 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15563 -3.3284 -1.0093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15564 -4.7195 -1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15565 -5.9010 -0.6465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15566 -5.6915 0.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15567 -4.3005 1.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15568 -3.1189 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15569 -1.7278 1.0372 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15570 -2.2891 2.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15571 -1.1666 -0.3539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15572 -0.3368 1.5984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15573 0.8448 0.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15574 2.2358 1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15575 3.4174 0.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15576 3.2079 -1.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15577 4.3894 -2.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15578 5.7805 -1.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15579 5.9900 -0.0514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15580 4.8084 0.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15581 5.0179 2.3580 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15582 1 2 3 0
15583 2 3 1 0
15584 3 4 2 0
15585 4 5 1 0
15586 5 6 2 0
15587 6 7 1 0
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15590 9 10 2 0
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15595 14 15 1 0
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15599 18 19 1 0
15600 19 20 2 0
15601 20 21 1 0
15602 8 3 1 0
15603 20 15 1 0
15604 M END
15605 $$$$
15606
15607 RDKit 2D
15608
15609 20 21 0 0 0 0 0 0 0 0999 V2000
15610 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15611 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15612 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15613 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15614 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15615 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15616 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15617 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15618 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15619 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15620 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15621 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15622 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15623 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15624 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15625 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15626 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15627 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15628 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15629 2.6101 2.2697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15630 1 2 3 0
15631 2 3 1 0
15632 3 4 2 0
15633 4 5 1 0
15634 5 6 2 0
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15641 12 13 1 0
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15644 15 16 1 0
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15646 17 18 1 0
15647 18 19 2 0
15648 19 20 1 0
15649 8 3 1 0
15650 19 14 1 0
15651 M END
15652 $$$$
15653
15654 RDKit 2D
15655
15656 20 21 0 0 0 0 0 0 0 0999 V2000
15657 -0.1550 -3.0407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15658 -1.2566 -2.0226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15659 -2.3581 -1.0046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15660 -3.7906 -1.4495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15661 -4.8922 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15662 -4.5613 1.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15663 -3.1289 1.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15664 -2.0273 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15665 -0.5948 0.9035 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15666 -1.0397 2.3359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15667 -0.1498 -0.5290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15668 0.8377 1.3484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15669 1.1686 2.8115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15670 1.9393 0.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15671 1.6084 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15672 2.7100 -2.1508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15673 4.1425 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15674 4.4734 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15675 3.3718 0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15676 3.7027 2.2384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15677 1 2 3 0
15678 2 3 1 0
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15680 4 5 1 0
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15691 15 16 1 0
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15693 17 18 1 0
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15695 19 20 1 0
15696 8 3 1 0
15697 19 14 1 0
15698 M END
15699 $$$$
15700
15701 RDKit 2D
15702
15703 20 21 0 0 0 0 0 0 0 0999 V2000
15704 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15705 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15706 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15707 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15708 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15709 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15710 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15711 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15712 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15713 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15714 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15715 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15716 1.3618 -0.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15717 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15718 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15719 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15720 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15721 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15722 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15723 2.6101 2.2697 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15724 1 2 3 0
15725 2 3 1 0
15726 3 4 2 0
15727 4 5 1 0
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15740 17 18 1 0
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15742 19 20 1 0
15743 8 3 1 0
15744 19 14 1 0
15745 M END
15746 $$$$
15747
15748 RDKit 2D
15749
15750 21 22 0 0 0 0 0 0 0 0999 V2000
15751 -1.4546 -3.3060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15752 -2.4026 -2.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15753 -3.3506 -0.9811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15754 -4.8313 -1.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15755 -5.7792 -0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15756 -5.2465 1.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15757 -3.7658 1.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15758 -2.8178 0.4211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15759 -1.3371 0.6608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15760 -1.5768 2.1416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15761 -1.0974 -0.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15762 0.1436 0.9006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15763 1.0916 -0.2619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15764 2.5723 -0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15765 3.5203 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15766 5.0010 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15767 5.9490 -2.1075 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15768 5.5338 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15769 4.5858 1.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15770 3.1051 1.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15771 2.1571 2.5425 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
15772 1 2 3 0
15773 2 3 1 0
15774 3 4 2 0
15775 4 5 1 0
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15789 18 19 1 0
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15791 20 21 1 0
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15793 20 14 1 0
15794 M END
15795 $$$$
15796
15797 RDKit 2D
15798
15799 22 23 0 0 0 0 0 0 0 0999 V2000
15800 -1.7352 -3.1895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15801 -2.6390 -1.9924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15802 -3.5428 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15803 -5.0315 -0.9794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15804 -5.9353 0.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15805 -5.3504 1.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15806 -3.8618 1.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15807 -2.9580 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15808 -1.4693 0.7702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15809 -1.6534 2.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15810 -1.2852 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15811 0.0194 0.9543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15812 0.9232 -0.2428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15813 0.3383 -1.6241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15814 2.4118 -0.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15815 3.3156 -1.2558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15816 4.8043 -1.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15817 5.7081 -2.2688 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15818 5.3891 0.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15819 4.4853 1.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15820 5.0702 2.8881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15821 2.9967 1.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15822 1 2 3 0
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15843 8 3 1 0
15844 22 15 1 0
15845 M END
15846 $$$$
15847
15848 RDKit 2D
15849
15850 21 22 0 0 0 0 0 0 0 0999 V2000
15851 -1.7266 -3.2629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15852 -2.6277 -2.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15853 -3.5287 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15854 -5.0178 -1.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15855 -5.9188 0.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15856 -5.3308 1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15857 -3.8417 1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15858 -2.9407 0.5155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15859 -1.4516 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15860 -1.6323 2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15861 -1.2709 -0.7929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15862 0.0375 0.8769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15863 0.9385 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15864 2.4276 -0.1416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15865 3.3286 -1.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15866 4.8177 -1.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15867 5.7187 -2.3593 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15868 5.4057 0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15869 4.5047 1.4191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15870 5.0927 2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15871 3.0156 1.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15872 1 2 3 0
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15875 4 5 1 0
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15889 18 19 1 0
15890 19 20 1 0
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15892 8 3 1 0
15893 21 14 1 0
15894 M END
15895 $$$$
15896
15897 RDKit 2D
15898
15899 21 22 0 0 0 0 0 0 0 0999 V2000
15900 -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15901 -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15902 -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15903 -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15904 -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15905 -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15906 -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15907 -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15908 -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15909 -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15910 -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15911 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15912 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15913 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15914 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15915 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15916 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15918 4.8344 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15919 5.5035 2.4448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15920 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15931 9 12 1 0
15932 12 13 1 0
15933 13 14 2 0
15934 13 15 1 0
15935 15 16 2 0
15936 16 17 1 0
15937 17 18 2 0
15938 18 19 1 0
15939 19 20 1 0
15940 19 21 2 0
15941 8 3 1 0
15942 21 15 1 0
15943 M END
15944 $$$$
15945
15946 RDKit 2D
15947
15948 22 23 0 0 0 0 0 0 0 0999 V2000
15949 -1.7421 -3.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15950 -2.5581 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15951 -3.3741 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15952 -4.8721 -0.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15953 -5.6881 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15954 -5.0061 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15955 -3.5081 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15956 -2.6921 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15957 -1.1941 0.6478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
15958 -1.2715 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15959 -1.1167 -0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15960 0.3039 0.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15961 0.9859 2.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15962 1.1199 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15963 0.4379 -1.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15964 2.6179 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15965 3.4339 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15966 4.9319 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15967 5.6139 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15968 4.7979 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15969 5.4799 2.2933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
15970 3.2999 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15971 1 2 3 0
15972 2 3 1 0
15973 3 4 2 0
15974 4 5 1 0
15975 5 6 2 0
15976 6 7 1 0
15977 7 8 2 0
15978 8 9 1 0
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15980 9 11 2 0
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15984 14 15 2 0
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15987 17 18 1 0
15988 18 19 2 0
15989 19 20 1 0
15990 20 21 1 0
15991 20 22 2 0
15992 8 3 1 0
15993 22 16 1 0
15994 M END
15995 $$$$
15996
15997 RDKit 2D
15998
15999 22 23 0 0 0 0 0 0 0 0999 V2000
16000 -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16001 -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16002 -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16003 -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16004 -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16005 -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16006 -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16007 -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16008 -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16009 -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16010 -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16011 -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16012 0.6227 0.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16013 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16014 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16015 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16016 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16017 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16018 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16019 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16020 7.1598 0.5091 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16021 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16022 1 2 3 0
16023 2 3 1 0
16024 3 4 2 0
16025 4 5 1 0
16026 5 6 2 0
16027 6 7 1 0
16028 7 8 2 0
16029 8 9 1 0
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16031 9 11 2 0
16032 9 12 1 0
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16038 17 18 1 0
16039 18 19 2 0
16040 19 20 1 0
16041 20 21 1 0
16042 20 22 2 0
16043 8 3 1 0
16044 22 16 1 0
16045 M END
16046 $$$$
16047
16048 RDKit 2D
16049
16050 21 22 0 0 0 0 0 0 0 0999 V2000
16051 -1.0045 -2.7969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16052 -2.2100 -1.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16053 -3.4155 -1.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16054 -4.7913 -1.6093 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16055 -5.9967 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16056 -5.8264 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16057 -4.4506 1.3713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16058 -3.2452 0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16059 -1.8694 1.0763 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16060 -2.4670 2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16061 -1.2717 -0.2994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16062 -0.4936 1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16063 0.7119 0.7814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16064 2.0877 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16065 3.2932 0.4864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16066 3.1229 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16067 4.3284 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16068 5.7042 -1.2989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16069 5.8745 0.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16070 7.2503 0.7891 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16071 4.6690 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16072 1 2 3 0
16073 2 3 1 0
16074 3 4 2 0
16075 4 5 1 0
16076 5 6 2 0
16077 6 7 1 0
16078 7 8 2 0
16079 8 9 1 0
16080 9 10 2 0
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16083 12 13 1 0
16084 13 14 1 0
16085 14 15 1 0
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16087 16 17 1 0
16088 17 18 2 0
16089 18 19 1 0
16090 19 20 1 0
16091 19 21 2 0
16092 8 3 1 0
16093 21 15 1 0
16094 M END
16095 $$$$
16096
16097 RDKit 2D
16098
16099 20 21 0 0 0 0 0 0 0 0999 V2000
16100 -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16101 -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16102 -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16103 -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16104 -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16105 -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16106 -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16107 -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16108 -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16109 -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16110 -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16111 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16112 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16113 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16114 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16115 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16116 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16117 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16118 5.5384 2.3334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16119 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16120 1 2 3 0
16121 2 3 1 0
16122 3 4 2 0
16123 4 5 1 0
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16130 9 12 1 0
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16136 17 18 1 0
16137 18 19 1 0
16138 18 20 2 0
16139 8 3 1 0
16140 20 14 1 0
16141 M END
16142 $$$$
16143
16144 RDKit 2D
16145
16146 23 24 0 0 0 0 0 0 0 0999 V2000
16147 -2.2859 -3.0641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16148 -3.2594 -1.9229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16149 -4.2328 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16150 -5.7078 -1.0540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16151 -6.6813 0.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16152 -6.1796 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16153 -4.7046 1.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16154 -3.7311 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16155 -2.2561 0.9044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16156 -2.5285 2.3795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16157 -1.9837 -0.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16158 -0.7810 1.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16159 0.1924 0.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16160 -0.3092 -1.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16161 1.6675 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16162 2.6409 -0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16163 4.1159 -0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16164 5.0894 -1.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16165 6.5644 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16166 7.0661 -0.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16167 6.0926 1.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16168 6.5943 2.5387 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16169 4.6176 0.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16170 1 2 3 0
16171 2 3 1 0
16172 3 4 2 0
16173 4 5 1 0
16174 5 6 2 0
16175 6 7 1 0
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16180 9 12 1 0
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16187 18 19 1 0
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16189 20 21 1 0
16190 21 22 1 0
16191 21 23 2 0
16192 8 3 1 0
16193 23 17 1 0
16194 M END
16195 $$$$
16196
16197 RDKit 2D
16198
16199 22 23 0 0 0 0 0 0 0 0999 V2000
16200 -0.3908 -3.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16201 -1.4879 -2.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16202 -2.5850 -1.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16203 -4.0194 -1.6613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16204 -5.1165 -0.6384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16205 -4.7792 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16206 -3.3447 1.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16207 -2.2476 0.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16208 -0.8132 0.6775 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16209 -1.2518 2.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16210 -0.3746 -0.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16211 0.6212 1.1162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16212 0.9586 2.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16213 2.3930 3.0163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16214 -0.1385 3.6007 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16215 1.7183 0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16216 1.3809 -1.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16217 2.4780 -2.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16218 3.9125 -1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16219 4.2498 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16220 5.6843 -0.0525 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16221 3.1527 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16222 1 2 3 0
16223 2 3 1 0
16224 3 4 2 0
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16238 17 18 1 0
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16240 19 20 1 0
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16242 20 22 2 0
16243 8 3 1 0
16244 22 16 1 0
16245 M END
16246 $$$$
16247
16248 RDKit 2D
16249
16250 22 23 0 0 0 0 0 0 0 0999 V2000
16251 -1.0257 -2.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16252 -2.2323 -1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16253 -3.4389 -0.9836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16254 -4.8139 -1.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16255 -6.0205 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16256 -5.8520 0.7987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16257 -4.4770 1.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16258 -3.2704 0.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16259 -1.8953 1.1062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16260 -2.4947 2.4813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16261 -1.2960 -0.2688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16262 -0.5203 1.7056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16263 0.6863 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16264 0.5178 -0.6761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16265 2.0613 1.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16266 3.2679 0.5226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16267 3.0994 -0.9679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16268 4.3060 -1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16269 5.6811 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16270 5.8496 0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16271 7.2246 0.8302 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16272 4.6430 1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16273 1 2 3 0
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16275 3 4 2 0
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16293 20 22 2 0
16294 8 3 1 0
16295 22 16 1 0
16296 M END
16297 $$$$
16298
16299 RDKit 2D
16300
16301 20 21 0 0 0 0 0 0 0 0999 V2000
16302 -0.1156 -2.9486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16303 -1.2674 -1.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16304 -2.4193 -1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16305 -3.8273 -1.5440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16306 -4.9792 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16307 -4.7230 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16308 -3.3150 1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16309 -2.1631 0.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16310 -0.7551 0.9682 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16311 -1.2722 2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16312 -0.2379 -0.4399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16313 0.6530 1.4853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16314 0.9092 2.9633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16315 1.8048 0.5245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16316 1.5487 -0.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16317 2.7005 -1.9143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16318 4.1086 -1.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16319 4.3647 0.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16320 5.7728 0.5979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16321 3.2129 1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16322 1 2 3 0
16323 2 3 1 0
16324 3 4 2 0
16325 4 5 1 0
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16332 9 12 1 0
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16338 17 18 1 0
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16340 18 20 2 0
16341 8 3 1 0
16342 20 14 1 0
16343 M END
16344 $$$$
16345
16346 RDKit 2D
16347
16348 20 21 0 0 0 0 0 0 0 0999 V2000
16349 -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16350 -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16351 -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16352 -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16353 -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16354 -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16355 -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16356 -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16357 -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16358 -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16359 -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16360 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16361 1.1940 -0.5173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16362 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16363 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16364 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16365 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16366 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16367 5.5384 2.3334 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16368 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16369 1 2 3 0
16370 2 3 1 0
16371 3 4 2 0
16372 4 5 1 0
16373 5 6 2 0
16374 6 7 1 0
16375 7 8 2 0
16376 8 9 1 0
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16380 12 13 1 0
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16387 18 20 2 0
16388 8 3 1 0
16389 20 14 1 0
16390 M END
16391 $$$$
16392
16393 RDKit 2D
16394
16395 22 23 0 0 0 0 0 0 0 0999 V2000
16396 -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16397 -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16398 -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16399 -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16400 -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16401 -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16402 -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16403 -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16404 -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16405 -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16406 -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16407 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16408 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16409 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16410 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16413 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16414 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16415 7.0325 0.2941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16416 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16417 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16419 2 3 1 0
16420 3 4 2 0
16421 4 5 1 0
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16423 6 7 1 0
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16437 19 21 1 0
16438 21 22 2 0
16439 8 3 1 0
16440 22 16 1 0
16441 M END
16442 $$$$
16443
16444 RDKit 2D
16445
16446 22 23 0 0 0 0 0 0 0 0999 V2000
16447 -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16448 -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16449 -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16453 -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16460 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16461 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16462 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16464 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16465 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16466 6.9233 -1.8425 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16467 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16468 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16469 1 2 3 0
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16488 19 21 1 0
16489 21 22 2 0
16490 8 3 1 0
16491 22 16 1 0
16492 M END
16493 $$$$
16494
16495 RDKit 2D
16496
16497 21 22 0 0 0 0 0 0 0 0999 V2000
16498 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16499 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16500 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16501 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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16507 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16509 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16510 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16511 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16512 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16513 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16514 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16515 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16516 7.0667 0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16517 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16518 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16519 1 2 3 0
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16538 20 21 2 0
16539 8 3 1 0
16540 21 15 1 0
16541 M END
16542 $$$$
16543
16544 RDKit 2D
16545
16546 23 24 0 0 0 0 0 0 0 0999 V2000
16547 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16548 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16549 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16558 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16559 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16560 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16562 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16563 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16564 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16565 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16566 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16567 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16568 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16569 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16590 20 22 1 0
16591 22 23 2 0
16592 8 3 1 0
16593 23 17 1 0
16594 M END
16595 $$$$
16596
16597 RDKit 2D
16598
16599 21 22 0 0 0 0 0 0 0 0999 V2000
16600 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16601 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16602 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16603 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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16605 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16606 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16607 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16608 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16609 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16610 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16611 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16612 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16613 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16614 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16615 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16616 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16617 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16618 -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16619 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16620 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16640 20 21 2 0
16641 12 7 1 0
16642 21 15 1 0
16643 M END
16644 $$$$
16645
16646 RDKit 2D
16647
16648 22 23 0 0 0 0 0 0 0 0999 V2000
16649 -1.5872 -3.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16650 -2.5016 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16651 -3.4160 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16652 -4.9029 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16653 -5.8173 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16654 -5.2447 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16655 -3.7578 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16656 -2.8434 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16657 -1.3564 0.8922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16658 -1.5538 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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16660 0.1305 1.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16661 1.0449 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16662 0.4723 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16663 1.3867 -2.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16664 2.5319 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16665 3.4463 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16666 4.9332 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16667 5.5058 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16668 6.9928 0.6898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16669 4.5914 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16670 3.1045 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16671 1 2 3 0
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16692 8 3 1 0
16693 22 16 1 0
16694 M END
16695 $$$$
16696
16697 RDKit 2D
16698
16699 21 22 0 0 0 0 0 0 0 0999 V2000
16700 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16701 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16702 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16703 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16704 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16705 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16706 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16707 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16708 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16709 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16710 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16711 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16712 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16713 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16714 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16715 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16718 7.0548 -1.5488 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16719 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16720 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16741 8 3 1 0
16742 21 15 1 0
16743 M END
16744 $$$$
16745
16746 RDKit 2D
16747
16748 20 21 0 0 0 0 0 0 0 0999 V2000
16749 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16750 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16751 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16760 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16761 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16763 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16764 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16765 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16766 7.0936 0.3463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16767 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16768 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16788 8 3 1 0
16789 20 14 1 0
16790 M END
16791 $$$$
16792
16793 RDKit 2D
16794
16795 23 24 0 0 0 0 0 0 0 0999 V2000
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16797 -3.2828 -1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16798 -4.2929 -0.8228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16799 -5.7583 -1.1431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16800 -6.7684 -0.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16801 -6.3131 1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16802 -4.8477 1.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16803 -3.8376 0.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16804 -2.3722 0.9268 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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16809 -0.3520 -1.2910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16810 1.5687 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16811 2.5788 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16814 6.5197 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16816 8.4404 0.6310 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16817 5.9649 1.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16818 4.4995 1.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16841 8 3 1 0
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16843 M END
16844 $$$$
16845
16846 RDKit 2D
16847
16848 23 24 0 0 0 0 0 0 0 0999 V2000
16849 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16850 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16851 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16854 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16855 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16856 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16857 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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16860 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16861 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16864 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16865 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16866 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16867 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16868 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16869 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16870 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16871 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16895 23 17 1 0
16896 M END
16897 $$$$
16898
16899 RDKit 2D
16900
16901 21 22 0 0 0 0 0 0 0 0999 V2000
16902 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16903 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16904 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16905 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16906 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16907 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16908 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16909 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16910 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16911 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16912 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16913 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16914 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16915 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16916 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16917 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16918 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16919 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16920 -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16921 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16922 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16923 2 1 1 1
16924 2 3 1 0
16925 3 4 1 0
16926 4 5 2 0
16927 4 6 2 0
16928 4 7 1 0
16929 7 8 2 0
16930 8 9 1 0
16931 9 10 2 0
16932 10 11 1 0
16933 11 12 2 0
16934 12 13 1 0
16935 13 14 3 0
16936 2 15 1 0
16937 15 16 2 0
16938 16 17 1 0
16939 17 18 2 0
16940 18 19 1 0
16941 18 20 1 0
16942 20 21 2 0
16943 12 7 1 0
16944 21 15 1 0
16945 M END
16946 $$$$
16947
16948 RDKit 2D
16949
16950 23 24 0 0 0 0 0 0 0 0999 V2000
16951 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16952 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16953 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16954 -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16955 -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16956 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16957 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16958 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16959 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
16960 -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16961 -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16962 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16963 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16964 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16965 -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16966 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16967 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16968 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16969 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16970 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16971 7.0419 0.7153 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
16972 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16973 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16974 1 2 3 0
16975 2 3 1 0
16976 3 4 2 0
16977 4 5 1 0
16978 5 6 2 0
16979 6 7 1 0
16980 7 8 2 0
16981 8 9 1 0
16982 9 10 2 0
16983 9 11 2 0
16984 9 12 1 0
16985 13 12 1 6
16986 13 14 1 0
16987 14 15 2 0
16988 14 16 1 0
16989 13 17 1 0
16990 17 18 2 0
16991 18 19 1 0
16992 19 20 2 0
16993 20 21 1 0
16994 20 22 1 0
16995 22 23 2 0
16996 8 3 1 0
16997 23 17 1 0
16998 M END
16999 $$$$
17000
17001 RDKit 2D
17002
17003 21 22 0 0 0 0 0 0 0 0999 V2000
17004 -0.5131 1.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17005 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17006 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17007 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17008 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17009 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17010 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17011 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17012 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17013 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17014 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17015 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17016 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17017 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17018 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17019 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17020 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17021 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17022 -7.0667 -0.4520 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17023 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17024 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17025 2 1 1 6
17026 2 3 1 0
17027 3 4 1 0
17028 4 5 2 0
17029 4 6 2 0
17030 4 7 1 0
17031 7 8 2 0
17032 8 9 1 0
17033 9 10 2 0
17034 10 11 1 0
17035 11 12 2 0
17036 12 13 1 0
17037 13 14 3 0
17038 2 15 1 0
17039 15 16 2 0
17040 16 17 1 0
17041 17 18 2 0
17042 18 19 1 0
17043 18 20 1 0
17044 20 21 2 0
17045 12 7 1 0
17046 21 15 1 0
17047 M END
17048 $$$$
17049
17050 RDKit 2D
17051
17052 22 23 0 0 0 0 0 0 0 0999 V2000
17053 0.0872 -3.1551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17054 -1.1436 -2.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17055 -2.3744 -1.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17056 -3.7323 -2.0776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17057 -4.9631 -1.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17058 -4.8360 0.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17059 -3.4781 0.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17060 -2.2473 0.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17061 -0.8894 0.6915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17062 -1.5266 2.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17063 -0.2521 -0.6664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17064 0.4686 1.3287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17065 0.5957 2.8233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17066 1.9536 3.4605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17067 -0.6352 3.6807 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17068 1.6994 0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17069 1.5723 -1.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17070 2.8031 -1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17071 4.1610 -1.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17072 5.3918 -2.1008 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17073 4.2881 0.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17074 3.0573 1.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17075 1 2 3 0
17076 2 3 1 0
17077 3 4 2 0
17078 4 5 1 0
17079 5 6 2 0
17080 6 7 1 0
17081 7 8 2 0
17082 8 9 1 0
17083 9 10 2 0
17084 9 11 2 0
17085 9 12 1 0
17086 12 13 1 0
17087 13 14 1 0
17088 13 15 2 0
17089 12 16 1 0
17090 16 17 2 0
17091 17 18 1 0
17092 18 19 2 0
17093 19 20 1 0
17094 19 21 1 0
17095 21 22 2 0
17096 8 3 1 0
17097 22 16 1 0
17098 M END
17099 $$$$
17100
17101 RDKit 2D
17102
17103 22 23 0 0 0 0 0 0 0 0999 V2000
17104 -0.8202 -2.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17105 -2.0872 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17106 -3.3543 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17107 -4.6831 -1.7861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17108 -5.9502 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17109 -5.8885 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17110 -4.5597 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17111 -3.2926 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17112 -1.9638 1.1044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17113 -2.6598 2.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17114 -1.2679 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17115 -0.6350 1.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17116 0.6320 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17117 0.5703 -0.5012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17118 1.9608 1.6935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17119 3.2279 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17120 3.1662 -0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17121 4.4333 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17122 5.7621 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17123 7.0292 -1.5177 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17124 5.8238 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17125 4.5567 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17126 1 2 3 0
17127 2 3 1 0
17128 3 4 2 0
17129 4 5 1 0
17130 5 6 2 0
17131 6 7 1 0
17132 7 8 2 0
17133 8 9 1 0
17134 9 10 2 0
17135 9 11 2 0
17136 9 12 1 0
17137 12 13 1 0
17138 13 14 2 0
17139 13 15 1 0
17140 15 16 1 0
17141 16 17 2 0
17142 17 18 1 0
17143 18 19 2 0
17144 19 20 1 0
17145 19 21 1 0
17146 21 22 2 0
17147 8 3 1 0
17148 22 16 1 0
17149 M END
17150 $$$$
17151
17152 RDKit 2D
17153
17154 20 21 0 0 0 0 0 0 0 0999 V2000
17155 0.2592 -2.7902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17156 -1.0032 -1.9802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17157 -2.2657 -1.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17158 -3.5984 -1.8584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17159 -4.8609 -1.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17160 -4.7906 0.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17161 -3.4579 1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17162 -2.1954 0.3282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17163 -0.8626 1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17164 -1.5509 2.3493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17165 -0.1743 -0.3162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17166 0.4701 1.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17167 0.5404 3.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17168 1.7326 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17169 1.6623 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17170 2.9248 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17171 4.2575 -0.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17172 5.5200 -1.5354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17173 4.3278 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17174 3.0653 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17175 1 2 3 0
17176 2 3 1 0
17177 3 4 2 0
17178 4 5 1 0
17179 5 6 2 0
17180 6 7 1 0
17181 7 8 2 0
17182 8 9 1 0
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17184 9 11 2 0
17185 9 12 1 0
17186 12 13 1 0
17187 12 14 1 0
17188 14 15 2 0
17189 15 16 1 0
17190 16 17 2 0
17191 17 18 1 0
17192 17 19 1 0
17193 19 20 2 0
17194 8 3 1 0
17195 20 14 1 0
17196 M END
17197 $$$$
17198
17199 RDKit 2D
17200
17201 20 21 0 0 0 0 0 0 0 0999 V2000
17202 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17203 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17204 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17205 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17206 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17207 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17208 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17209 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17210 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17211 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17212 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17213 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17214 1.1318 -0.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17215 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17216 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17217 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17218 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17219 7.0936 0.3463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
17220 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17221 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17222 1 2 3 0
17223 2 3 1 0
17224 3 4 2 0
17225 4 5 1 0
17226 5 6 2 0
17227 6 7 1 0
17228 7 8 2 0
17229 8 9 1 0
17230 9 10 2 0
17231 9 11 2 0
17232 9 12 1 0
17233 12 13 1 0
17234 13 14 1 0
17235 14 15 2 0
17236 15 16 1 0
17237 16 17 2 0
17238 17 18 1 0
17239 17 19 1 0
17240 19 20 2 0
17241 8 3 1 0
17242 20 14 1 0
17243 M END
17244 $$$$
17245
17246 RDKit 2D
17247
17248 14 14 0 0 0 0 0 0 0 0999 V2000
17249 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17250 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17251 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17252 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17253 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17254 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17255 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17256 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17257 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17258 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17259 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17260 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17261 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17262 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17263 1 2 1 0
17264 2 3 1 0
17265 3 4 1 0
17266 4 5 2 0
17267 4 6 2 0
17268 4 7 1 0
17269 7 8 2 0
17270 8 9 1 0
17271 9 10 2 0
17272 10 11 1 0
17273 11 12 2 0
17274 12 13 1 0
17275 13 14 3 0
17276 12 7 1 0
17277 M END
17278 $$$$
17279
17280 RDKit 2D
17281
17282 13 13 0 0 0 0 0 0 0 0999 V2000
17283 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17284 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17285 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17286 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17287 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17288 -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17289 -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17290 -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17291 -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17292 -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17293 -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17294 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17295 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17296 1 2 1 0
17297 2 3 1 0
17298 3 4 2 0
17299 3 5 2 0
17300 3 6 1 0
17301 6 7 2 0
17302 7 8 1 0
17303 8 9 2 0
17304 9 10 1 0
17305 10 11 2 0
17306 11 12 1 0
17307 12 13 3 0
17308 11 6 1 0
17309 M END
17310 $$$$
17311
17312 RDKit 2D
17313
17314 14 14 0 0 0 0 0 0 0 0999 V2000
17315 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17316 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17317 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17318 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17319 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17320 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17321 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17322 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17323 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17324 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17325 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17326 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17327 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17328 4.6954 0.3113 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
17329 1 2 3 0
17330 2 3 1 0
17331 3 4 2 0
17332 4 5 1 0
17333 5 6 2 0
17334 6 7 1 0
17335 7 8 2 0
17336 8 9 1 0
17337 9 10 2 0
17338 9 11 2 0
17339 9 12 1 0
17340 12 13 1 0
17341 13 14 2 0
17342 8 3 1 0
17343 M CHG 1 14 1
17344 M END
17345 $$$$
17346
17347 RDKit 2D
17348
17349 14 14 0 0 0 0 0 0 0 0999 V2000
17350 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17351 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17352 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17353 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17354 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17355 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17356 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17357 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17358 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17359 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17360 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17361 2.2284 1.1259 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
17362 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17363 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17364 1 2 3 0
17365 2 3 1 0
17366 3 4 2 0
17367 4 5 1 0
17368 5 6 2 0
17369 6 7 1 0
17370 7 8 2 0
17371 8 9 1 0
17372 9 10 2 0
17373 9 11 2 0
17374 9 12 1 0
17375 12 13 2 3
17376 13 14 1 0
17377 8 3 1 0
17378 M CHG 1 12 1
17379 M END
17380 $$$$
17381
17382 RDKit 2D
17383
17384 20 20 0 0 0 0 0 0 0 0999 V2000
17385 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17386 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17387 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17388 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17389 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17390 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17391 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17392 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17393 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17394 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17395 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17396 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17397 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17398 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17399 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17400 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17401 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17402 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17403 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17404 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
17405 1 2 3 0
17406 2 3 1 0
17407 3 4 2 0
17408 4 5 1 0
17409 5 6 2 0
17410 6 7 1 0
17411 7 8 2 0
17412 8 9 1 0
17413 9 10 2 0
17414 9 11 2 0
17415 9 12 1 0
17416 12 13 1 0
17417 13 14 1 0
17418 14 15 1 0
17419 15 16 2 0
17420 15 17 1 0
17421 13 18 1 0
17422 18 19 2 0
17423 18 20 1 0
17424 8 3 1 0
17425 M CHG 1 20 -1
17426 M END
17427 $$$$
17428
17429 RDKit 2D
17430
17431 20 20 0 0 0 0 0 0 0 0999 V2000
17432 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17433 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17434 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17435 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17436 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17437 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17438 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17439 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17440 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17441 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17442 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17443 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17444 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17445 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17446 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17447 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17448 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17449 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17450 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17451 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
17452 1 2 3 0
17453 2 3 1 0
17454 3 4 2 0
17455 4 5 1 0
17456 5 6 2 0
17457 6 7 1 0
17458 7 8 2 0
17459 8 9 1 0
17460 9 10 2 0
17461 9 11 2 0
17462 9 12 1 0
17463 12 13 1 0
17464 13 14 1 1
17465 14 15 1 0
17466 15 16 2 0
17467 15 17 1 0
17468 13 18 1 0
17469 18 19 2 0
17470 18 20 1 0
17471 8 3 1 0
17472 M CHG 1 20 -1
17473 M END
17474 $$$$
17475
17476 RDKit 2D
17477
17478 15 15 0 0 0 0 0 0 0 0999 V2000
17479 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17480 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17481 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17482 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17483 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17484 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17485 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17486 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17487 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17488 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17489 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17490 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17491 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17492 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17493 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17494 1 2 3 0
17495 2 3 1 0
17496 3 4 2 0
17497 4 5 1 0
17498 5 6 2 0
17499 6 7 1 0
17500 7 8 2 0
17501 8 9 1 0
17502 9 10 2 0
17503 9 11 2 0
17504 9 12 1 0
17505 12 13 1 0
17506 13 14 1 0
17507 14 15 1 0
17508 8 3 1 0
17509 M END
17510 $$$$
17511
17512 RDKit 2D
17513
17514 19 19 0 0 0 0 0 0 0 0999 V2000
17515 0.7542 -2.3681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17516 -0.5862 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17517 -1.9266 -1.0216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17518 -3.1799 -1.8458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17519 -4.5203 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17520 -4.6075 0.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17521 -3.3542 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17522 -2.0138 0.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17523 -0.7605 1.3001 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17524 -1.5848 2.5534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17525 0.0637 0.0468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17526 0.4927 2.1243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17527 1.8331 1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17528 3.0864 2.2753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17529 1.9203 -0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17530 3.2607 -0.7196 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
17531 2.5875 -2.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17532 3.9340 0.6208 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
17533 4.6012 -1.3929 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
17534 1 2 3 0
17535 2 3 1 0
17536 3 4 2 0
17537 4 5 1 0
17538 5 6 2 0
17539 6 7 1 0
17540 7 8 2 0
17541 8 9 1 0
17542 9 10 2 0
17543 9 11 2 0
17544 9 12 1 0
17545 12 13 1 0
17546 13 14 2 0
17547 13 15 1 0
17548 15 16 1 0
17549 16 17 2 0
17550 16 18 1 0
17551 16 19 1 0
17552 8 3 1 0
17553 M CHG 2 18 -1 19 -1
17554 M END
17555 $$$$
17556
17557 RDKit 2D
17558
17559 20 20 0 0 0 0 0 0 0 0999 V2000
17560 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17561 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17562 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17563 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17564 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17565 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17566 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17567 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17568 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17569 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17570 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17571 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17572 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17573 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17574 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17575 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17576 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17577 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17578 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17579 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
17580 1 2 3 0
17581 2 3 1 0
17582 3 4 2 0
17583 4 5 1 0
17584 5 6 2 0
17585 6 7 1 0
17586 7 8 2 0
17587 8 9 1 0
17588 9 10 2 0
17589 9 11 2 0
17590 9 12 1 0
17591 12 13 1 0
17592 13 14 1 0
17593 14 15 1 0
17594 15 16 2 0
17595 15 17 1 0
17596 13 18 1 0
17597 18 19 2 0
17598 18 20 1 0
17599 8 3 1 0
17600 M CHG 1 20 -1
17601 M END
17602 $$$$
17603
17604 RDKit 2D
17605
17606 20 20 0 0 0 0 0 0 0 0999 V2000
17607 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17608 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17609 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17610 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17611 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17612 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17613 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17614 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17615 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17616 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17617 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17618 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17619 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17620 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17621 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17622 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17623 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17624 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17625 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17626 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17627 1 2 1 0
17628 2 3 1 0
17629 3 4 1 0
17630 4 5 2 0
17631 4 6 1 0
17632 2 7 1 0
17633 7 8 2 0
17634 7 9 1 0
17635 9 10 1 0
17636 10 11 2 0
17637 10 12 2 0
17638 10 13 1 0
17639 13 14 2 0
17640 14 15 1 0
17641 15 16 2 0
17642 16 17 1 0
17643 17 18 2 0
17644 18 19 1 0
17645 19 20 3 0
17646 18 13 1 0
17647 M END
17648 $$$$
17649
17650 RDKit 2D
17651
17652 20 20 0 0 0 0 0 0 0 0999 V2000
17653 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17654 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17655 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17656 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17657 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17658 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17659 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17660 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17661 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17662 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17663 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17664 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17665 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17666 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17667 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17668 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17669 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17670 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17671 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17672 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17673 1 2 1 0
17674 2 3 1 0
17675 3 4 1 0
17676 4 5 2 0
17677 4 6 1 0
17678 2 7 1 0
17679 7 8 1 0
17680 7 9 2 3
17681 9 10 1 0
17682 10 11 2 0
17683 10 12 2 0
17684 10 13 1 0
17685 13 14 2 0
17686 14 15 1 0
17687 15 16 2 0
17688 16 17 1 0
17689 17 18 2 0
17690 18 19 1 0
17691 19 20 3 0
17692 18 13 1 0
17693 M END
17694 $$$$
17695
17696 RDKit 2D
17697
17698 20 20 0 0 0 0 0 0 0 0999 V2000
17699 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17700 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17701 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17702 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17703 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17704 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17705 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17706 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17707 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17708 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17709 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17710 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17711 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17712 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17713 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17714 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17715 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17716 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17717 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17718 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17719 1 2 1 0
17720 2 3 1 0
17721 3 4 1 0
17722 4 5 2 0
17723 4 6 1 0
17724 2 7 1 0
17725 7 8 2 0
17726 7 9 1 0
17727 9 10 1 0
17728 10 11 2 0
17729 10 12 2 0
17730 10 13 1 0
17731 13 14 2 0
17732 14 15 1 0
17733 15 16 2 0
17734 16 17 1 0
17735 17 18 2 0
17736 18 19 1 0
17737 19 20 3 0
17738 18 13 1 0
17739 M END
17740 $$$$
17741
17742 RDKit 2D
17743
17744 20 20 0 0 0 0 0 0 0 0999 V2000
17745 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17746 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17747 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17748 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17749 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17750 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17751 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17752 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17753 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17754 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17755 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17756 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17757 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17758 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17759 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17760 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17761 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17762 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17763 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17764 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17765 1 2 1 0
17766 2 3 1 0
17767 3 4 1 0
17768 4 5 2 0
17769 4 6 1 0
17770 2 7 1 0
17771 7 8 1 0
17772 7 9 2 3
17773 9 10 1 0
17774 10 11 2 0
17775 10 12 2 0
17776 10 13 1 0
17777 13 14 2 0
17778 14 15 1 0
17779 15 16 2 0
17780 16 17 1 0
17781 17 18 2 0
17782 18 19 1 0
17783 19 20 3 0
17784 18 13 1 0
17785 M END
17786 $$$$
17787
17788 RDKit 2D
17789
17790 20 20 0 0 0 0 0 0 0 0999 V2000
17791 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17792 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17793 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17794 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17795 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17796 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17797 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17798 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17799 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17800 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17801 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17802 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17803 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17804 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17805 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17806 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17807 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17808 -2.7567 -0.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17809 -3.3454 -1.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17810 -3.9340 -2.7654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17811 1 2 1 0
17812 2 3 1 0
17813 3 4 1 0
17814 4 5 2 0
17815 4 6 1 0
17816 2 7 1 0
17817 7 8 2 0
17818 7 9 1 0
17819 9 10 1 0
17820 10 11 2 0
17821 10 12 2 0
17822 10 13 1 0
17823 13 14 2 0
17824 14 15 1 0
17825 15 16 2 0
17826 16 17 1 0
17827 17 18 2 0
17828 18 19 1 0
17829 19 20 3 0
17830 18 13 1 0
17831 M END
17832 $$$$
17833
17834 RDKit 2D
17835
17836 20 20 0 0 0 0 0 0 0 0999 V2000
17837 4.1004 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17838 2.6113 -0.6657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17839 1.7108 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17840 2.2995 1.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17841 3.7886 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17842 1.3990 3.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17843 2.0226 -2.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17844 2.9231 -3.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17845 0.5334 -2.2254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17846 -0.3671 -1.0257 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
17847 -1.5667 -1.9262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17848 0.8326 -0.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17849 -1.2675 0.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17850 -0.6789 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17851 -1.5793 2.7532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17852 -3.0685 2.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17853 -3.6572 1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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17876 18 13 1 0
17877 M END
17878 $$$$
17879
17880 RDKit 2D
17881
17882 21 21 0 0 0 0 0 0 0 0999 V2000
17883 4.8959 -1.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17925 M END
17926 $$$$
17927
17928 RDKit 2D
17929
17930 20 20 0 0 0 0 0 0 0 0999 V2000
17931 -6.5632 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17949 2.4399 -2.0106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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17971 M END
17972 $$$$
17973
17974 RDKit 2D
17975
17976 18 18 0 0 0 0 0 0 0 0999 V2000
17977 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17978 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17979 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17980 3.4202 0.8520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17981 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17982 4.6952 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18012 16 11 1 0
18013 M END
18014 $$$$
18015
18016 RDKit 2D
18017
18018 22 22 0 0 0 0 0 0 0 0999 V2000
18019 6.3858 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18020 4.8915 1.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18025 2.1307 -0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18026 0.6365 -1.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18027 0.0032 -2.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18028 0.8641 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18039 -1.0854 1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18060 20 21 1 0
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18062 20 15 1 0
18063 M END
18064 $$$$
18065
18066 RDKit 2D
18067
18068 21 21 0 0 0 0 0 0 0 0999 V2000
18069 5.1450 2.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18071 4.9002 -0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18072 6.3936 -0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18073 7.0178 -1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18074 8.5111 -1.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18075 2.7826 1.3522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18084 -5.7979 -1.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18088 -3.1907 1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18110 19 14 1 0
18111 M END
18112 $$$$
18113
18114 RDKit 2D
18115
18116 20 20 0 0 0 0 0 0 0 0999 V2000
18117 7.2987 0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18118 5.8416 1.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18119 4.8045 0.2291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18120 5.2244 -1.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18121 6.6814 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18122 3.3474 0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18123 2.3103 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18130 -4.1352 -1.5964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18131 -5.5922 -1.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18132 -6.0121 0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18133 -4.9750 1.2836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18134 -3.5179 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18135 -2.4808 2.0109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18136 -1.4436 3.0946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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18157 M END
18158 $$$$
18159
18160 RDKit 2D
18161
18162 18 18 0 0 0 0 0 0 0 0999 V2000
18163 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18164 5.5839 0.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18165 5.9761 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18166 4.1339 0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18167 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18168 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18174 -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18175 -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18176 -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18177 -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18178 -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18179 -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18180 -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18181 1 2 1 0
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18198 16 11 1 0
18199 M END
18200 $$$$
18201
18202 RDKit 2D
18203
18204 22 22 0 0 0 0 0 0 0 0999 V2000
18205 -6.2087 2.6885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18216 1.2194 0.3279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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18219 2.6846 0.6492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18220 3.1389 2.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18221 4.6041 2.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18222 5.6150 1.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18223 5.1607 -0.1377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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18249 M END
18250 $$$$
18251
18252 RDKit 2D
18253
18254 22 22 0 0 0 0 0 0 0 0999 V2000
18255 9.7998 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18256 8.6415 0.2292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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18258 7.2370 0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18259 6.0787 -0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18260 4.6742 0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18269 -4.4188 -0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18270 -5.5770 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18299 M END
18300 $$$$
18301
18302 RDKit 2D
18303
18304 21 21 0 0 0 0 0 0 0 0999 V2000
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18316 -0.4640 1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18317 0.7633 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18318 2.1238 1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18319 3.3512 0.6696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18320 4.7116 1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18321 5.9390 0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18322 7.2995 1.0708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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18324 4.4454 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18325 4.3123 -3.1809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18326 1 2 3 0
18327 2 3 1 0
18328 3 4 2 0
18329 4 5 1 0
18330 5 6 2 0
18331 6 7 1 0
18332 7 8 2 0
18333 8 9 1 0
18334 9 10 2 0
18335 9 11 2 0
18336 9 12 1 0
18337 12 13 1 0
18338 13 14 1 0
18339 14 15 1 0
18340 15 16 1 0
18341 16 17 1 0
18342 17 18 1 0
18343 15 19 1 0
18344 19 20 1 0
18345 20 21 1 0
18346 8 3 1 0
18347 M END
18348 $$$$
18349
18350 RDKit 2D
18351
18352 19 19 0 0 0 0 0 0 0 0999 V2000
18353 6.5576 -0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18354 5.3609 -1.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18355 3.9793 -0.4204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18356 3.7944 1.0681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18357 4.9910 1.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18358 2.7827 -1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18359 1.4011 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18360 0.2044 -1.6452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18361 -1.1772 -1.0611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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18363 -0.5931 0.3205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18364 -2.5588 -0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18365 -3.7554 -1.3815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18366 -5.1370 -0.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18367 -5.3220 0.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18368 -4.1253 1.5956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18369 -2.7437 1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18370 -1.5471 1.9160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18371 -0.3504 2.8204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18372 1 2 1 0
18373 2 3 1 0
18374 3 4 1 0
18375 4 5 1 0
18376 3 6 1 0
18377 6 7 1 0
18378 7 8 1 0
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18380 9 10 2 0
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18382 9 12 1 0
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18384 13 14 1 0
18385 14 15 2 0
18386 15 16 1 0
18387 16 17 2 0
18388 17 18 1 0
18389 18 19 3 0
18390 17 12 1 0
18391 M END
18392 $$$$
18393
18394 RDKit 2D
18395
18396 23 23 0 0 0 0 0 0 0 0999 V2000
18397 4.0186 -3.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18398 2.8611 -2.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18399 1.4561 -2.5911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18400 0.2987 -1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18401 -1.1063 -2.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18402 -2.2637 -1.2081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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18404 -1.3096 -0.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18405 -3.4212 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18406 -4.8262 -0.7793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18407 -5.9836 0.1748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18408 -5.7360 1.6543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18409 -4.3310 2.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18410 -3.1736 1.2254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18411 -1.7686 1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18412 -0.3635 2.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18413 3.1087 -0.5864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18414 1.9513 0.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18415 4.5137 -0.0611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18416 4.7613 1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18417 6.2408 1.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18418 3.2819 1.6659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18419 5.0089 2.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18420 1 2 1 0
18421 2 3 1 0
18422 3 4 1 0
18423 4 5 1 0
18424 5 6 1 0
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18426 6 8 2 0
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18437 17 19 1 0
18438 19 20 1 0
18439 20 21 1 0
18440 20 22 1 0
18441 20 23 1 0
18442 14 9 1 0
18443 M END
18444 $$$$
18445
18446 RDKit 2D
18447
18448 17 17 0 0 0 0 0 0 0 0999 V2000
18449 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18450 4.6687 0.0474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18451 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18452 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18453 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18454 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18455 -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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18459 -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18460 -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18461 -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18462 -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18463 -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18464 -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18465 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18466 1 2 1 0
18467 2 3 1 0
18468 2 4 1 0
18469 4 5 1 0
18470 5 6 1 0
18471 6 7 1 0
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18475 10 11 2 0
18476 11 12 1 0
18477 12 13 2 0
18478 13 14 1 0
18479 14 15 2 0
18480 15 16 1 0
18481 16 17 3 0
18482 15 10 1 0
18483 M END
18484 $$$$
18485
18486 RDKit 2D
18487
18488 22 22 0 0 0 0 0 0 0 0999 V2000
18489 -6.6421 0.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18490 -5.4013 -0.1861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18491 -4.0510 0.4671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18492 -3.9416 1.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18493 -5.1825 2.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18494 -2.8101 -0.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18495 -1.4598 0.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18496 -0.2189 -0.5651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18497 -0.3283 -2.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18498 -1.6786 -2.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18499 -1.7880 -4.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18500 1.1313 0.0882 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18501 0.4781 1.4385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18502 1.7846 -1.2621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18503 2.4816 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18504 2.5910 2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18505 3.9413 2.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18506 5.1822 2.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18507 5.0728 0.5520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18508 3.7225 -0.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18509 3.6131 -1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18510 3.5037 -3.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18511 1 2 1 0
18512 2 3 1 0
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18526 16 17 1 0
18527 17 18 2 0
18528 18 19 1 0
18529 19 20 2 0
18530 20 21 1 0
18531 21 22 3 0
18532 20 15 1 0
18533 M END
18534 $$$$
18535
18536 RDKit 2D
18537
18538 22 22 0 0 0 0 0 0 0 0999 V2000
18539 8.8166 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18540 7.3851 1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18541 6.2811 0.3220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18542 6.6086 -1.1418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18543 8.0400 -1.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18544 4.8497 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18545 3.7457 -0.2451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18546 2.3143 0.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18547 1.2103 -0.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18548 -0.2211 -0.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18549 -1.3251 -1.3793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18550 -2.7566 -0.9310 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18551 -3.2049 -2.3624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18552 -2.3082 0.5004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18553 -4.1880 -0.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18554 -5.2920 -1.4981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18555 -6.7234 -1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18556 -7.0508 0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18557 -5.9468 1.4295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18558 -4.5154 0.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18559 -3.4114 1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18560 -2.3074 3.0121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18561 1 2 1 0
18562 2 3 1 0
18563 3 4 1 0
18564 4 5 1 0
18565 3 6 1 0
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18576 16 17 1 0
18577 17 18 2 0
18578 18 19 1 0
18579 19 20 2 0
18580 20 21 1 0
18581 21 22 3 0
18582 20 15 1 0
18583 M END
18584 $$$$
18585
18586 RDKit 2D
18587
18588 19 19 0 0 0 0 0 0 0 0999 V2000
18589 5.6798 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18590 4.1965 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18591 3.2619 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18592 3.8107 -1.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18593 5.2940 -1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18594 1.7785 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18595 1.2297 1.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18596 0.8439 -1.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18597 -0.6394 -0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18598 -0.8622 -2.2861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18599 -0.4167 0.6806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18600 -2.1228 -0.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18601 -3.0574 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18602 -4.5408 -1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18603 -5.0896 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18604 -4.1550 1.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18605 -2.6716 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18606 -1.7370 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18607 -0.8025 3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18608 1 2 1 0
18609 2 3 1 0
18610 3 4 1 0
18611 4 5 1 0
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18613 6 7 2 0
18614 6 8 1 0
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18620 13 14 1 0
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18622 15 16 1 0
18623 16 17 2 0
18624 17 18 1 0
18625 18 19 3 0
18626 17 12 1 0
18627 M END
18628 $$$$
18629
18630 RDKit 2D
18631
18632 17 17 0 0 0 0 0 0 0 0999 V2000
18633 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18634 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18635 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18636 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18637 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18638 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18639 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18640 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18641 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18642 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18643 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18644 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18645 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18646 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18647 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18648 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18649 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18650 1 2 1 0
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18660 11 12 1 0
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18662 13 14 1 0
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18664 15 16 1 0
18665 16 17 3 0
18666 15 10 1 0
18667 M END
18668 $$$$
18669
18670 RDKit 2D
18671
18672 19 19 0 0 0 0 0 0 0 0999 V2000
18673 5.6798 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18674 4.1965 1.0983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18675 3.2619 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18676 3.8107 -1.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18677 5.2940 -1.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18678 1.7785 0.1478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18679 1.2297 1.5438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18680 0.8439 -1.0255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18681 -0.6394 -0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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18685 -3.0574 -1.7533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18686 -4.5408 -1.5306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18687 -5.0896 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18688 -4.1550 1.0387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18689 -2.6716 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18690 -1.7370 1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18691 -0.8025 3.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18692 1 2 1 0
18693 2 3 1 0
18694 3 4 1 0
18695 4 5 2 0
18696 3 6 1 0
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18701 9 11 2 0
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18704 13 14 1 0
18705 14 15 2 0
18706 15 16 1 0
18707 16 17 2 0
18708 17 18 1 0
18709 18 19 3 0
18710 17 12 1 0
18711 M END
18712 $$$$
18713
18714 RDKit 2D
18715
18716 18 18 0 0 0 0 0 0 0 0999 V2000
18717 4.4607 1.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18718 3.5754 0.1216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18719 4.1815 -1.2506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18720 5.6728 -1.4118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18721 2.0841 0.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18722 1.4781 1.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18723 1.1988 -0.9281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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18726 -0.1312 0.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18727 -1.7838 -0.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18728 -2.6691 -1.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18729 -4.1604 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18730 -4.7664 -0.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18731 -3.8811 0.9277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18732 -2.3898 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18733 -1.5045 1.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18734 -0.6192 3.1883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18735 1 2 1 0
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18746 12 13 1 0
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18748 14 15 1 0
18749 15 16 2 0
18750 16 17 1 0
18751 17 18 3 0
18752 16 11 1 0
18753 M END
18754 $$$$
18755
18756 RDKit 2D
18757
18758 21 21 0 0 0 0 0 0 0 0999 V2000
18759 2.1796 -3.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18760 1.1724 -2.2150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18761 -0.2938 -2.5315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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18764 -0.1896 -0.4128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18765 -2.3083 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18766 -3.7745 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18767 -4.7818 0.4865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18768 -4.3228 1.9146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18769 -2.8566 2.2311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18770 -1.8493 1.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18771 -0.3831 1.4361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18772 1.0831 1.7526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18773 1.6314 -0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18774 0.6241 0.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18775 3.0976 -0.4704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18776 3.5566 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18777 4.9846 0.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18778 2.1285 1.4166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18779 4.0156 2.3857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18780 1 2 1 0
18781 2 3 1 0
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18784 4 6 2 0
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18786 7 8 2 0
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18790 11 12 2 0
18791 12 13 1 0
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18793 2 15 1 0
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18795 15 17 1 0
18796 17 18 1 0
18797 18 19 1 0
18798 18 20 1 0
18799 18 21 1 0
18800 12 7 1 0
18801 M END
18802 $$$$
18803
18804 RDKit 2D
18805
18806 15 15 0 0 0 0 0 0 0 0999 V2000
18807 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18808 3.0285 -0.3137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18809 2.6590 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18810 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18811 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18812 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18813 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18814 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18815 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18816 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18817 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18818 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18819 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18820 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18821 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18822 1 2 1 0
18823 2 3 1 0
18824 2 4 1 0
18825 4 5 1 0
18826 5 6 2 0
18827 5 7 2 0
18828 5 8 1 0
18829 8 9 2 0
18830 9 10 1 0
18831 10 11 2 0
18832 11 12 1 0
18833 12 13 2 0
18834 13 14 1 0
18835 14 15 3 0
18836 13 8 1 0
18837 M END
18838 $$$$
18839
18840 RDKit 2D
18841
18842 20 21 0 0 0 0 0 0 0 0999 V2000
18843 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18844 -1.4642 0.1968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18845 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18846 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18847 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18848 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18849 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18850 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18851 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18852 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18853 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18854 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18855 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18856 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18857 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18858 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18859 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18860 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18861 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18862 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18863 1 2 1 0
18864 2 3 1 0
18865 3 4 1 0
18866 4 5 2 0
18867 4 6 2 0
18868 4 7 1 0
18869 7 8 2 0
18870 8 9 1 0
18871 9 10 2 0
18872 10 11 1 0
18873 11 12 2 0
18874 12 13 1 0
18875 13 14 3 0
18876 2 15 1 0
18877 15 16 2 0
18878 16 17 1 0
18879 17 18 2 0
18880 18 19 1 0
18881 19 20 2 0
18882 12 7 1 0
18883 20 15 1 0
18884 M END
18885 $$$$
18886
18887 RDKit 2D
18888
18889 17 17 0 0 0 0 0 0 0 0999 V2000
18890 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18891 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18892 3.6761 -1.1274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18893 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18894 2.0224 0.8764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18895 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18896 -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18897 -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18898 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18899 -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18900 -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18901 -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18902 -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18903 -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18904 -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18905 -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18906 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18907 1 2 3 0
18908 2 3 1 0
18909 3 4 1 0
18910 4 5 2 0
18911 4 6 1 0
18912 6 7 1 0
18913 7 8 2 0
18914 7 9 2 0
18915 7 10 1 0
18916 10 11 2 0
18917 11 12 1 0
18918 12 13 2 0
18919 13 14 1 0
18920 14 15 2 0
18921 15 16 1 0
18922 16 17 3 0
18923 15 10 1 0
18924 M END
18925 $$$$
18926
18927 RDKit 2D
18928
18929 17 17 0 0 0 0 0 0 0 0999 V2000
18930 4.9191 1.6833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18931 3.6078 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18932 2.2965 0.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18933 2.2716 -1.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18934 3.5580 -2.0446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18935 0.9603 -2.0015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18936 -0.3261 -1.2301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18937 -1.0976 -2.5165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18938 0.4453 0.0564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18939 -1.6125 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18940 -2.9238 -1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18941 -4.2102 -0.4155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18942 -4.1854 1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18943 -2.8740 1.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18944 -1.5876 1.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18945 -0.2763 1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18946 1.0350 2.4979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18947 1 2 3 0
18948 2 3 1 0
18949 3 4 1 0
18950 4 5 1 0
18951 4 6 2 3
18952 6 7 1 0
18953 7 8 2 0
18954 7 9 2 0
18955 7 10 1 0
18956 10 11 2 0
18957 11 12 1 0
18958 12 13 2 0
18959 13 14 1 0
18960 14 15 2 0
18961 15 16 1 0
18962 16 17 3 0
18963 15 10 1 0
18964 M END
18965 $$$$
18966
18967 RDKit 2D
18968
18969 17 17 0 0 0 0 0 0 0 0999 V2000
18970 -0.6040 -3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18971 -1.2742 -2.0664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18972 -1.9444 -0.7244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18973 -3.4416 -0.6338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18974 -4.1118 0.7081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18975 -3.2847 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18976 -1.7874 1.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18977 -1.1173 0.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18978 0.3800 0.4363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18979 0.4706 1.9336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18980 0.2894 -1.0609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18981 1.8773 0.3457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18982 2.7043 1.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18983 3.5314 2.8485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18984 2.5474 -0.9962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18985 1.7203 -2.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18986 4.0447 -1.0868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18987 1 2 3 0
18988 2 3 1 0
18989 3 4 2 0
18990 4 5 1 0
18991 5 6 2 0
18992 6 7 1 0
18993 7 8 2 0
18994 8 9 1 0
18995 9 10 2 0
18996 9 11 2 0
18997 9 12 1 0
18998 12 13 1 0
18999 13 14 3 0
19000 12 15 1 0
19001 15 16 2 0
19002 15 17 1 0
19003 8 3 1 0
19004 M END
19005 $$$$
19006
19007 RDKit 2D
19008
19009 18 18 0 0 0 0 0 0 0 0999 V2000
19010 -4.0983 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19011 -2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19012 -1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19013 -1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19014 -2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19015 -1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19016 -3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19017 -0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19018 -0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19019 -0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19020 1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19021 1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19022 3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19023 4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19024 3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19025 2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19026 1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19027 0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19028 1 2 1 0
19029 2 3 2 0
19030 2 4 1 0
19031 4 5 1 0
19032 5 6 2 0
19033 5 7 1 0
19034 4 8 1 0
19035 8 9 2 0
19036 8 10 2 0
19037 8 11 1 0
19038 11 12 2 0
19039 12 13 1 0
19040 13 14 2 0
19041 14 15 1 0
19042 15 16 2 0
19043 16 17 1 0
19044 17 18 3 0
19045 16 11 1 0
19046 M END
19047 $$$$
19048
19049 RDKit 2D
19050
19051 18 18 0 0 0 0 0 0 0 0999 V2000
19052 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19053 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19054 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19055 2.0984 0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19056 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19057 3.3266 -2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19058 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19059 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19060 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19061 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19062 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19063 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19064 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19065 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19066 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19067 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19068 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19069 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19070 1 2 1 0
19071 2 3 2 0
19072 2 4 1 0
19073 4 5 1 0
19074 5 6 2 0
19075 5 7 1 0
19076 7 8 1 0
19077 8 9 2 0
19078 8 10 2 0
19079 8 11 1 0
19080 11 12 2 0
19081 12 13 1 0
19082 13 14 2 0
19083 14 15 1 0
19084 15 16 2 0
19085 16 17 1 0
19086 17 18 3 0
19087 16 11 1 0
19088 M END
19089 $$$$
19090
19091 RDKit 2D
19092
19093 18 18 0 0 0 0 0 0 0 0999 V2000
19094 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19095 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19096 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19097 2.0984 0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19098 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19099 3.3266 -2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19100 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19101 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19102 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19103 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19104 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19105 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19106 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19107 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19108 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19109 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19110 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19111 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19112 1 2 1 0
19113 2 3 2 0
19114 2 4 1 0
19115 4 5 1 0
19116 5 6 1 0
19117 5 7 2 3
19118 7 8 1 0
19119 8 9 2 0
19120 8 10 2 0
19121 8 11 1 0
19122 11 12 2 0
19123 12 13 1 0
19124 13 14 2 0
19125 14 15 1 0
19126 15 16 2 0
19127 16 17 1 0
19128 17 18 3 0
19129 16 11 1 0
19130 M END
19131 $$$$
19132
19133 RDKit 2D
19134
19135 20 20 0 0 0 0 0 0 0 0999 V2000
19136 5.5549 2.0477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19137 4.5312 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19138 3.5076 -0.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19139 2.0462 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19140 1.6085 1.6278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19141 1.0226 -0.9034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19142 1.4603 -2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19143 2.9217 -2.6764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19144 0.4367 -3.4346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19145 -0.4387 -0.5651 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19146 -0.7770 -2.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19147 -0.1005 0.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19148 -1.9001 -0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19149 -2.9237 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19150 -4.3851 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19151 -4.8228 0.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19152 -3.7992 1.5461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19153 -2.3378 1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19154 -1.3142 2.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19155 -0.2906 3.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19156 1 2 3 0
19157 2 3 1 0
19158 3 4 1 0
19159 4 5 2 0
19160 4 6 1 0
19161 6 7 1 0
19162 7 8 1 0
19163 7 9 2 0
19164 6 10 1 0
19165 10 11 2 0
19166 10 12 2 0
19167 10 13 1 0
19168 13 14 2 0
19169 14 15 1 0
19170 15 16 2 0
19171 16 17 1 0
19172 17 18 2 0
19173 18 19 1 0
19174 19 20 3 0
19175 18 13 1 0
19176 M END
19177 $$$$
19178
19179 RDKit 2D
19180
19181 20 20 0 0 0 0 0 0 0 0999 V2000
19182 7.5460 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19183 6.3591 -0.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19184 5.1721 -0.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19185 3.7844 -0.3592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19186 3.5836 1.1273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19187 2.5974 -1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19188 1.2097 -0.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19189 1.0089 0.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19190 0.0227 -1.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19191 -1.3650 -1.0547 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19192 -1.9344 -2.4425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19193 -0.7956 0.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19194 -2.7527 -0.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19195 -3.9397 -1.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19196 -5.3274 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19197 -5.5282 0.6534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19198 -4.3413 1.5705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19199 -2.9535 1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19200 -1.7666 1.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19201 -0.5796 2.8354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19202 1 2 3 0
19203 2 3 1 0
19204 3 4 1 0
19205 4 5 2 0
19206 4 6 1 0
19207 6 7 1 0
19208 7 8 2 0
19209 7 9 1 0
19210 9 10 1 0
19211 10 11 2 0
19212 10 12 2 0
19213 10 13 1 0
19214 13 14 2 0
19215 14 15 1 0
19216 15 16 2 0
19217 16 17 1 0
19218 17 18 2 0
19219 18 19 1 0
19220 19 20 3 0
19221 18 13 1 0
19222 M END
19223 $$$$
19224
19225 RDKit 2D
19226
19227 18 18 0 0 0 0 0 0 0 0999 V2000
19228 -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19229 -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19230 -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19231 -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19232 -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19233 -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19234 -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19235 -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19236 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19237 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19238 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19239 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19240 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19241 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19242 1.4878 -2.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19243 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19244 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19245 1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19246 1 2 3 0
19247 2 3 1 0
19248 3 4 2 0
19249 4 5 1 0
19250 5 6 2 0
19251 6 7 1 0
19252 7 8 2 0
19253 8 9 1 0
19254 9 10 2 0
19255 9 11 2 0
19256 9 12 1 0
19257 12 13 1 0
19258 13 14 1 0
19259 13 15 2 0
19260 12 16 1 0
19261 16 17 1 0
19262 16 18 2 0
19263 8 3 1 0
19264 M END
19265 $$$$
19266
19267 RDKit 2D
19268
19269 18 18 0 0 0 0 0 0 0 0999 V2000
19270 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19271 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19272 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19273 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19274 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19275 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19276 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19277 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19278 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19279 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19280 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19281 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19282 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19283 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19284 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19285 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19286 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19287 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19288 1 2 3 0
19289 2 3 1 0
19290 3 4 2 0
19291 4 5 1 0
19292 5 6 2 0
19293 6 7 1 0
19294 7 8 2 0
19295 8 9 1 0
19296 9 10 2 0
19297 9 11 2 0
19298 9 12 1 0
19299 12 13 1 0
19300 13 14 2 0
19301 13 15 1 0
19302 15 16 1 0
19303 16 17 1 0
19304 16 18 2 0
19305 8 3 1 0
19306 M END
19307 $$$$
19308
19309 RDKit 2D
19310
19311 21 21 0 0 0 0 0 0 0 0999 V2000
19312 3.2243 -0.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19313 2.0777 0.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19314 0.9310 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19315 3.0447 1.4034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19316 4.5213 1.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19317 2.5352 2.8142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19318 1.1106 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19319 1.6201 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19320 3.0967 -2.5649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19321 0.6531 -3.4474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19322 -0.3659 -0.6258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19323 -0.6301 -2.1023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19324 -0.1018 0.8508 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19325 -1.8425 -0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19326 -2.8095 -1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19327 -4.2861 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19328 -4.7956 0.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19329 -3.8285 1.3134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19330 -2.3520 1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19331 -1.3849 2.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19332 -0.4179 3.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19333 1 2 1 0
19334 2 3 1 0
19335 2 4 1 0
19336 4 5 2 0
19337 4 6 1 0
19338 2 7 1 0
19339 7 8 1 0
19340 8 9 1 0
19341 8 10 2 0
19342 7 11 1 0
19343 11 12 2 0
19344 11 13 2 0
19345 11 14 1 0
19346 14 15 2 0
19347 15 16 1 0
19348 16 17 2 0
19349 17 18 1 0
19350 18 19 2 0
19351 19 20 1 0
19352 20 21 3 0
19353 19 14 1 0
19354 M END
19355 $$$$
19356
19357 RDKit 2D
19358
19359 21 21 0 0 0 0 0 0 0 0999 V2000
19360 4.6425 -1.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19361 3.7335 -0.4218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19362 2.8246 0.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19363 2.5403 -1.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19364 1.1565 -0.7520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19365 0.9659 0.7359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19366 -0.0367 -1.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19367 -1.4205 -1.0821 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19368 -1.9993 -2.4659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19369 -0.8416 0.3017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19370 -2.8043 -0.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19371 -3.9975 -1.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19372 -5.3813 -0.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19373 -5.5719 0.6544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19374 -4.3787 1.5634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19375 -2.9949 0.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19376 -1.8017 1.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19377 -0.6085 2.8025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19378 4.9268 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19379 6.3106 -0.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19380 4.7361 1.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19381 1 2 1 0
19382 2 3 1 0
19383 2 4 1 0
19384 4 5 1 0
19385 5 6 2 0
19386 5 7 1 0
19387 7 8 1 0
19388 8 9 2 0
19389 8 10 2 0
19390 8 11 1 0
19391 11 12 2 0
19392 12 13 1 0
19393 13 14 2 0
19394 14 15 1 0
19395 15 16 2 0
19396 16 17 1 0
19397 17 18 3 0
19398 2 19 1 0
19399 19 20 2 0
19400 19 21 1 0
19401 16 11 1 0
19402 M END
19403 $$$$
19404
19405 RDKit 2D
19406
19407 19 19 0 0 0 0 0 0 0 0999 V2000
19408 -3.6155 -0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19409 -2.2785 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19410 -0.9415 -1.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19411 -2.9585 -2.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19412 -1.5985 0.3259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19413 -2.4164 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19414 -3.9143 1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19415 -1.7364 2.9203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19416 -0.1006 0.4055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19417 -0.1802 1.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19418 -0.0210 -1.0924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19419 1.3973 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19420 2.0773 1.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19421 3.5752 1.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19422 4.3931 0.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19423 3.7130 -0.6927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19424 2.2152 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19425 1.5352 -2.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19426 0.8552 -3.4464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19427 1 2 1 0
19428 2 3 1 0
19429 2 4 1 0
19430 2 5 1 0
19431 5 6 1 0
19432 6 7 1 0
19433 6 8 2 0
19434 5 9 1 0
19435 9 10 2 0
19436 9 11 2 0
19437 9 12 1 0
19438 12 13 2 0
19439 13 14 1 0
19440 14 15 2 0
19441 15 16 1 0
19442 16 17 2 0
19443 17 18 1 0
19444 18 19 3 0
19445 17 12 1 0
19446 M END
19447 $$$$
19448
19449 RDKit 2D
19450
19451 19 19 0 0 0 0 0 0 0 0999 V2000
19452 5.3081 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19453 4.3267 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19454 3.3452 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19455 5.4610 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19456 3.1923 -1.0351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19457 1.7752 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19458 1.4924 0.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19459 0.6408 -1.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19460 -0.7763 -1.0333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19461 -1.2679 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19462 -0.2847 0.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19463 -2.1934 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19464 -3.3278 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19465 -4.7449 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19466 -5.0277 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19467 -3.8934 1.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19468 -2.4762 0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19469 -1.3419 1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19470 -0.2075 2.8944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19471 1 2 1 0
19472 2 3 1 0
19473 2 4 1 0
19474 2 5 1 0
19475 5 6 1 0
19476 6 7 2 0
19477 6 8 1 0
19478 8 9 1 0
19479 9 10 2 0
19480 9 11 2 0
19481 9 12 1 0
19482 12 13 2 0
19483 13 14 1 0
19484 14 15 2 0
19485 15 16 1 0
19486 16 17 2 0
19487 17 18 1 0
19488 18 19 3 0
19489 17 12 1 0
19490 M END
19491 $$$$
19492
19493 RDKit 2D
19494
19495 21 21 0 0 0 0 0 0 0 0999 V2000
19496 4.6127 1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19497 3.6491 -0.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19498 2.1717 0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19499 1.6580 1.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19500 0.1807 1.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19501 2.6217 2.7422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19502 1.2081 -0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19503 1.7217 -2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19504 3.1991 -2.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19505 0.7581 -3.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19506 -0.2693 -0.7063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19507 -0.5291 -2.1837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19508 -0.0095 0.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19509 -1.7466 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19510 -2.7103 -1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19511 -4.1876 -1.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19512 -4.7013 0.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19513 -3.7376 1.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19514 -2.2603 0.9628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19515 -1.2966 2.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19516 -0.3330 3.2618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19517 1 2 1 0
19518 2 3 1 0
19519 3 4 1 0
19520 4 5 2 0
19521 4 6 1 0
19522 3 7 1 0
19523 7 8 1 0
19524 8 9 1 0
19525 8 10 2 0
19526 7 11 1 0
19527 11 12 2 0
19528 11 13 2 0
19529 11 14 1 0
19530 14 15 2 0
19531 15 16 1 0
19532 16 17 2 0
19533 17 18 1 0
19534 18 19 2 0
19535 19 20 1 0
19536 20 21 3 0
19537 19 14 1 0
19538 M END
19539 $$$$
19540
19541 RDKit 2D
19542
19543 21 21 0 0 0 0 0 0 0 0999 V2000
19544 6.3788 -0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19545 5.1632 -1.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19546 3.7943 -0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19547 2.5787 -1.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19548 1.2098 -0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19549 1.0565 0.6112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19550 -0.0058 -1.7598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19551 -1.3747 -1.1465 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19552 -1.9880 -2.5153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19553 -0.7613 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19554 -2.7435 -0.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19555 -3.9591 -1.4119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19556 -5.3280 -0.7986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19557 -5.4813 0.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19558 -4.2657 1.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19559 -2.8968 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19560 -1.6812 1.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19561 -0.4656 2.7166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19562 3.6410 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19563 2.2721 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19564 4.8566 1.7554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19565 1 2 1 0
19566 2 3 1 0
19567 3 4 1 0
19568 4 5 1 0
19569 5 6 2 0
19570 5 7 1 0
19571 7 8 1 0
19572 8 9 2 0
19573 8 10 2 0
19574 8 11 1 0
19575 11 12 2 0
19576 12 13 1 0
19577 13 14 2 0
19578 14 15 1 0
19579 15 16 2 0
19580 16 17 1 0
19581 17 18 3 0
19582 3 19 1 0
19583 19 20 2 0
19584 19 21 1 0
19585 16 11 1 0
19586 M END
19587 $$$$
19588
19589 RDKit 2D
19590
19591 22 22 0 0 0 0 0 0 0 0999 V2000
19592 -1.2066 -3.2662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19593 -1.9104 -1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19594 -2.6142 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19595 -4.1133 -0.5642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19596 -4.8171 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19597 -4.0219 2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19598 -2.5228 1.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19599 -1.8190 0.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19600 -0.3199 0.6021 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19601 -0.2672 2.1012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19602 -0.3727 -0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19603 1.1791 0.5493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19604 1.9744 1.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19605 1.2705 3.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19606 3.4735 1.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19607 4.2687 3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19608 1.8830 -0.7753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19609 3.3821 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19610 4.0859 -2.1527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19611 1.0877 -2.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19612 -0.4113 -1.9944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19613 1.7916 -3.3718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19614 1 2 3 0
19615 2 3 1 0
19616 3 4 2 0
19617 4 5 1 0
19618 5 6 2 0
19619 6 7 1 0
19620 7 8 2 0
19621 8 9 1 0
19622 9 10 2 0
19623 9 11 2 0
19624 9 12 1 0
19625 12 13 1 0
19626 13 14 2 0
19627 13 15 1 0
19628 15 16 1 0
19629 12 17 1 0
19630 17 18 1 0
19631 18 19 1 0
19632 17 20 1 0
19633 20 21 2 0
19634 20 22 1 0
19635 8 3 1 0
19636 M END
19637 $$$$
19638
19639 RDKit 2D
19640
19641 22 22 0 0 0 0 0 0 0 0999 V2000
19642 -1.8928 -3.2113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19643 -2.8842 -2.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19644 -3.8755 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19645 -5.3461 -1.2554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19646 -6.3374 -0.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19647 -5.8581 1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19648 -4.3876 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19649 -3.3962 0.4616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19650 -1.9257 0.7572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19651 -2.2213 2.2278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19652 -1.6300 -0.7134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19653 -0.4551 1.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19654 0.5362 -0.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19655 2.0068 0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19656 2.4861 1.6441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19657 2.9981 -0.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19658 4.4687 -0.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19659 5.4600 -1.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19660 6.9306 -1.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19661 4.9480 0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19662 3.9567 1.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19663 6.4186 1.1097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19664 1 2 3 0
19665 2 3 1 0
19666 3 4 2 0
19667 4 5 1 0
19668 5 6 2 0
19669 6 7 1 0
19670 7 8 2 0
19671 8 9 1 0
19672 9 10 2 0
19673 9 11 2 0
19674 9 12 1 0
19675 12 13 1 0
19676 13 14 1 0
19677 14 15 2 0
19678 14 16 1 0
19679 16 17 1 0
19680 17 18 1 0
19681 18 19 1 0
19682 17 20 1 0
19683 20 21 2 0
19684 20 22 1 0
19685 8 3 1 0
19686 M END
19687 $$$$
19688
19689 RDKit 2D
19690
19691 22 22 0 0 0 0 0 0 0 0999 V2000
19692 -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19693 -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19694 -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19695 -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19696 -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19697 -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19698 -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19699 -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19700 -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19701 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19702 -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19703 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19704 -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19705 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19706 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19707 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19708 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19709 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19710 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19711 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19712 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19713 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19714 1 2 1 0
19715 2 3 1 0
19716 2 4 1 0
19717 4 5 2 0
19718 4 6 1 0
19719 6 7 1 0
19720 7 8 1 0
19721 7 9 1 0
19722 9 10 2 0
19723 9 11 1 0
19724 6 12 1 0
19725 12 13 2 0
19726 12 14 2 0
19727 12 15 1 0
19728 15 16 2 0
19729 16 17 1 0
19730 17 18 2 0
19731 18 19 1 0
19732 19 20 2 0
19733 20 21 1 0
19734 21 22 3 0
19735 20 15 1 0
19736 M END
19737 $$$$
19738
19739 RDKit 2D
19740
19741 22 22 0 0 0 0 0 0 0 0999 V2000
19742 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19743 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19744 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19745 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19746 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19747 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19748 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19749 -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19750 -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19751 -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19752 -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19753 -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19754 -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19755 -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19756 -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19757 -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19758 -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19759 -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19760 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19761 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19762 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19763 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19764 1 2 1 0
19765 2 3 1 0
19766 3 4 1 0
19767 4 5 2 0
19768 4 6 1 0
19769 6 7 1 0
19770 6 8 1 0
19771 8 9 1 0
19772 9 10 2 0
19773 9 11 2 0
19774 9 12 1 0
19775 12 13 2 0
19776 13 14 1 0
19777 14 15 2 0
19778 15 16 1 0
19779 16 17 2 0
19780 17 18 1 0
19781 18 19 3 0
19782 2 20 1 0
19783 20 21 2 0
19784 20 22 1 0
19785 17 12 1 0
19786 M END
19787 $$$$
19788
19789 RDKit 2D
19790
19791 22 22 0 0 0 0 0 0 0 0999 V2000
19792 -2.8945 -1.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19793 -1.4657 -1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19794 -0.3557 -2.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19795 1.0730 -2.0126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19796 -0.6745 -3.9352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19797 -1.1470 0.0052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19798 -2.2570 1.0141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19799 -1.9382 2.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19800 -3.6857 0.5573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19801 -4.7957 1.5662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19802 -6.2245 1.1094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19803 0.2818 0.4620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19804 -0.1751 1.8908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19805 0.7386 -0.9667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19806 1.7105 0.9189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19807 2.0293 2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19808 3.4580 2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19809 4.5680 1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19810 4.2492 0.3668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19811 2.8205 -0.0901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19812 2.5017 -1.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19813 2.1830 -3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19814 1 2 1 0
19815 2 3 1 0
19816 3 4 2 0
19817 3 5 1 0
19818 2 6 1 0
19819 6 7 1 0
19820 7 8 2 0
19821 7 9 1 0
19822 9 10 1 0
19823 10 11 1 0
19824 6 12 1 0
19825 12 13 2 0
19826 12 14 2 0
19827 12 15 1 0
19828 15 16 2 0
19829 16 17 1 0
19830 17 18 2 0
19831 18 19 1 0
19832 19 20 2 0
19833 20 21 1 0
19834 21 22 3 0
19835 20 15 1 0
19836 M END
19837 $$$$
19838
19839 RDKit 2D
19840
19841 22 22 0 0 0 0 0 0 0 0999 V2000
19842 6.8922 -1.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19843 5.5430 -0.5268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19844 4.3007 -1.3675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19845 2.9515 -0.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19846 2.8447 0.7842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19847 1.7093 -1.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19848 0.3601 -0.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19849 -0.8822 -1.7377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19850 -2.2314 -1.0822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19851 -2.8869 -2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19852 -1.5759 0.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19853 -3.5806 -0.4267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19854 -4.8229 -1.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19855 -6.1720 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19856 -6.2789 0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19857 -5.0366 1.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19858 -3.6875 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19859 -2.4452 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19860 -1.2029 2.7508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19861 5.4361 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19862 4.0869 1.6249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19863 6.6784 1.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19864 1 2 1 0
19865 2 3 1 0
19866 3 4 1 0
19867 4 5 2 0
19868 4 6 1 0
19869 6 7 1 0
19870 7 8 1 0
19871 8 9 1 0
19872 9 10 2 0
19873 9 11 2 0
19874 9 12 1 0
19875 12 13 2 0
19876 13 14 1 0
19877 14 15 2 0
19878 15 16 1 0
19879 16 17 2 0
19880 17 18 1 0
19881 18 19 3 0
19882 2 20 1 0
19883 20 21 2 0
19884 20 22 1 0
19885 17 12 1 0
19886 M END
19887 $$$$
19888
19889 RDKit 2D
19890
19891 19 19 0 0 0 0 0 0 0 0999 V2000
19892 3.2130 -2.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19893 1.7257 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19894 0.8132 -3.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19895 1.1511 -0.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19896 2.0636 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19897 3.5509 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19898 4.4635 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19899 5.9507 1.3571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19900 -0.3362 -0.4386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19901 -0.5313 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19902 -0.1411 1.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19903 -1.8235 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19904 -2.7360 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19905 -4.2233 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19906 -4.7980 0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19907 -3.8854 1.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19908 -2.3982 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19909 -1.4856 2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19910 -0.5730 3.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19911 1 2 1 0
19912 2 3 1 0
19913 2 4 1 0
19914 4 5 1 0
19915 5 6 1 0
19916 6 7 1 0
19917 7 8 1 0
19918 4 9 1 0
19919 9 10 2 0
19920 9 11 2 0
19921 9 12 1 0
19922 12 13 2 0
19923 13 14 1 0
19924 14 15 2 0
19925 15 16 1 0
19926 16 17 2 0
19927 17 18 1 0
19928 18 19 3 0
19929 17 12 1 0
19930 M END
19931 $$$$
19932
19933 RDKit 2D
19934
19935 19 19 0 0 0 0 0 0 0 0999 V2000
19936 7.6635 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19937 6.2619 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19938 6.0236 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19939 5.0984 -0.6991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19940 3.6968 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19941 2.5333 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19942 1.1317 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19943 -0.0318 -1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19944 -1.4334 -0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19945 -1.9676 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19946 -0.8993 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19947 -2.8351 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19948 -3.9985 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19949 -5.4002 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19950 -5.6384 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19951 -4.4750 1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19952 -3.0734 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19953 -1.9099 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19954 -0.7465 2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19955 1 2 1 0
19956 2 3 1 0
19957 2 4 1 0
19958 4 5 1 0
19959 5 6 1 0
19960 6 7 1 0
19961 7 8 1 0
19962 8 9 1 0
19963 9 10 2 0
19964 9 11 2 0
19965 9 12 1 0
19966 12 13 2 0
19967 13 14 1 0
19968 14 15 2 0
19969 15 16 1 0
19970 16 17 2 0
19971 17 18 1 0
19972 18 19 3 0
19973 17 12 1 0
19974 M END
19975 $$$$
19976
19977 RDKit 2D
19978
19979 18 18 0 0 0 0 0 0 0 0999 V2000
19980 3.7638 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19981 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19982 1.4926 -2.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19983 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19984 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19985 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19986 4.5780 2.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19987 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19988 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19989 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19990 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19991 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19992 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19993 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19994 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19995 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19996 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19997 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19998 1 2 1 0
19999 2 3 1 0
20000 2 4 1 0
20001 4 5 1 0
20002 5 6 1 0
20003 6 7 1 0
20004 4 8 1 0
20005 8 9 2 0
20006 8 10 2 0
20007 8 11 1 0
20008 11 12 2 0
20009 12 13 1 0
20010 13 14 2 0
20011 14 15 1 0
20012 15 16 2 0
20013 16 17 1 0
20014 17 18 3 0
20015 16 11 1 0
20016 M END
20017 $$$$
20018
20019 RDKit 2D
20020
20021 18 18 0 0 0 0 0 0 0 0999 V2000
20022 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20023 5.5839 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20024 5.9761 -1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20025 4.1339 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20026 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20027 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20028 0.5685 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20029 -0.8815 -0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20030 -1.2658 -2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20031 -0.4972 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20032 -2.3314 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20033 -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20034 -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20035 -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20036 -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20037 -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20038 -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20039 -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20040 1 2 1 0
20041 2 3 1 0
20042 2 4 1 0
20043 4 5 1 0
20044 5 6 1 0
20045 6 7 1 0
20046 7 8 1 0
20047 8 9 2 0
20048 8 10 2 0
20049 8 11 1 0
20050 11 12 2 0
20051 12 13 1 0
20052 13 14 2 0
20053 14 15 1 0
20054 15 16 2 0
20055 16 17 1 0
20056 17 18 3 0
20057 16 11 1 0
20058 M END
20059 $$$$
20060
20061 RDKit 2D
20062
20063 21 21 0 0 0 0 0 0 0 0999 V2000
20064 2.0693 -2.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20065 0.6318 -2.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20066 -0.4579 -3.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20067 0.2838 -0.9236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20068 1.3735 0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20069 2.8111 -0.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20070 3.9007 0.7099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20071 5.3383 0.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20072 6.4279 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20073 7.8655 0.8843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20074 -1.1537 -0.4954 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20075 -1.5820 -1.9330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20076 -0.7255 0.9422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20077 -2.5913 -0.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20078 -3.6810 -1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20079 -5.1185 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20080 -5.4665 0.7893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20081 -4.3768 1.8201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20082 -2.9392 1.3919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20083 -1.8496 2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20084 -0.7599 3.4536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20085 1 2 1 0
20086 2 3 1 0
20087 2 4 1 0
20088 4 5 1 0
20089 5 6 1 0
20090 6 7 1 0
20091 7 8 1 0
20092 8 9 1 0
20093 9 10 1 0
20094 4 11 1 0
20095 11 12 2 0
20096 11 13 2 0
20097 11 14 1 0
20098 14 15 2 0
20099 15 16 1 0
20100 16 17 2 0
20101 17 18 1 0
20102 18 19 2 0
20103 19 20 1 0
20104 20 21 3 0
20105 19 14 1 0
20106 M END
20107 $$$$
20108
20109 RDKit 2D
20110
20111 21 21 0 0 0 0 0 0 0 0999 V2000
20112 -6.5702 2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20113 -5.4811 1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20114 -5.8299 -0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20115 -4.0433 1.4441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20116 -2.9543 0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20117 -1.5164 0.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20118 -0.4274 -0.1916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20119 -0.7762 -1.6505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20120 -2.2140 -2.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20121 -2.5628 -3.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20122 1.0104 0.2358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20123 0.5830 1.6736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20124 1.4378 -1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20125 2.4482 0.6632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20126 2.7970 2.1221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20127 4.2349 2.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20128 5.3239 1.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20129 4.9751 0.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20130 3.5373 -0.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20131 3.1885 -1.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20132 2.8397 -3.2861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20133 1 2 1 0
20134 2 3 1 0
20135 2 4 1 0
20136 4 5 1 0
20137 5 6 1 0
20138 6 7 1 0
20139 7 8 1 0
20140 8 9 1 0
20141 9 10 1 0
20142 7 11 1 0
20143 11 12 2 0
20144 11 13 2 0
20145 11 14 1 0
20146 14 15 2 0
20147 15 16 1 0
20148 16 17 2 0
20149 17 18 1 0
20150 18 19 2 0
20151 19 20 1 0
20152 20 21 3 0
20153 19 14 1 0
20154 M END
20155 $$$$
20156
20157 RDKit 2D
20158
20159 21 21 0 0 0 0 0 0 0 0999 V2000
20160 9.1971 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20161 7.8118 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20162 7.6174 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20163 6.6209 -0.5392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20164 5.2356 0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20165 4.0448 -0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20166 2.6595 -0.3007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20167 1.4686 -1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20168 0.0833 -0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20169 -1.1075 -1.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20170 -2.4928 -0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20171 -3.0681 -2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20172 -1.9175 0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20173 -3.8781 -0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20174 -5.0690 -1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20175 -6.4543 -0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20176 -6.6487 0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20177 -5.4579 1.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20178 -4.0726 1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20179 -2.8817 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20180 -1.6908 2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20181 1 2 1 0
20182 2 3 1 0
20183 2 4 1 0
20184 4 5 1 0
20185 5 6 1 0
20186 6 7 1 0
20187 7 8 1 0
20188 8 9 1 0
20189 9 10 1 0
20190 10 11 1 0
20191 11 12 2 0
20192 11 13 2 0
20193 11 14 1 0
20194 14 15 2 0
20195 15 16 1 0
20196 16 17 2 0
20197 17 18 1 0
20198 18 19 2 0
20199 19 20 1 0
20200 20 21 3 0
20201 19 14 1 0
20202 M END
20203 $$$$
20204
20205 RDKit 2D
20206
20207 19 19 0 0 0 0 0 0 0 0999 V2000
20208 -3.5579 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20209 -2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20210 -1.3122 2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20211 -1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20212 -2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20213 -3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20214 -4.2953 -2.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20215 -4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20216 0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20217 0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20218 0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20219 1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20220 2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20221 3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20222 4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20223 3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20224 2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20225 1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20226 0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20227 1 2 1 0
20228 2 3 2 0
20229 2 4 1 0
20230 4 5 1 0
20231 5 6 1 0
20232 6 7 1 0
20233 6 8 2 0
20234 4 9 1 0
20235 9 10 2 0
20236 9 11 2 0
20237 9 12 1 0
20238 12 13 2 0
20239 13 14 1 0
20240 14 15 2 0
20241 15 16 1 0
20242 16 17 2 0
20243 17 18 1 0
20244 18 19 3 0
20245 17 12 1 0
20246 M END
20247 $$$$
20248
20249 RDKit 2D
20250
20251 19 19 0 0 0 0 0 0 0 0999 V2000
20252 6.5842 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20253 5.5190 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20254 5.9010 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20255 4.0718 0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20256 3.0065 -0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20257 1.5593 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20258 1.1773 1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20259 0.4941 -1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20260 -0.9531 -0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20261 -1.3475 -2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20262 -0.5586 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20263 -2.4003 -0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20264 -3.4655 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20265 -4.9127 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20266 -5.2947 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20267 -4.2295 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20268 -2.7823 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20269 -1.7171 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20270 -0.6519 3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20271 1 2 1 0
20272 2 3 2 0
20273 2 4 1 0
20274 4 5 1 0
20275 5 6 1 0
20276 6 7 2 0
20277 6 8 1 0
20278 8 9 1 0
20279 9 10 2 0
20280 9 11 2 0
20281 9 12 1 0
20282 12 13 2 0
20283 13 14 1 0
20284 14 15 2 0
20285 15 16 1 0
20286 16 17 2 0
20287 17 18 1 0
20288 18 19 3 0
20289 17 12 1 0
20290 M END
20291 $$$$
20292
20293 RDKit 2D
20294
20295 19 19 0 0 0 0 0 0 0 0999 V2000
20296 -0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20297 -1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20298 -2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20299 -3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20300 -4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20301 -3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20302 -2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20303 -1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20304 -0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20305 -0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20306 -0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20307 1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20308 2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20309 3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20310 4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20311 4.2953 -2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20312 2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20313 1.3122 2.9357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20314 3.5579 1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20315 1 2 3 0
20316 2 3 1 0
20317 3 4 2 0
20318 4 5 1 0
20319 5 6 2 0
20320 6 7 1 0
20321 7 8 2 0
20322 8 9 1 0
20323 9 10 2 0
20324 9 11 2 0
20325 9 12 1 0
20326 12 13 1 0
20327 13 14 1 0
20328 14 15 2 0
20329 14 16 1 0
20330 12 17 1 0
20331 17 18 2 0
20332 17 19 1 0
20333 8 3 1 0
20334 M END
20335 $$$$
20336
20337 RDKit 2D
20338
20339 19 19 0 0 0 0 0 0 0 0999 V2000
20340 1.2232 -1.8748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20341 -0.2279 -1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20342 -1.6791 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20343 -2.7335 -2.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20344 -4.1846 -1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20345 -4.5814 -0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20346 -3.5271 0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20347 -2.0759 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20348 -1.0215 1.3980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20349 -2.0885 2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20350 0.0454 0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20351 0.0328 2.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20352 1.4840 2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20353 2.5384 3.1522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20354 1.8808 0.6387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20355 3.3319 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20356 3.7287 -1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20357 2.6744 -2.2544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20358 5.1799 -1.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20359 1 2 3 0
20360 2 3 1 0
20361 3 4 2 0
20362 4 5 1 0
20363 5 6 2 0
20364 6 7 1 0
20365 7 8 2 0
20366 8 9 1 0
20367 9 10 2 0
20368 9 11 2 0
20369 9 12 1 0
20370 12 13 2 3
20371 13 14 1 0
20372 13 15 1 0
20373 15 16 1 0
20374 16 17 1 0
20375 17 18 2 0
20376 17 19 1 0
20377 8 3 1 0
20378 M END
20379 $$$$
20380
20381 RDKit 2D
20382
20383 19 19 0 0 0 0 0 0 0 0999 V2000
20384 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20385 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20386 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20387 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20388 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20389 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20390 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20391 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20392 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20393 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20394 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20395 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20396 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20397 1.1773 -1.1673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20398 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20399 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20400 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20401 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20402 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20403 1 2 3 0
20404 2 3 1 0
20405 3 4 2 0
20406 4 5 1 0
20407 5 6 2 0
20408 6 7 1 0
20409 7 8 2 0
20410 8 9 1 0
20411 9 10 2 0
20412 9 11 2 0
20413 9 12 1 0
20414 12 13 1 0
20415 13 14 2 0
20416 13 15 1 0
20417 15 16 1 0
20418 16 17 1 0
20419 17 18 2 0
20420 17 19 1 0
20421 8 3 1 0
20422 M END
20423 $$$$
20424
20425 RDKit 2D
20426
20427 21 21 0 0 0 0 0 0 0 0999 V2000
20428 -4.9149 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20429 -3.8794 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20430 -4.3015 -0.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20431 -2.4218 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20432 -1.9997 2.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20433 -1.3863 0.1088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20434 -1.8084 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20435 -0.7730 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20436 0.6846 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20437 -1.1951 -3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20438 0.0713 0.4629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20439 -0.2828 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20440 0.4254 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20441 1.5289 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20442 1.9510 2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20443 3.4086 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20444 4.4441 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20445 4.0220 0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20446 2.5644 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20447 2.1423 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20448 1.7201 -3.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20449 1 2 1 0
20450 2 3 1 0
20451 2 4 1 0
20452 4 5 2 0
20453 4 6 1 0
20454 6 7 1 0
20455 7 8 1 0
20456 8 9 2 0
20457 8 10 1 0
20458 6 11 1 0
20459 11 12 2 0
20460 11 13 2 0
20461 11 14 1 0
20462 14 15 2 0
20463 15 16 1 0
20464 16 17 2 0
20465 17 18 1 0
20466 18 19 2 0
20467 19 20 1 0
20468 20 21 3 0
20469 19 14 1 0
20470 M END
20471 $$$$
20472
20473 RDKit 2D
20474
20475 21 21 0 0 0 0 0 0 0 0999 V2000
20476 1.7582 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20477 0.8063 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20478 -0.6736 -2.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20479 -1.6255 -1.3347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20480 -2.7847 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20481 -0.4662 -0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20482 -2.5773 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20483 -4.0572 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20484 -5.0091 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20485 -4.4811 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20486 -3.0012 2.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20487 -2.0493 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20488 -0.5694 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20489 0.9105 1.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20490 1.3343 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20491 0.3825 0.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20492 2.8142 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20493 3.3423 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20494 4.8222 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20495 5.7741 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20496 5.3502 2.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20497 1 2 1 0
20498 2 3 1 0
20499 3 4 1 0
20500 4 5 2 0
20501 4 6 2 0
20502 4 7 1 0
20503 7 8 2 0
20504 8 9 1 0
20505 9 10 2 0
20506 10 11 1 0
20507 11 12 2 0
20508 12 13 1 0
20509 13 14 3 0
20510 2 15 1 0
20511 15 16 2 0
20512 15 17 1 0
20513 17 18 1 0
20514 18 19 1 0
20515 19 20 2 0
20516 19 21 1 0
20517 12 7 1 0
20518 M END
20519 $$$$
20520
20521 RDKit 2D
20522
20523 20 20 0 0 0 0 0 0 0 0999 V2000
20524 -1.5836 -3.5427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20525 -2.1780 -2.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20526 -2.7725 -0.7883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20527 -4.2624 -0.6145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20528 -4.8568 0.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20529 -3.9614 1.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20530 -2.4715 1.7923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20531 -1.8770 0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20532 -0.3871 0.2413 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20533 -0.2134 1.7312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20534 -0.5609 -1.2486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20535 1.1028 0.0676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20536 1.6972 -1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20537 3.1871 -1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20538 4.0826 -0.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20539 3.7816 -2.8606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20540 1.9982 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20541 1.4037 2.6481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20542 3.4881 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20543 4.3835 2.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20544 1 2 3 0
20545 2 3 1 0
20546 3 4 2 0
20547 4 5 1 0
20548 5 6 2 0
20549 6 7 1 0
20550 7 8 2 0
20551 8 9 1 0
20552 9 10 2 0
20553 9 11 2 0
20554 9 12 1 0
20555 12 13 1 0
20556 13 14 1 0
20557 14 15 2 0
20558 14 16 1 0
20559 12 17 1 0
20560 17 18 2 0
20561 17 19 1 0
20562 19 20 1 0
20563 8 3 1 0
20564 M END
20565 $$$$
20566
20567 RDKit 2D
20568
20569 20 20 0 0 0 0 0 0 0 0999 V2000
20570 -0.9606 -3.0252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20571 -2.1001 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20572 -3.2396 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20573 -4.6542 -1.5734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20574 -5.7937 -0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20575 -5.5187 0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20576 -4.1042 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20577 -2.9646 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20578 -1.5501 0.8994 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20579 -2.0493 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20580 -1.0510 -0.5151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20581 -0.1356 1.3986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20582 1.0039 0.4231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20583 2.4184 0.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20584 2.6934 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20585 3.5580 -0.0532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20586 4.9725 0.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20587 6.1120 -0.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20588 5.8370 -2.0041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20589 7.5265 -0.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20590 1 2 3 0
20591 2 3 1 0
20592 3 4 2 0
20593 4 5 1 0
20594 5 6 2 0
20595 6 7 1 0
20596 7 8 2 0
20597 8 9 1 0
20598 9 10 2 0
20599 9 11 2 0
20600 9 12 1 0
20601 12 13 1 0
20602 13 14 1 0
20603 14 15 2 0
20604 14 16 1 0
20605 16 17 1 0
20606 17 18 1 0
20607 18 19 2 0
20608 18 20 1 0
20609 8 3 1 0
20610 M END
20611 $$$$
20612
20613 RDKit 2D
20614
20615 19 19 0 0 0 0 0 0 0 0999 V2000
20616 -0.9589 -3.5522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20617 -1.7047 -2.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20618 -2.4505 -0.9492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20619 -3.9505 -0.9444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20620 -4.6962 0.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20621 -3.9420 1.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20622 -2.4420 1.6488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20623 -1.6963 0.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20624 -0.1963 0.3425 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20625 -0.1914 1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20626 -0.2011 -1.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20627 1.3037 0.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20628 2.0495 -0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20629 3.5495 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20630 4.3037 0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20631 4.2953 -2.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20632 2.0579 1.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20633 3.5579 1.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20634 1.3122 2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20635 1 2 3 0
20636 2 3 1 0
20637 3 4 2 0
20638 4 5 1 0
20639 5 6 2 0
20640 6 7 1 0
20641 7 8 2 0
20642 8 9 1 0
20643 9 10 2 0
20644 9 11 2 0
20645 9 12 1 0
20646 12 13 1 0
20647 13 14 1 0
20648 14 15 2 0
20649 14 16 1 0
20650 12 17 1 0
20651 17 18 1 0
20652 17 19 2 0
20653 8 3 1 0
20654 M END
20655 $$$$
20656
20657 RDKit 2D
20658
20659 19 19 0 0 0 0 0 0 0 0999 V2000
20660 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20661 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20662 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20663 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20664 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20665 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20666 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20667 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20668 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20669 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20670 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20671 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20672 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20673 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20674 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20675 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20676 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20677 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20678 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20679 1 2 3 0
20680 2 3 1 0
20681 3 4 2 0
20682 4 5 1 0
20683 5 6 2 0
20684 6 7 1 0
20685 7 8 2 0
20686 8 9 1 0
20687 9 10 2 0
20688 9 11 2 0
20689 9 12 1 0
20690 12 13 1 0
20691 13 14 2 0
20692 13 15 1 0
20693 15 16 1 0
20694 16 17 1 0
20695 17 18 2 0
20696 17 19 1 0
20697 8 3 1 0
20698 M END
20699 $$$$
20700
20701 RDKit 2D
20702
20703 21 21 0 0 0 0 0 0 0 0999 V2000
20704 3.6833 -1.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20705 3.1788 0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20706 1.7032 0.3807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20707 0.7321 -0.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20708 1.2366 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20709 2.7122 -2.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20710 0.2655 -3.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20711 -0.7435 -0.4931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20712 -1.0129 -1.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20713 -0.4741 0.9825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20714 -2.2191 -0.2237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20715 -3.1902 -1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20716 -4.6658 -1.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20717 -5.1703 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20718 -4.1992 1.4584 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20719 -2.7236 1.1889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20720 -1.7525 2.3322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20721 -0.7814 3.4754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20722 4.1499 1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20723 5.6256 0.9851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20724 3.6455 2.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20725 1 2 1 0
20726 2 3 1 0
20727 3 4 1 0
20728 4 5 1 0
20729 5 6 1 0
20730 5 7 2 0
20731 4 8 1 0
20732 8 9 2 0
20733 8 10 2 0
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20735 11 12 2 0
20736 12 13 1 0
20737 13 14 2 0
20738 14 15 1 0
20739 15 16 2 0
20740 16 17 1 0
20741 17 18 3 0
20742 2 19 1 0
20743 19 20 2 0
20744 19 21 1 0
20745 16 11 1 0
20746 M END
20747 $$$$
20748
20749 RDKit 2D
20750
20751 21 21 0 0 0 0 0 0 0 0999 V2000
20752 5.8742 1.7611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20753 4.9038 0.6172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20754 3.4280 0.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20755 2.4577 -0.2583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20756 0.9819 0.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20757 0.4765 1.4223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20758 0.0116 -1.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20759 -1.4642 -0.8655 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20760 -1.7326 -2.3412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20761 -1.1958 0.6103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20762 -2.9400 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20763 -3.9103 -1.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20764 -5.3861 -1.4726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20765 -5.8916 -0.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20766 -4.9213 1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20767 -3.4455 0.8152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20768 -2.4751 1.9591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20769 -1.5048 3.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20770 5.4093 -0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20771 4.4390 -1.9390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20772 6.8851 -1.0635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20773 1 2 1 0
20774 2 3 1 0
20775 3 4 1 0
20776 4 5 1 0
20777 5 6 2 0
20778 5 7 1 0
20779 7 8 1 0
20780 8 9 2 0
20781 8 10 2 0
20782 8 11 1 0
20783 11 12 2 0
20784 12 13 1 0
20785 13 14 2 0
20786 14 15 1 0
20787 15 16 2 0
20788 16 17 1 0
20789 17 18 3 0
20790 2 19 1 0
20791 19 20 2 0
20792 19 21 1 0
20793 16 11 1 0
20794 M END
20795 $$$$
20796
20797 RDKit 2D
20798
20799 18 18 0 0 0 0 0 0 0 0999 V2000
20800 -1.2394 -2.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20801 -1.0889 -0.7277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20802 -2.3061 0.1488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20803 -3.6738 -0.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20804 -4.8911 0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20805 -6.2588 -0.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20806 -4.7406 1.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20807 0.2789 -0.1119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20808 -0.3370 1.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20809 0.8947 -1.4796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20810 1.6466 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20811 1.7971 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20812 3.1648 2.6123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20813 4.3821 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20814 4.2316 0.2433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20815 2.8638 -0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20816 2.7133 -1.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20817 2.5628 -3.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20818 1 2 1 0
20819 2 3 1 0
20820 3 4 1 0
20821 4 5 1 0
20822 5 6 1 0
20823 5 7 2 0
20824 2 8 1 0
20825 8 9 2 0
20826 8 10 2 0
20827 8 11 1 0
20828 11 12 2 0
20829 12 13 1 0
20830 13 14 2 0
20831 14 15 1 0
20832 15 16 2 0
20833 16 17 1 0
20834 17 18 3 0
20835 16 11 1 0
20836 M END
20837 $$$$
20838
20839 RDKit 2D
20840
20841 18 18 0 0 0 0 0 0 0 0999 V2000
20842 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20843 5.8335 -0.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20844 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20845 3.2896 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20846 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20847 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20848 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20849 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20850 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20851 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20852 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20853 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20854 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20855 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20856 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20857 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20858 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20859 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20860 1 2 1 0
20861 2 3 1 0
20862 3 4 1 0
20863 4 5 1 0
20864 5 6 2 0
20865 5 7 1 0
20866 7 8 1 0
20867 8 9 2 0
20868 8 10 2 0
20869 8 11 1 0
20870 11 12 2 0
20871 12 13 1 0
20872 13 14 2 0
20873 14 15 1 0
20874 15 16 2 0
20875 16 17 1 0
20876 17 18 3 0
20877 16 11 1 0
20878 M END
20879 $$$$
20880
20881 RDKit 2D
20882
20883 20 20 0 0 0 0 0 0 0 0999 V2000
20884 -0.4500 -3.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20885 -1.4694 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20886 -2.4888 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20887 -3.9514 -1.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20888 -4.9708 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20889 -4.5275 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20890 -3.0649 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20891 -2.0455 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20892 -0.5828 0.5336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20893 -0.9154 1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20894 -0.2502 -0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20895 0.8798 0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20896 1.8992 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20897 3.3619 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20898 4.3812 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20899 3.9380 -2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20900 5.8439 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20901 1.3231 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20902 0.3038 3.3996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20903 2.7858 2.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20904 1 2 3 0
20905 2 3 1 0
20906 3 4 2 0
20907 4 5 1 0
20908 5 6 2 0
20909 6 7 1 0
20910 7 8 2 0
20911 8 9 1 0
20912 9 10 2 0
20913 9 11 2 0
20914 9 12 1 0
20915 12 13 1 0
20916 13 14 1 0
20917 14 15 1 0
20918 15 16 2 0
20919 15 17 1 0
20920 12 18 1 0
20921 18 19 2 0
20922 18 20 1 0
20923 8 3 1 0
20924 M END
20925 $$$$
20926
20927 RDKit 2D
20928
20929 20 20 0 0 0 0 0 0 0 0999 V2000
20930 0.9281 -1.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20931 -0.5516 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20932 -2.0313 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20933 -2.9841 -2.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20934 -4.4638 -2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20935 -4.9907 -0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20936 -4.0378 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20937 -2.5581 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20938 -1.6052 1.3203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20939 -2.7637 2.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20940 -0.4467 0.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20941 -0.6523 2.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20942 0.8274 2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20943 1.7802 3.3913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20944 1.3542 0.8284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20945 2.8339 0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20946 3.3607 -0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20947 4.8404 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20948 5.7933 0.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20949 5.3672 -2.4725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20950 1 2 3 0
20951 2 3 1 0
20952 3 4 2 0
20953 4 5 1 0
20954 5 6 2 0
20955 6 7 1 0
20956 7 8 2 0
20957 8 9 1 0
20958 9 10 2 0
20959 9 11 2 0
20960 9 12 1 0
20961 12 13 2 3
20962 13 14 1 0
20963 13 15 1 0
20964 15 16 1 0
20965 16 17 1 0
20966 17 18 1 0
20967 18 19 2 0
20968 18 20 1 0
20969 8 3 1 0
20970 M END
20971 $$$$
20972
20973 RDKit 2D
20974
20975 20 20 0 0 0 0 0 0 0 0999 V2000
20976 -0.7831 -2.8755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20977 -1.9492 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20978 -3.1153 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20979 -4.5154 -1.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20980 -5.6815 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20981 -5.4474 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20982 -4.0472 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20983 -2.8812 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20984 -1.4810 1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
20985 -2.0191 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20986 -0.9429 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20987 -0.0808 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20988 1.0852 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20989 0.8511 -0.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20990 2.4854 1.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20991 3.6515 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20992 5.0516 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20993 6.2177 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20994 5.9836 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20995 7.6179 0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20996 1 2 3 0
20997 2 3 1 0
20998 3 4 2 0
20999 4 5 1 0
21000 5 6 2 0
21001 6 7 1 0
21002 7 8 2 0
21003 8 9 1 0
21004 9 10 2 0
21005 9 11 2 0
21006 9 12 1 0
21007 12 13 1 0
21008 13 14 2 0
21009 13 15 1 0
21010 15 16 1 0
21011 16 17 1 0
21012 17 18 1 0
21013 18 19 2 0
21014 18 20 1 0
21015 8 3 1 0
21016 M END
21017 $$$$
21018
21019 RDKit 2D
21020
21021 20 20 0 0 0 0 0 0 0 0999 V2000
21022 -0.4500 -3.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21023 -1.4694 -2.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21024 -2.4888 -1.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21025 -3.9514 -1.5646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21026 -4.9708 -0.4642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21027 -4.5275 0.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21028 -3.0649 1.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21029 -2.0455 0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21030 -0.5828 0.5336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21031 -0.9154 1.9962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21032 -0.2502 -0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21033 0.8798 0.8662 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21034 1.8992 -0.2342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21035 3.3619 0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21036 4.3812 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21037 3.9380 -2.4350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21038 5.8439 -0.6694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21039 1.3231 2.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21040 2.7858 2.6318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21041 0.3038 3.3996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21042 1 2 3 0
21043 2 3 1 0
21044 3 4 2 0
21045 4 5 1 0
21046 5 6 2 0
21047 6 7 1 0
21048 7 8 2 0
21049 8 9 1 0
21050 9 10 2 0
21051 9 11 2 0
21052 9 12 1 0
21053 12 13 1 0
21054 13 14 1 0
21055 14 15 1 0
21056 15 16 2 0
21057 15 17 1 0
21058 12 18 1 0
21059 18 19 1 0
21060 18 20 2 0
21061 8 3 1 0
21062 M END
21063 $$$$
21064
21065 RDKit 2D
21066
21067 20 20 0 0 0 0 0 0 0 0999 V2000
21068 -0.7831 -2.8755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21069 -1.9492 -1.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21070 -3.1153 -0.9884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21071 -4.5154 -1.5265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21072 -5.6815 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21073 -5.4474 0.8986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21074 -4.0472 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21075 -2.8812 0.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21076 -1.4810 1.0313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21077 -2.0191 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21078 -0.9429 -0.3689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21079 -0.0808 1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21080 1.0852 0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21081 0.8511 -0.8558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21082 2.4854 1.1639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21083 3.6515 0.2204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21084 5.0516 0.7584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21085 6.2177 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21086 5.9836 -1.6667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21087 7.6179 0.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21088 1 2 3 0
21089 2 3 1 0
21090 3 4 2 0
21091 4 5 1 0
21092 5 6 2 0
21093 6 7 1 0
21094 7 8 2 0
21095 8 9 1 0
21096 9 10 2 0
21097 9 11 2 0
21098 9 12 1 0
21099 12 13 1 0
21100 13 14 2 0
21101 13 15 1 0
21102 15 16 1 0
21103 16 17 1 0
21104 17 18 1 0
21105 18 19 2 0
21106 18 20 1 0
21107 8 3 1 0
21108 M END
21109 $$$$
21110
21111 RDKit 2D
21112
21113 21 21 0 0 0 0 0 0 0 0999 V2000
21114 -0.9190 -3.4930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21115 -1.9288 -2.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21116 -2.9386 -1.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21117 -4.4041 -1.5946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21118 -5.4139 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21119 -4.9582 0.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21120 -3.4927 1.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21121 -2.4829 0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21122 -1.0174 0.4744 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21123 -1.3374 1.9399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21124 -0.6975 -0.9911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21125 0.4480 0.7943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21126 1.4578 -0.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21127 2.9233 0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21128 3.9331 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21129 5.3986 -0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21130 5.8543 0.6448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21131 6.4084 -1.8934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21132 0.9037 2.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21133 -0.1061 3.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21134 2.3692 2.5433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21135 1 2 3 0
21136 2 3 1 0
21137 3 4 2 0
21138 4 5 1 0
21139 5 6 2 0
21140 6 7 1 0
21141 7 8 2 0
21142 8 9 1 0
21143 9 10 2 0
21144 9 11 2 0
21145 9 12 1 0
21146 12 13 1 0
21147 13 14 1 0
21148 14 15 1 0
21149 15 16 1 0
21150 16 17 2 0
21151 16 18 1 0
21152 12 19 1 0
21153 19 20 2 0
21154 19 21 1 0
21155 8 3 1 0
21156 M END
21157 $$$$
21158
21159 RDKit 2D
21160
21161 21 21 0 0 0 0 0 0 0 0999 V2000
21162 -0.9362 1.2681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21163 0.5629 1.3188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21164 2.0621 1.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21165 2.7678 2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21166 4.2669 2.7437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21167 5.0604 1.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21168 4.3547 0.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21169 2.8555 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21170 2.1498 -1.2271 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21171 3.4734 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21172 0.8262 -0.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21173 1.4441 -2.5508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21174 -0.0550 -2.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21175 -0.7608 -3.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21176 -0.8485 -1.3284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21177 -2.3476 -1.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21178 -3.1411 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21179 -4.6402 -0.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21180 -5.4336 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21181 -4.7279 2.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21182 -6.9328 1.0655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21183 1 2 3 0
21184 2 3 1 0
21185 3 4 2 0
21186 4 5 1 0
21187 5 6 2 0
21188 6 7 1 0
21189 7 8 2 0
21190 8 9 1 0
21191 9 10 2 0
21192 9 11 2 0
21193 9 12 1 0
21194 12 13 2 3
21195 13 14 1 0
21196 13 15 1 0
21197 15 16 1 0
21198 16 17 1 0
21199 17 18 1 0
21200 18 19 1 0
21201 19 20 2 0
21202 19 21 1 0
21203 8 3 1 0
21204 M END
21205 $$$$
21206
21207 RDKit 2D
21208
21209 21 21 0 0 0 0 0 0 0 0999 V2000
21210 -1.4325 -2.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21211 -2.5523 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21212 -3.6721 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21213 -5.0963 -1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21214 -6.2161 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21215 -5.9117 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21216 -4.4875 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21217 -3.3677 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21218 -1.9435 0.9864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21219 -2.4142 2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21220 -1.4727 -0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21221 -0.5192 1.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21222 0.6005 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21223 0.2961 -1.0097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21224 2.0248 0.9298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21225 3.1446 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21226 4.5688 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21227 5.6886 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21228 7.1128 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21229 7.4172 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21230 8.2326 -1.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21231 1 2 3 0
21232 2 3 1 0
21233 3 4 2 0
21234 4 5 1 0
21235 5 6 2 0
21236 6 7 1 0
21237 7 8 2 0
21238 8 9 1 0
21239 9 10 2 0
21240 9 11 2 0
21241 9 12 1 0
21242 12 13 1 0
21243 13 14 2 0
21244 13 15 1 0
21245 15 16 1 0
21246 16 17 1 0
21247 17 18 1 0
21248 18 19 1 0
21249 19 20 2 0
21250 19 21 1 0
21251 8 3 1 0
21252 M END
21253 $$$$
21254
21255 RDKit 2D
21256
21257 23 23 0 0 0 0 0 0 0 0999 V2000
21258 -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21259 -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21260 -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21261 -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21262 -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21263 -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21264 -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21265 -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21266 -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21267 -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21268 -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21269 -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21270 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21271 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21272 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21273 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21274 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21275 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21276 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21277 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21278 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21279 -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21280 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21281 1 2 3 0
21282 2 3 1 0
21283 3 4 2 0
21284 4 5 1 0
21285 5 6 2 0
21286 6 7 1 0
21287 7 8 2 0
21288 8 9 1 0
21289 9 10 2 0
21290 9 11 2 0
21291 9 12 1 0
21292 12 13 1 0
21293 13 14 1 0
21294 14 15 1 0
21295 15 16 1 0
21296 16 17 1 0
21297 16 18 1 0
21298 18 19 2 0
21299 18 20 1 0
21300 12 21 1 0
21301 21 22 2 0
21302 21 23 1 0
21303 8 3 1 0
21304 M END
21305 $$$$
21306
21307 RDKit 2D
21308
21309 23 23 0 0 0 0 0 0 0 0999 V2000
21310 -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21311 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21312 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21313 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21314 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21315 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21316 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21317 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21318 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21319 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21320 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21321 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21322 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21323 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21324 -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21325 -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21326 -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21327 -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21328 -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21329 -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21330 -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21331 -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21332 -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21333 1 2 3 0
21334 2 3 1 0
21335 3 4 2 0
21336 4 5 1 0
21337 5 6 2 0
21338 6 7 1 0
21339 7 8 2 0
21340 8 9 1 0
21341 9 10 2 0
21342 9 11 2 0
21343 9 12 1 0
21344 12 13 2 3
21345 13 14 1 0
21346 13 15 1 0
21347 15 16 1 0
21348 16 17 1 0
21349 17 18 1 0
21350 18 19 1 0
21351 19 20 1 0
21352 19 21 1 0
21353 21 22 2 0
21354 21 23 1 0
21355 8 3 1 0
21356 M END
21357 $$$$
21358
21359 RDKit 2D
21360
21361 23 23 0 0 0 0 0 0 0 0999 V2000
21362 -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21363 -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21364 -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21365 -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21366 -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21367 -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21368 -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21369 -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21370 -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21371 -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21372 -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21373 -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21374 -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21375 -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21376 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21377 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21378 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21379 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21380 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21381 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21382 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21383 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21384 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21385 1 2 3 0
21386 2 3 1 0
21387 3 4 2 0
21388 4 5 1 0
21389 5 6 2 0
21390 6 7 1 0
21391 7 8 2 0
21392 8 9 1 0
21393 9 10 2 0
21394 9 11 2 0
21395 9 12 1 0
21396 12 13 1 0
21397 13 14 2 0
21398 13 15 1 0
21399 15 16 1 0
21400 16 17 1 0
21401 17 18 1 0
21402 18 19 1 0
21403 19 20 1 0
21404 19 21 1 0
21405 21 22 2 0
21406 21 23 1 0
21407 8 3 1 0
21408 M END
21409 $$$$
21410
21411 RDKit 2D
21412
21413 23 23 0 0 0 0 0 0 0 0999 V2000
21414 -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21415 -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21416 -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21417 -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21418 -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21419 -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21420 -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21421 -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21422 -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21423 -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21424 -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21425 -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21426 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21427 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21428 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21429 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21430 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21431 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21432 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21433 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21434 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21435 -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21436 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21437 1 2 3 0
21438 2 3 1 0
21439 3 4 2 0
21440 4 5 1 0
21441 5 6 2 0
21442 6 7 1 0
21443 7 8 2 0
21444 8 9 1 0
21445 9 10 2 0
21446 9 11 2 0
21447 9 12 1 0
21448 12 13 1 0
21449 13 14 1 0
21450 14 15 1 0
21451 15 16 1 0
21452 16 17 1 0
21453 17 18 1 0
21454 18 19 2 0
21455 18 20 1 0
21456 13 21 1 0
21457 21 22 2 0
21458 21 23 1 0
21459 8 3 1 0
21460 M END
21461 $$$$
21462
21463 RDKit 2D
21464
21465 23 23 0 0 0 0 0 0 0 0999 V2000
21466 -1.6234 -3.2165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21467 -2.7658 -2.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21468 -3.9083 -1.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21469 -5.3213 -1.7759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21470 -6.4638 -0.8039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21471 -6.1932 0.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21472 -4.7802 1.1749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21473 -3.6378 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21474 -2.2248 0.7063 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21475 -2.7282 2.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21476 -1.7214 -0.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21477 -0.8118 1.2097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21478 -0.5412 2.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21479 0.8718 3.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21480 0.3307 0.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21481 1.7437 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21482 2.8862 -0.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21483 4.2992 0.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21484 5.4416 -0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21485 5.1711 -2.1748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21486 6.8546 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21487 7.1252 1.2794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21488 7.9971 -1.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21489 1 2 3 0
21490 2 3 1 0
21491 3 4 2 0
21492 4 5 1 0
21493 5 6 2 0
21494 6 7 1 0
21495 7 8 2 0
21496 8 9 1 0
21497 9 10 2 0
21498 9 11 2 0
21499 9 12 1 0
21500 12 13 1 0
21501 13 14 2 0
21502 12 15 1 0
21503 15 16 1 0
21504 16 17 1 0
21505 17 18 1 0
21506 18 19 1 0
21507 19 20 1 0
21508 19 21 1 0
21509 21 22 2 0
21510 21 23 1 0
21511 8 3 1 0
21512 M END
21513 $$$$
21514
21515 RDKit 2D
21516
21517 23 23 0 0 0 0 0 0 0 0999 V2000
21518 -1.4301 -2.7717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21519 -2.5898 -1.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21520 -3.7495 -0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21521 -5.1533 -1.3978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21522 -6.3130 -0.4464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21523 -6.0690 1.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21524 -4.6653 1.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21525 -3.5055 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21526 -2.1018 1.1397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21527 -2.6305 2.5434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21528 -1.5731 -0.2641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21529 -0.6981 1.6684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21530 0.4617 0.7171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21531 1.8654 1.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21532 3.0251 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21533 4.4289 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21534 5.5886 -0.1282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21535 6.9924 0.4006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21536 8.1521 -0.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21537 9.5558 -0.0221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21538 0.2177 -0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21539 -1.1861 -1.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21540 1.3774 -1.7143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21541 1 2 3 0
21542 2 3 1 0
21543 3 4 2 0
21544 4 5 1 0
21545 5 6 2 0
21546 6 7 1 0
21547 7 8 2 0
21548 8 9 1 0
21549 9 10 2 0
21550 9 11 2 0
21551 9 12 1 0
21552 12 13 1 0
21553 13 14 1 0
21554 14 15 1 0
21555 15 16 1 0
21556 16 17 1 0
21557 17 18 1 0
21558 18 19 1 0
21559 19 20 2 0
21560 13 21 1 0
21561 21 22 2 0
21562 21 23 1 0
21563 8 3 1 0
21564 M END
21565 $$$$
21566
21567 RDKit 2D
21568
21569 23 23 0 0 0 0 0 0 0 0999 V2000
21570 -1.3935 -3.4432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21571 -2.5166 -2.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21572 -3.6397 -1.4546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21573 -5.0623 -1.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21574 -6.1854 -0.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21575 -5.8858 0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21576 -4.4632 1.0095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21577 -3.3401 0.0152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21578 -1.9174 0.4906 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21579 -2.3929 1.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21580 -1.4420 -0.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21581 -0.4948 0.9661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21582 0.6283 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21583 2.0510 0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21584 3.1740 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21585 4.5967 -0.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21586 5.7198 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21587 7.1424 -0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21588 7.4420 0.8793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21589 8.2655 -1.5848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21590 -0.1952 2.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21591 -1.3183 3.4302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21592 1.2274 2.9113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21593 1 2 3 0
21594 2 3 1 0
21595 3 4 2 0
21596 4 5 1 0
21597 5 6 2 0
21598 6 7 1 0
21599 7 8 2 0
21600 8 9 1 0
21601 9 10 2 0
21602 9 11 2 0
21603 9 12 1 0
21604 12 13 1 0
21605 13 14 1 0
21606 14 15 1 0
21607 15 16 1 0
21608 16 17 1 0
21609 17 18 1 0
21610 18 19 2 0
21611 18 20 1 0
21612 12 21 1 0
21613 21 22 2 0
21614 21 23 1 0
21615 8 3 1 0
21616 M END
21617 $$$$
21618
21619 RDKit 2D
21620
21621 23 23 0 0 0 0 0 0 0 0999 V2000
21622 -0.2504 0.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21623 1.2242 1.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21624 2.6988 1.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21625 3.1981 2.9516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21626 4.6727 3.2265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21627 5.6480 2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21628 5.1487 0.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21629 3.6741 0.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21630 3.1749 -1.0169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21631 4.5893 -1.5162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21632 1.7604 -0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21633 2.6756 -2.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21634 1.2010 -2.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21635 0.7017 -4.1207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21636 0.2257 -1.5666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21637 -1.2489 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21638 -2.2243 -0.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21639 -3.6989 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21640 -4.6742 0.1629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21641 -6.1488 -0.1119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21642 -7.1241 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21643 -6.6249 2.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21644 -8.5987 0.7528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21645 1 2 3 0
21646 2 3 1 0
21647 3 4 2 0
21648 4 5 1 0
21649 5 6 2 0
21650 6 7 1 0
21651 7 8 2 0
21652 8 9 1 0
21653 9 10 2 0
21654 9 11 2 0
21655 9 12 1 0
21656 12 13 2 3
21657 13 14 1 0
21658 13 15 1 0
21659 15 16 1 0
21660 16 17 1 0
21661 17 18 1 0
21662 18 19 1 0
21663 19 20 1 0
21664 20 21 1 0
21665 21 22 2 0
21666 21 23 1 0
21667 8 3 1 0
21668 M END
21669 $$$$
21670
21671 RDKit 2D
21672
21673 23 23 0 0 0 0 0 0 0 0999 V2000
21674 -2.3215 -2.9173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21675 -3.4787 -1.9629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21676 -4.6359 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21677 -6.0410 -1.5335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21678 -7.1982 -0.5791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21679 -6.9503 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21680 -5.5452 1.4253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21681 -4.3880 0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21682 -2.9828 0.9958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21683 -3.5078 2.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21684 -2.4579 -0.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21685 -1.5777 1.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21686 -0.4205 0.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21687 -0.6684 -0.9129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21688 0.9847 1.0914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21689 2.1419 0.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21690 3.5470 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21691 4.7042 -0.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21692 6.1093 0.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21693 7.2665 -0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21694 8.6717 -0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21695 8.9196 1.2825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21696 9.8289 -1.1513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21697 1 2 3 0
21698 2 3 1 0
21699 3 4 2 0
21700 4 5 1 0
21701 5 6 2 0
21702 6 7 1 0
21703 7 8 2 0
21704 8 9 1 0
21705 9 10 2 0
21706 9 11 2 0
21707 9 12 1 0
21708 12 13 1 0
21709 13 14 2 0
21710 13 15 1 0
21711 15 16 1 0
21712 16 17 1 0
21713 17 18 1 0
21714 18 19 1 0
21715 19 20 1 0
21716 20 21 1 0
21717 21 22 2 0
21718 21 23 1 0
21719 8 3 1 0
21720 M END
21721 $$$$
21722
21723 RDKit 2D
21724
21725 19 19 0 0 0 0 0 0 0 0999 V2000
21726 5.9507 1.3571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21727 4.4635 1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21728 3.5509 0.3617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21729 2.0636 0.5568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21730 1.1511 -0.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21731 1.7257 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21732 3.2130 -2.2143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21733 0.8132 -3.2097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21734 -0.3362 -0.4386 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21735 -0.5313 -1.9259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21736 -0.1411 1.0487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21737 -1.8235 -0.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21738 -2.7360 -1.4340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21739 -4.2233 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21740 -4.7980 0.1466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21741 -3.8854 1.3371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21742 -2.3982 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21743 -1.4856 2.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21744 -0.5730 3.5230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21745 1 2 1 0
21746 2 3 1 0
21747 3 4 1 0
21748 4 5 1 0
21749 5 6 1 0
21750 6 7 1 0
21751 6 8 2 0
21752 5 9 1 0
21753 9 10 2 0
21754 9 11 2 0
21755 9 12 1 0
21756 12 13 2 0
21757 13 14 1 0
21758 14 15 2 0
21759 15 16 1 0
21760 16 17 2 0
21761 17 18 1 0
21762 18 19 3 0
21763 17 12 1 0
21764 M END
21765 $$$$
21766
21767 RDKit 2D
21768
21769 19 19 0 0 0 0 0 0 0 0999 V2000
21770 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21771 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21772 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21773 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21774 2.8449 -0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21775 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21776 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21777 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21778 -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21779 -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21780 -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21781 -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21782 -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21783 -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21784 -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21785 -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21786 -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21787 -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21788 -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21789 1 2 1 0
21790 2 3 1 0
21791 3 4 1 0
21792 4 5 1 0
21793 5 6 1 0
21794 6 7 2 0
21795 6 8 1 0
21796 8 9 1 0
21797 9 10 2 0
21798 9 11 2 0
21799 9 12 1 0
21800 12 13 2 0
21801 13 14 1 0
21802 14 15 2 0
21803 15 16 1 0
21804 16 17 2 0
21805 17 18 1 0
21806 18 19 3 0
21807 17 12 1 0
21808 M END
21809 $$$$
21810
21811 RDKit 2D
21812
21813 23 23 0 0 0 0 0 0 0 0999 V2000
21814 -5.0309 0.5623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21815 -3.9459 1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21816 -2.8608 2.6337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21817 -4.9816 2.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21818 -2.9101 0.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21819 -1.4526 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21820 -1.0308 2.3069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21821 -0.4169 -0.2176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21822 -0.8387 -1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21823 -2.2962 -2.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21824 -2.7180 -3.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21825 -4.1756 -3.8055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21826 1.0406 0.1368 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21827 0.6862 1.5943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21828 1.3951 -1.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21829 2.4981 0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21830 2.9199 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21831 4.3775 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21832 5.4132 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21833 4.9914 -0.2393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21834 3.5339 -0.5938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21835 3.1121 -2.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21836 2.6903 -3.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21837 1 2 1 0
21838 2 3 1 0
21839 2 4 1 0
21840 2 5 1 0
21841 5 6 1 0
21842 6 7 2 0
21843 6 8 1 0
21844 8 9 1 0
21845 9 10 1 0
21846 10 11 1 0
21847 11 12 1 0
21848 8 13 1 0
21849 13 14 2 0
21850 13 15 2 0
21851 13 16 1 0
21852 16 17 2 0
21853 17 18 1 0
21854 18 19 2 0
21855 19 20 1 0
21856 20 21 2 0
21857 21 22 1 0
21858 22 23 3 0
21859 21 16 1 0
21860 M END
21861 $$$$
21862
21863 RDKit 2D
21864
21865 23 23 0 0 0 0 0 0 0 0999 V2000
21866 8.1481 -1.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21867 7.2569 0.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21868 6.3658 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21869 8.4635 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21870 6.0504 -0.7272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21871 4.6753 -0.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21872 4.5068 1.3627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21873 3.4687 -1.0190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21874 2.0937 -0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21875 0.8871 -1.3108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21876 -0.4880 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21877 -1.6945 -1.6027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21878 -3.0696 -1.0033 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21879 -3.6689 -2.3784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21880 -2.4703 0.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21881 -4.4447 -0.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21882 -5.6512 -1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21883 -7.0263 -0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21884 -7.1948 0.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21885 -5.9882 1.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21886 -4.6132 1.0865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21887 -3.4066 1.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21888 -2.2000 2.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21889 1 2 1 0
21890 2 3 1 0
21891 2 4 1 0
21892 2 5 1 0
21893 5 6 1 0
21894 6 7 2 0
21895 6 8 1 0
21896 8 9 1 0
21897 9 10 1 0
21898 10 11 1 0
21899 11 12 1 0
21900 12 13 1 0
21901 13 14 2 0
21902 13 15 2 0
21903 13 16 1 0
21904 16 17 2 0
21905 17 18 1 0
21906 18 19 2 0
21907 19 20 1 0
21908 20 21 2 0
21909 21 22 1 0
21910 22 23 3 0
21911 21 16 1 0
21912 M END
21913 $$$$
21914
21915 RDKit 2D
21916
21917 21 21 0 0 0 0 0 0 0 0999 V2000
21918 -1.5597 -3.4936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21919 -2.3802 -2.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21920 -3.2007 -0.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21921 -4.6984 -1.0649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21922 -5.5189 0.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21923 -4.8417 1.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21924 -3.3440 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21925 -2.5235 0.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21926 -1.0258 0.4390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21927 -1.1085 1.9367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21928 -0.9431 -1.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21929 0.4719 0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21930 1.1492 1.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21931 2.6469 1.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21932 3.3241 3.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21933 4.8218 3.3640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21934 1.2924 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21935 2.7902 -0.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21936 3.6107 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21937 5.1084 -1.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21938 5.9289 -3.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21939 1 2 3 0
21940 2 3 1 0
21941 3 4 2 0
21942 4 5 1 0
21943 5 6 2 0
21944 6 7 1 0
21945 7 8 2 0
21946 8 9 1 0
21947 9 10 2 0
21948 9 11 2 0
21949 9 12 1 0
21950 12 13 1 0
21951 13 14 1 0
21952 14 15 1 0
21953 15 16 1 0
21954 12 17 1 0
21955 17 18 1 0
21956 18 19 1 0
21957 19 20 1 0
21958 20 21 1 0
21959 8 3 1 0
21960 M END
21961 $$$$
21962
21963 RDKit 2D
21964
21965 21 21 0 0 0 0 0 0 0 0999 V2000
21966 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21967 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21968 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21969 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21970 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21971 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21972 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21973 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21974 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
21975 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21976 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21977 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21978 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21979 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21980 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21981 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21982 5.1021 -0.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21983 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21984 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21985 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21986 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21987 1 2 3 0
21988 2 3 1 0
21989 3 4 2 0
21990 4 5 1 0
21991 5 6 2 0
21992 6 7 1 0
21993 7 8 2 0
21994 8 9 1 0
21995 9 10 2 0
21996 9 11 2 0
21997 9 12 1 0
21998 12 13 1 0
21999 13 14 1 0
22000 14 15 1 0
22001 15 16 1 0
22002 16 17 1 0
22003 17 18 1 0
22004 18 19 1 0
22005 19 20 1 0
22006 20 21 1 0
22007 8 3 1 0
22008 M END
22009 $$$$
22010
22011 RDKit 2D
22012
22013 21 21 0 0 0 0 0 0 0 0999 V2000
22014 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22015 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22016 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22017 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22018 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22019 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22020 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22021 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22022 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22023 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22024 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22025 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22026 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22027 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22028 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22029 3.9230 0.7713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22030 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22031 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22032 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22033 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22034 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22035 1 2 3 0
22036 2 3 1 0
22037 3 4 2 0
22038 4 5 1 0
22039 5 6 2 0
22040 6 7 1 0
22041 7 8 2 0
22042 8 9 1 0
22043 9 10 2 0
22044 9 11 2 0
22045 9 12 1 0
22046 12 13 1 0
22047 13 14 1 0
22048 14 15 1 0
22049 15 16 1 0
22050 16 17 1 0
22051 17 18 1 0
22052 18 19 1 0
22053 19 20 1 0
22054 20 21 1 0
22055 8 3 1 0
22056 M END
22057 $$$$
22058
22059 RDKit 2D
22060
22061 20 20 0 0 0 0 0 0 0 0999 V2000
22062 -1.7439 -3.4438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22063 -2.3874 -2.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22064 -3.0310 -0.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22065 -4.5262 -0.6138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22066 -5.1698 0.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22067 -4.3181 1.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22068 -2.8230 1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22069 -2.1794 0.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22070 -0.6842 0.3808 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22071 -0.5641 1.8760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22072 -0.8043 -1.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22073 0.8110 0.2607 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22074 1.4545 -1.0943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22075 2.9497 -1.2144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22076 3.5933 -2.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22077 5.0885 -2.6894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22078 1.6626 1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22079 3.1578 1.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22080 4.0094 2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22081 5.5046 2.4900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22082 1 2 3 0
22083 2 3 1 0
22084 3 4 2 0
22085 4 5 1 0
22086 5 6 2 0
22087 6 7 1 0
22088 7 8 2 0
22089 8 9 1 0
22090 9 10 2 0
22091 9 11 2 0
22092 9 12 1 0
22093 12 13 1 0
22094 13 14 1 0
22095 14 15 1 0
22096 15 16 1 0
22097 12 17 1 0
22098 17 18 1 0
22099 18 19 1 0
22100 19 20 1 0
22101 8 3 1 0
22102 M END
22103 $$$$
22104
22105 RDKit 2D
22106
22107 20 20 0 0 0 0 0 0 0 0999 V2000
22108 -1.4173 -2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22109 -2.5745 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22110 -3.7318 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22111 -5.1369 -1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22112 -6.2942 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22113 -6.0464 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22114 -4.6413 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22115 -3.4840 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22116 -2.0789 0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22117 -2.6040 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22118 -1.5538 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22119 -0.6738 1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22120 0.4835 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22121 1.8886 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22122 3.0459 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22123 4.4510 0.6232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22124 5.6082 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22125 7.0133 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22126 8.1706 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22127 9.5757 -0.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22128 1 2 3 0
22129 2 3 1 0
22130 3 4 2 0
22131 4 5 1 0
22132 5 6 2 0
22133 6 7 1 0
22134 7 8 2 0
22135 8 9 1 0
22136 9 10 2 0
22137 9 11 2 0
22138 9 12 1 0
22139 12 13 1 0
22140 13 14 1 0
22141 14 15 1 0
22142 15 16 1 0
22143 16 17 1 0
22144 17 18 1 0
22145 18 19 1 0
22146 19 20 1 0
22147 8 3 1 0
22148 M END
22149 $$$$
22150
22151 RDKit 2D
22152
22153 19 19 0 0 0 0 0 0 0 0999 V2000
22154 -3.5266 -3.1337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22155 -3.0418 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22156 -1.5701 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22157 -1.0853 -0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22158 -2.0723 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22159 -3.5440 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22160 -4.5309 1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22161 -6.0026 1.6746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22162 0.3864 0.2852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22163 0.0965 1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22164 0.6763 -1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22165 1.8581 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22166 2.3429 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22167 3.8146 2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22168 4.8015 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22169 4.3167 -0.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22170 2.8450 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22171 2.3603 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22172 1.8755 -3.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22173 1 2 1 0
22174 2 3 1 0
22175 3 4 1 0
22176 4 5 1 0
22177 5 6 1 0
22178 6 7 1 0
22179 7 8 1 0
22180 4 9 1 0
22181 9 10 2 0
22182 9 11 2 0
22183 9 12 1 0
22184 12 13 2 0
22185 13 14 1 0
22186 14 15 2 0
22187 15 16 1 0
22188 16 17 2 0
22189 17 18 1 0
22190 18 19 3 0
22191 17 12 1 0
22192 M END
22193 $$$$
22194
22195 RDKit 2D
22196
22197 19 19 0 0 0 0 0 0 0 0999 V2000
22198 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22199 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22200 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22201 4.9594 -0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22202 3.5504 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22203 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22204 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22205 -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22206 -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22207 -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22208 -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22209 -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22210 -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22211 -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22212 -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22213 -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22214 -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22215 -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22216 -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22217 1 2 1 0
22218 2 3 1 0
22219 3 4 1 0
22220 4 5 1 0
22221 5 6 1 0
22222 6 7 1 0
22223 7 8 1 0
22224 8 9 1 0
22225 9 10 2 0
22226 9 11 2 0
22227 9 12 1 0
22228 12 13 2 0
22229 13 14 1 0
22230 14 15 2 0
22231 15 16 1 0
22232 16 17 2 0
22233 17 18 1 0
22234 18 19 3 0
22235 17 12 1 0
22236 M END
22237 $$$$
22238
22239 RDKit 2D
22240
22241 17 17 0 0 0 0 0 0 0 0999 V2000
22242 -1.6784 -1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22243 -1.4117 -0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22244 -2.5567 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22245 -3.9684 -0.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22246 -5.1133 0.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22247 -6.5250 0.4169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22248 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22249 -0.5071 1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22250 0.5071 -1.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22251 1.4117 0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22252 1.6784 1.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22253 3.0901 2.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22254 4.2351 1.5212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22255 3.9684 0.0451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22256 2.5567 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22257 2.2900 -1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22258 2.0232 -3.4142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22259 1 2 1 0
22260 2 3 1 0
22261 3 4 1 0
22262 4 5 1 0
22263 5 6 1 0
22264 2 7 1 0
22265 7 8 2 0
22266 7 9 2 0
22267 7 10 1 0
22268 10 11 2 0
22269 11 12 1 0
22270 12 13 2 0
22271 13 14 1 0
22272 14 15 2 0
22273 15 16 1 0
22274 16 17 3 0
22275 15 10 1 0
22276 M END
22277 $$$$
22278
22279 RDKit 2D
22280
22281 17 17 0 0 0 0 0 0 0 0999 V2000
22282 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22283 5.9283 -0.2901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22284 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22285 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22286 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22287 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22288 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22289 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22290 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22291 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22292 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22293 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22294 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22295 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22296 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22297 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22298 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22299 1 2 1 0
22300 2 3 1 0
22301 3 4 1 0
22302 4 5 1 0
22303 5 6 1 0
22304 6 7 1 0
22305 7 8 2 0
22306 7 9 2 0
22307 7 10 1 0
22308 10 11 2 0
22309 11 12 1 0
22310 12 13 2 0
22311 13 14 1 0
22312 14 15 2 0
22313 15 16 1 0
22314 16 17 3 0
22315 15 10 1 0
22316 M END
22317 $$$$
22318
22319 RDKit 2D
22320
22321 18 18 0 0 0 0 0 0 0 0999 V2000
22322 3.7638 -1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22323 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22324 1.4926 -2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22325 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22326 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22327 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22328 4.5780 2.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22329 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22330 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22331 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22332 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22333 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22334 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22335 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22336 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22337 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22338 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22339 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22340 1 2 1 0
22341 2 3 2 0
22342 2 4 1 0
22343 4 5 1 0
22344 5 6 1 0
22345 6 7 1 0
22346 4 8 1 0
22347 8 9 2 0
22348 8 10 2 0
22349 8 11 1 0
22350 11 12 2 0
22351 12 13 1 0
22352 13 14 2 0
22353 14 15 1 0
22354 15 16 2 0
22355 16 17 1 0
22356 17 18 3 0
22357 16 11 1 0
22358 M END
22359 $$$$
22360
22361 RDKit 2D
22362
22363 18 18 0 0 0 0 0 0 0 0999 V2000
22364 6.6417 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22365 5.5839 0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22366 5.9761 -1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22367 4.1339 0.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22368 3.0762 -0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22369 1.6262 -0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22370 0.5685 -1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22371 -0.8815 -0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22372 -1.2658 -2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22373 -0.4972 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22374 -2.3314 -0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22375 -3.3892 -1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22376 -4.8391 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22377 -5.2313 0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22378 -4.1735 1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22379 -2.7236 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22380 -1.6658 2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22381 -0.6081 3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22382 1 2 1 0
22383 2 3 2 0
22384 2 4 1 0
22385 4 5 1 0
22386 5 6 1 0
22387 6 7 1 0
22388 7 8 1 0
22389 8 9 2 0
22390 8 10 2 0
22391 8 11 1 0
22392 11 12 2 0
22393 12 13 1 0
22394 13 14 2 0
22395 14 15 1 0
22396 15 16 2 0
22397 16 17 1 0
22398 17 18 3 0
22399 16 11 1 0
22400 M END
22401 $$$$
22402
22403 RDKit 2D
22404
22405 22 22 0 0 0 0 0 0 0 0999 V2000
22406 -5.2316 -0.1947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22407 -4.2686 0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22408 -3.3057 2.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22409 -5.4188 1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22410 -3.1185 -0.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22411 -1.7095 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22412 -1.4507 1.9847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22413 -0.5594 -0.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22414 -0.8183 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22415 -2.2272 -2.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22416 -2.4861 -3.9253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22417 0.8496 0.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22418 0.3350 1.4678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22419 1.3641 -1.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22420 2.2585 0.5734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22421 2.5174 2.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22422 3.9263 2.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22423 5.0765 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22424 4.8176 0.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22425 3.4087 -0.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22426 3.1498 -1.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22427 2.8910 -3.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22428 1 2 1 0
22429 2 3 1 0
22430 2 4 1 0
22431 2 5 1 0
22432 5 6 1 0
22433 6 7 2 0
22434 6 8 1 0
22435 8 9 1 0
22436 9 10 1 0
22437 10 11 1 0
22438 8 12 1 0
22439 12 13 2 0
22440 12 14 2 0
22441 12 15 1 0
22442 15 16 2 0
22443 16 17 1 0
22444 17 18 2 0
22445 18 19 1 0
22446 19 20 2 0
22447 20 21 1 0
22448 21 22 3 0
22449 20 15 1 0
22450 M END
22451 $$$$
22452
22453 RDKit 2D
22454
22455 22 22 0 0 0 0 0 0 0 0999 V2000
22456 7.0242 1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22457 6.5765 0.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22458 6.1288 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22459 8.0082 -0.0916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22460 5.1449 0.8039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22461 4.0414 -0.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22462 4.3694 -1.6758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22463 2.6097 0.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22464 1.5062 -0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22465 0.0746 -0.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22466 -1.0290 -1.3486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22467 -2.4606 -0.9009 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22468 -2.9083 -2.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22469 -2.0129 0.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22470 -3.8922 -0.4532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22471 -4.9958 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22472 -6.4274 -1.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22473 -6.7555 0.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22474 -5.6519 1.4582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22475 -4.2203 1.0105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22476 -3.1168 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22477 -2.0132 3.0424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22478 1 2 1 0
22479 2 3 1 0
22480 2 4 1 0
22481 2 5 1 0
22482 5 6 1 0
22483 6 7 2 0
22484 6 8 1 0
22485 8 9 1 0
22486 9 10 1 0
22487 10 11 1 0
22488 11 12 1 0
22489 12 13 2 0
22490 12 14 2 0
22491 12 15 1 0
22492 15 16 2 0
22493 16 17 1 0
22494 17 18 2 0
22495 18 19 1 0
22496 19 20 2 0
22497 20 21 1 0
22498 21 22 3 0
22499 20 15 1 0
22500 M END
22501 $$$$
22502
22503 RDKit 2D
22504
22505 19 19 0 0 0 0 0 0 0 0999 V2000
22506 5.6455 1.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22507 4.1467 1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22508 3.3457 0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22509 1.8469 0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22510 1.0460 -0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22511 1.7438 -1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22512 3.2426 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22513 3.9405 -3.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22514 -0.4529 -0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22515 -0.5124 -1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22516 -0.3933 1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22517 -1.9517 -0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22518 -2.7527 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22519 -4.2515 -1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22520 -4.9493 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22521 -4.1483 0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22522 -2.6495 0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22523 -1.8486 2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22524 -1.0476 3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22525 1 2 1 0
22526 2 3 1 0
22527 3 4 1 0
22528 4 5 1 0
22529 5 6 1 0
22530 6 7 1 0
22531 7 8 1 0
22532 5 9 1 0
22533 9 10 2 0
22534 9 11 2 0
22535 9 12 1 0
22536 12 13 2 0
22537 13 14 1 0
22538 14 15 2 0
22539 15 16 1 0
22540 16 17 2 0
22541 17 18 1 0
22542 18 19 3 0
22543 17 12 1 0
22544 M END
22545 $$$$
22546
22547 RDKit 2D
22548
22549 19 19 0 0 0 0 0 0 0 0999 V2000
22550 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22551 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22552 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22553 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22554 3.5504 -0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22555 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22556 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22557 -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22558 -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22559 -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22560 -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22561 -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22562 -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22563 -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22564 -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22565 -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22566 -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22567 -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22568 -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22569 1 2 1 0
22570 2 3 1 0
22571 3 4 1 0
22572 4 5 1 0
22573 5 6 1 0
22574 6 7 1 0
22575 7 8 1 0
22576 8 9 1 0
22577 9 10 2 0
22578 9 11 2 0
22579 9 12 1 0
22580 12 13 2 0
22581 13 14 1 0
22582 14 15 2 0
22583 15 16 1 0
22584 16 17 2 0
22585 17 18 1 0
22586 18 19 3 0
22587 17 12 1 0
22588 M END
22589 $$$$
22590
22591 RDKit 2D
22592
22593 19 19 0 0 0 0 0 0 0 0999 V2000
22594 -1.0476 -3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22595 -1.8486 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22596 -2.6495 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22597 -4.1483 -0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22598 -4.9493 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22599 -4.2515 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22600 -2.7527 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22601 -1.9517 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22602 -0.4529 0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22603 -0.5124 1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22604 -0.3933 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22605 1.0460 0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22606 1.7438 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22607 3.2426 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22608 3.9405 3.2356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22609 1.8469 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22610 3.3457 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22611 4.1467 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22612 5.6455 -1.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22613 1 2 3 0
22614 2 3 1 0
22615 3 4 2 0
22616 4 5 1 0
22617 5 6 2 0
22618 6 7 1 0
22619 7 8 2 0
22620 8 9 1 0
22621 9 10 2 0
22622 9 11 2 0
22623 9 12 1 0
22624 12 13 1 0
22625 13 14 1 0
22626 14 15 1 0
22627 12 16 1 0
22628 16 17 1 0
22629 17 18 1 0
22630 18 19 1 0
22631 8 3 1 0
22632 M END
22633 $$$$
22634
22635 RDKit 2D
22636
22637 19 19 0 0 0 0 0 0 0 0999 V2000
22638 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22639 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22640 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22641 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22642 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22643 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22644 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22645 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22646 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22647 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22648 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22649 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22650 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22651 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22652 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22653 4.9594 0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22654 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22655 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22656 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22657 1 2 3 0
22658 2 3 1 0
22659 3 4 2 0
22660 4 5 1 0
22661 5 6 2 0
22662 6 7 1 0
22663 7 8 2 0
22664 8 9 1 0
22665 9 10 2 0
22666 9 11 2 0
22667 9 12 1 0
22668 12 13 1 0
22669 13 14 1 0
22670 14 15 1 0
22671 15 16 1 0
22672 16 17 1 0
22673 17 18 1 0
22674 18 19 1 0
22675 8 3 1 0
22676 M END
22677 $$$$
22678
22679 RDKit 2D
22680
22681 19 19 0 0 0 0 0 0 0 0999 V2000
22682 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22683 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22684 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22685 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22686 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22687 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22688 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22689 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22690 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22691 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22692 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22693 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22694 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22695 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22696 3.5504 0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22697 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22698 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22699 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22700 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22701 1 2 3 0
22702 2 3 1 0
22703 3 4 2 0
22704 4 5 1 0
22705 5 6 2 0
22706 6 7 1 0
22707 7 8 2 0
22708 8 9 1 0
22709 9 10 2 0
22710 9 11 2 0
22711 9 12 1 0
22712 12 13 1 0
22713 13 14 1 0
22714 14 15 1 0
22715 15 16 1 0
22716 16 17 1 0
22717 17 18 1 0
22718 18 19 1 0
22719 8 3 1 0
22720 M END
22721 $$$$
22722
22723 RDKit 2D
22724
22725 22 22 0 0 0 0 0 0 0 0999 V2000
22726 -1.2412 -3.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22727 -2.3477 -2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22728 -3.4543 -1.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22729 -4.8846 -1.8530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22730 -5.9911 -0.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22731 -5.6674 0.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22732 -4.2371 1.0763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22733 -3.1305 0.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22734 -1.7002 0.5155 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22735 -2.1522 1.9458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22736 -1.2483 -0.9148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22737 -0.2699 0.9674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22738 0.0538 2.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22739 1.4841 2.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22740 1.8079 4.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22741 0.8366 -0.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22742 2.2669 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22743 3.3734 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22744 4.8037 -0.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22745 5.9103 -1.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22746 7.3406 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22747 8.4471 -1.7276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22748 1 2 3 0
22749 2 3 1 0
22750 3 4 2 0
22751 4 5 1 0
22752 5 6 2 0
22753 6 7 1 0
22754 7 8 2 0
22755 8 9 1 0
22756 9 10 2 0
22757 9 11 2 0
22758 9 12 1 0
22759 12 13 1 0
22760 13 14 1 0
22761 14 15 1 0
22762 12 16 1 0
22763 16 17 1 0
22764 17 18 1 0
22765 18 19 1 0
22766 19 20 1 0
22767 20 21 1 0
22768 21 22 1 0
22769 8 3 1 0
22770 M END
22771 $$$$
22772
22773 RDKit 2D
22774
22775 22 22 0 0 0 0 0 0 0 0999 V2000
22776 -2.3725 -2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22777 -3.5570 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22778 -4.7414 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22779 -6.1307 -1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22780 -7.3152 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22781 -7.1104 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22782 -5.7211 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22783 -4.5366 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22784 -3.1474 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22785 -3.7130 2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22786 -2.5817 -0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22787 -1.7581 1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22788 -0.5736 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22789 0.8157 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22790 2.0001 0.2405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22791 3.3894 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22792 4.5739 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22793 5.9631 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22794 7.1476 -0.4689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22795 8.5369 0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22796 9.7214 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22797 11.1106 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22798 1 2 3 0
22799 2 3 1 0
22800 3 4 2 0
22801 4 5 1 0
22802 5 6 2 0
22803 6 7 1 0
22804 7 8 2 0
22805 8 9 1 0
22806 9 10 2 0
22807 9 11 2 0
22808 9 12 1 0
22809 12 13 1 0
22810 13 14 1 0
22811 14 15 1 0
22812 15 16 1 0
22813 16 17 1 0
22814 17 18 1 0
22815 18 19 1 0
22816 19 20 1 0
22817 20 21 1 0
22818 21 22 1 0
22819 8 3 1 0
22820 M END
22821 $$$$
22822
22823 RDKit 2D
22824
22825 18 18 0 0 0 0 0 0 0 0999 V2000
22826 -4.1792 -2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22827 -3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22828 -2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22829 -1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22830 -2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22831 -3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22832 -4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22833 0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22834 -0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22835 0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22836 1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22837 2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22838 3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22839 4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22840 3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22841 2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22842 1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22843 1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22844 1 2 1 0
22845 2 3 1 0
22846 3 4 1 0
22847 4 5 1 0
22848 5 6 1 0
22849 6 7 1 0
22850 4 8 1 0
22851 8 9 2 0
22852 8 10 2 0
22853 8 11 1 0
22854 11 12 2 0
22855 12 13 1 0
22856 13 14 2 0
22857 14 15 1 0
22858 15 16 2 0
22859 16 17 1 0
22860 17 18 3 0
22861 16 11 1 0
22862 M END
22863 $$$$
22864
22865 RDKit 2D
22866
22867 18 18 0 0 0 0 0 0 0 0999 V2000
22868 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22869 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22870 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22871 4.0303 0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22872 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22873 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22874 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22875 -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22876 -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22877 -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22878 -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22879 -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22880 -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22881 -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22882 -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22883 -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22884 -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22885 -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22886 1 2 1 0
22887 2 3 1 0
22888 3 4 1 0
22889 4 5 1 0
22890 5 6 1 0
22891 6 7 1 0
22892 7 8 1 0
22893 8 9 2 0
22894 8 10 2 0
22895 8 11 1 0
22896 11 12 2 0
22897 12 13 1 0
22898 13 14 2 0
22899 14 15 1 0
22900 15 16 2 0
22901 16 17 1 0
22902 17 18 3 0
22903 16 11 1 0
22904 M END
22905 $$$$
22906
22907 RDKit 2D
22908
22909 18 18 0 0 0 0 0 0 0 0999 V2000
22910 -1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22911 -1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22912 -2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22913 -3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22914 -4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22915 -3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22916 -2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22917 -1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22918 -0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22919 0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22920 -0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22921 1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22922 2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22923 3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22924 4.1792 -2.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22925 2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22926 3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22927 4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22928 1 2 3 0
22929 2 3 1 0
22930 3 4 2 0
22931 4 5 1 0
22932 5 6 2 0
22933 6 7 1 0
22934 7 8 2 0
22935 8 9 1 0
22936 9 10 2 0
22937 9 11 2 0
22938 9 12 1 0
22939 12 13 1 0
22940 13 14 1 0
22941 14 15 1 0
22942 12 16 1 0
22943 16 17 1 0
22944 17 18 1 0
22945 8 3 1 0
22946 M END
22947 $$$$
22948
22949 RDKit 2D
22950
22951 18 18 0 0 0 0 0 0 0 0999 V2000
22952 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22953 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22954 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22955 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22956 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22957 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22958 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22959 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22960 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22961 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22962 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22963 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22964 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22965 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22966 4.0303 -0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22967 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22968 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22969 7.9985 -0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22970 1 2 3 0
22971 2 3 1 0
22972 3 4 2 0
22973 4 5 1 0
22974 5 6 2 0
22975 6 7 1 0
22976 7 8 2 0
22977 8 9 1 0
22978 9 10 2 0
22979 9 11 2 0
22980 9 12 1 0
22981 12 13 1 0
22982 13 14 1 0
22983 14 15 1 0
22984 15 16 1 0
22985 16 17 1 0
22986 17 18 1 0
22987 8 3 1 0
22988 M END
22989 $$$$
22990
22991 RDKit 2D
22992
22993 18 18 0 0 0 0 0 0 0 0999 V2000
22994 -1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22995 -1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22996 -2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22997 -3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22998 -4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22999 -3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23000 -2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23001 -1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23002 -0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23003 0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23004 -0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23005 1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23006 2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23007 3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23008 4.1792 -2.5846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23009 2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23010 3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23011 4.6005 2.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23012 1 2 3 0
23013 2 3 1 0
23014 3 4 2 0
23015 4 5 1 0
23016 5 6 2 0
23017 6 7 1 0
23018 7 8 2 0
23019 8 9 1 0
23020 9 10 2 0
23021 9 11 2 0
23022 9 12 1 0
23023 12 13 1 0
23024 13 14 1 0
23025 14 15 1 0
23026 12 16 1 0
23027 16 17 1 0
23028 17 18 1 0
23029 8 3 1 0
23030 M END
23031 $$$$
23032
23033 RDKit 2D
23034
23035 18 18 0 0 0 0 0 0 0 0999 V2000
23036 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23037 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23038 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23039 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23040 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23041 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23042 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23043 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23044 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23045 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23046 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23047 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23048 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23049 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23050 4.0303 -0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23051 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23052 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23053 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23054 1 2 3 0
23055 2 3 1 0
23056 3 4 2 0
23057 4 5 1 0
23058 5 6 2 0
23059 6 7 1 0
23060 7 8 2 0
23061 8 9 1 0
23062 9 10 2 0
23063 9 11 2 0
23064 9 12 1 0
23065 12 13 1 0
23066 13 14 1 0
23067 14 15 1 0
23068 15 16 1 0
23069 16 17 1 0
23070 17 18 1 0
23071 8 3 1 0
23072 M END
23073 $$$$
23074
23075 RDKit 2D
23076
23077 17 17 0 0 0 0 0 0 0 0999 V2000
23078 -3.5636 -1.8757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23079 -2.0983 -1.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23080 -1.6436 -0.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23081 -2.6542 0.9832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23082 -4.1194 0.6623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23083 -5.1300 1.7707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23084 -0.1783 0.1956 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23085 -0.4993 1.6609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23086 0.1426 -1.2696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23087 1.2869 0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23088 1.7416 1.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23089 3.2069 2.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23090 4.2175 1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23091 3.7628 -0.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23092 2.2975 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23093 1.8428 -2.0214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23094 1.3881 -3.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23095 1 2 1 0
23096 2 3 1 0
23097 3 4 1 0
23098 4 5 1 0
23099 5 6 1 0
23100 3 7 1 0
23101 7 8 2 0
23102 7 9 2 0
23103 7 10 1 0
23104 10 11 2 0
23105 11 12 1 0
23106 12 13 2 0
23107 13 14 1 0
23108 14 15 2 0
23109 15 16 1 0
23110 16 17 3 0
23111 15 10 1 0
23112 M END
23113 $$$$
23114
23115 RDKit 2D
23116
23117 17 17 0 0 0 0 0 0 0 0999 V2000
23118 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23119 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23120 4.4995 0.1665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23121 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23122 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23123 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23124 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23125 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23126 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23127 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23128 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23129 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23130 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23131 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23132 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23133 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23134 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23135 1 2 1 0
23136 2 3 1 0
23137 3 4 1 0
23138 4 5 1 0
23139 5 6 1 0
23140 6 7 1 0
23141 7 8 2 0
23142 7 9 2 0
23143 7 10 1 0
23144 10 11 2 0
23145 11 12 1 0
23146 12 13 2 0
23147 13 14 1 0
23148 14 15 2 0
23149 15 16 1 0
23150 16 17 3 0
23151 15 10 1 0
23152 M END
23153 $$$$
23154
23155 RDKit 2D
23156
23157 22 23 0 0 0 0 0 0 0 0999 V2000
23158 -1.8124 -3.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23159 -2.5985 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23160 -3.3846 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23161 -4.8840 -0.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23162 -5.6701 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23163 -4.9568 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23164 -3.4574 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23165 -2.6713 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23166 -1.1719 0.4397 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23167 -1.2139 1.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23168 -1.1299 -1.0597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23169 0.3275 0.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23170 1.0409 1.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23171 2.5403 1.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23172 3.2536 3.1628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23173 1.1136 -0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23174 2.6130 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23175 3.3991 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23176 4.8985 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23177 5.6119 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23178 4.8258 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23179 3.3264 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23180 1 2 3 0
23181 2 3 1 0
23182 3 4 2 0
23183 4 5 1 0
23184 5 6 2 0
23185 6 7 1 0
23186 7 8 2 0
23187 8 9 1 0
23188 9 10 2 0
23189 9 11 2 0
23190 9 12 1 0
23191 12 13 1 0
23192 13 14 1 0
23193 14 15 1 0
23194 12 16 1 0
23195 16 17 1 0
23196 17 18 2 0
23197 18 19 1 0
23198 19 20 2 0
23199 20 21 1 0
23200 21 22 2 0
23201 8 3 1 0
23202 22 17 1 0
23203 M END
23204 $$$$
23205
23206 RDKit 2D
23207
23208 22 23 0 0 0 0 0 0 0 0999 V2000
23209 -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23210 -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23211 -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23212 -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23213 -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23214 -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23215 -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23216 -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23217 -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23218 -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23219 -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23220 -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23221 -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23222 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23223 2.5344 0.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23224 3.8861 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23225 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23226 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23227 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23228 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23229 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23230 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23231 1 2 3 0
23232 2 3 1 0
23233 3 4 2 0
23234 4 5 1 0
23235 5 6 2 0
23236 6 7 1 0
23237 7 8 2 0
23238 8 9 1 0
23239 9 10 2 0
23240 9 11 2 0
23241 9 12 1 0
23242 12 13 1 0
23243 13 14 1 0
23244 14 15 1 0
23245 15 16 1 0
23246 16 17 1 0
23247 17 18 2 0
23248 18 19 1 0
23249 19 20 2 0
23250 20 21 1 0
23251 21 22 2 0
23252 8 3 1 0
23253 22 17 1 0
23254 M END
23255 $$$$
23256
23257 RDKit 2D
23258
23259 16 16 0 0 0 0 0 0 0 0999 V2000
23260 -2.1577 -1.8781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23261 -1.8362 -0.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23262 -2.9443 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23263 -4.3739 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23264 -5.4820 1.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23265 -0.4066 0.0412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23266 -0.8607 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23267 0.0476 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23268 1.0230 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23269 1.3445 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23270 2.7741 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23271 3.8822 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23272 3.5607 -0.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23273 2.1311 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23274 1.8096 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23275 1.4881 -3.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23276 1 2 1 0
23277 2 3 1 0
23278 3 4 1 0
23279 4 5 1 0
23280 2 6 1 0
23281 6 7 2 0
23282 6 8 2 0
23283 6 9 1 0
23284 9 10 2 0
23285 10 11 1 0
23286 11 12 2 0
23287 12 13 1 0
23288 13 14 2 0
23289 14 15 1 0
23290 15 16 3 0
23291 14 9 1 0
23292 M END
23293 $$$$
23294
23295 RDKit 2D
23296
23297 16 16 0 0 0 0 0 0 0 0999 V2000
23298 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23299 4.9249 0.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23300 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23301 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23302 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23303 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23304 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23305 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23306 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23307 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23308 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23309 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23310 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23311 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23312 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23313 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23314 1 2 1 0
23315 2 3 1 0
23316 3 4 1 0
23317 4 5 1 0
23318 5 6 1 0
23319 6 7 2 0
23320 6 8 2 0
23321 6 9 1 0
23322 9 10 2 0
23323 10 11 1 0
23324 11 12 2 0
23325 12 13 1 0
23326 13 14 2 0
23327 14 15 1 0
23328 15 16 3 0
23329 14 9 1 0
23330 M END
23331 $$$$
23332
23333 RDKit 2D
23334
23335 21 22 0 0 0 0 0 0 0 0999 V2000
23336 -2.5985 -3.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23337 -2.8324 -1.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23338 -3.0663 -0.4117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23339 -4.4663 0.1266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23340 -4.7002 1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23341 -3.5340 2.5516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23342 -2.1339 2.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23343 -1.9000 0.5317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23344 -0.5000 -0.0066 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23345 0.0383 1.3935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23346 -1.0383 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23347 0.9001 -0.5449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23348 1.1340 -2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23349 2.5341 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23350 2.7679 -4.0465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23351 2.0663 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23352 3.4664 -0.1398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23353 4.6327 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23354 4.3988 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23355 2.9987 2.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23356 1.8325 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23357 1 2 3 0
23358 2 3 1 0
23359 3 4 2 0
23360 4 5 1 0
23361 5 6 2 0
23362 6 7 1 0
23363 7 8 2 0
23364 8 9 1 0
23365 9 10 2 0
23366 9 11 2 0
23367 9 12 1 0
23368 12 13 1 0
23369 13 14 1 0
23370 14 15 1 0
23371 12 16 1 0
23372 16 17 2 0
23373 17 18 1 0
23374 18 19 2 0
23375 19 20 1 0
23376 20 21 2 0
23377 8 3 1 0
23378 21 16 1 0
23379 M END
23380 $$$$
23381
23382 RDKit 2D
23383
23384 21 22 0 0 0 0 0 0 0 0999 V2000
23385 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23386 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23387 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23388 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23389 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23390 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23391 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23392 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23393 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23394 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23395 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23396 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23397 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23398 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23399 2.9739 -0.6372 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23400 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23401 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23402 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23403 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23404 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23405 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23406 1 2 3 0
23407 2 3 1 0
23408 3 4 2 0
23409 4 5 1 0
23410 5 6 2 0
23411 6 7 1 0
23412 7 8 2 0
23413 8 9 1 0
23414 9 10 2 0
23415 9 11 2 0
23416 9 12 1 0
23417 12 13 1 0
23418 13 14 1 0
23419 14 15 1 0
23420 15 16 1 0
23421 16 17 2 0
23422 17 18 1 0
23423 18 19 2 0
23424 19 20 1 0
23425 20 21 2 0
23426 8 3 1 0
23427 21 16 1 0
23428 M END
23429 $$$$
23430
23431 RDKit 2D
23432
23433 23 23 0 0 0 0 0 0 0 0999 V2000
23434 -3.7498 -3.0381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23435 -3.9848 -1.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23436 -4.2199 -0.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23437 -5.6204 0.4621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23438 -5.8554 1.9436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23439 -4.6899 2.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23440 -3.2894 2.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23441 -3.0544 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23442 -1.6539 0.3319 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23443 -1.1167 1.7324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23444 -2.1911 -1.0686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23445 -0.2534 -0.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23446 -0.0184 -1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23447 1.3821 -2.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23448 1.6172 -3.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23449 3.0177 -4.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23450 0.9121 0.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23451 2.3126 0.2018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23452 3.4781 1.1460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23453 4.8786 0.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23454 6.0441 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23455 7.4446 1.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23456 8.6101 1.9602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23457 1 2 3 0
23458 2 3 1 0
23459 3 4 2 0
23460 4 5 1 0
23461 5 6 2 0
23462 6 7 1 0
23463 7 8 2 0
23464 8 9 1 0
23465 9 10 2 0
23466 9 11 2 0
23467 9 12 1 0
23468 12 13 1 0
23469 13 14 1 0
23470 14 15 1 0
23471 15 16 1 0
23472 12 17 1 0
23473 17 18 1 0
23474 18 19 1 0
23475 19 20 1 0
23476 20 21 1 0
23477 21 22 1 0
23478 22 23 1 0
23479 8 3 1 0
23480 M END
23481 $$$$
23482
23483 RDKit 2D
23484
23485 23 23 0 0 0 0 0 0 0 0999 V2000
23486 -2.8563 -2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23487 -4.0566 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23488 -5.2569 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23489 -6.6361 -1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23490 -7.8364 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23491 -7.6576 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23492 -6.2784 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23493 -5.0780 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23494 -3.6988 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23495 -4.2885 2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23496 -3.1091 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23497 -2.3196 1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23498 -1.1193 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23499 0.2599 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23500 1.4603 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23501 2.8395 0.9070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23502 4.0398 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23503 5.4190 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23504 6.6193 -0.3024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23505 7.9985 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23506 9.1989 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23507 10.5781 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23508 11.7784 -0.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23509 1 2 3 0
23510 2 3 1 0
23511 3 4 2 0
23512 4 5 1 0
23513 5 6 2 0
23514 6 7 1 0
23515 7 8 2 0
23516 8 9 1 0
23517 9 10 2 0
23518 9 11 2 0
23519 9 12 1 0
23520 12 13 1 0
23521 13 14 1 0
23522 14 15 1 0
23523 15 16 1 0
23524 16 17 1 0
23525 17 18 1 0
23526 18 19 1 0
23527 19 20 1 0
23528 20 21 1 0
23529 21 22 1 0
23530 22 23 1 0
23531 8 3 1 0
23532 M END
23533 $$$$
23534
23535 RDKit 2D
23536
23537 21 21 0 0 0 0 0 0 0 0999 V2000
23538 -3.1583 -3.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23539 -3.4110 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23540 -3.6637 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23541 -5.0705 0.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23542 -5.3232 1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23543 -4.1691 2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23544 -2.7623 2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23545 -2.5096 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23546 -1.1028 0.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23547 -0.5823 1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23548 -1.6232 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23549 0.3041 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23550 0.5568 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23551 1.9636 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23552 2.2163 -3.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23553 1.4582 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23554 2.8650 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23555 4.0191 1.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23556 5.4260 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23557 6.5801 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23558 7.9869 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23559 1 2 3 0
23560 2 3 1 0
23561 3 4 2 0
23562 4 5 1 0
23563 5 6 2 0
23564 6 7 1 0
23565 7 8 2 0
23566 8 9 1 0
23567 9 10 2 0
23568 9 11 2 0
23569 9 12 1 0
23570 12 13 1 0
23571 13 14 1 0
23572 14 15 1 0
23573 12 16 1 0
23574 16 17 1 0
23575 17 18 1 0
23576 18 19 1 0
23577 19 20 1 0
23578 20 21 1 0
23579 8 3 1 0
23580 M END
23581 $$$$
23582
23583 RDKit 2D
23584
23585 21 21 0 0 0 0 0 0 0 0999 V2000
23586 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23587 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23588 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23589 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23590 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23591 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23592 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23593 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23594 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23595 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23596 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23597 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23598 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23599 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23600 2.5305 0.2137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23601 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23602 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23603 6.4946 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23604 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23605 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23606 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23607 1 2 3 0
23608 2 3 1 0
23609 3 4 2 0
23610 4 5 1 0
23611 5 6 2 0
23612 6 7 1 0
23613 7 8 2 0
23614 8 9 1 0
23615 9 10 2 0
23616 9 11 2 0
23617 9 12 1 0
23618 12 13 1 0
23619 13 14 1 0
23620 14 15 1 0
23621 15 16 1 0
23622 16 17 1 0
23623 17 18 1 0
23624 18 19 1 0
23625 19 20 1 0
23626 20 21 1 0
23627 8 3 1 0
23628 M END
23629 $$$$
23630
23631 RDKit 2D
23632
23633 21 21 0 0 0 0 0 0 0 0999 V2000
23634 -3.1583 -3.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23635 -3.4110 -1.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23636 -3.6637 -0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23637 -5.0705 0.2928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23638 -5.3232 1.7714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23639 -4.1691 2.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23640 -2.7623 2.2091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23641 -2.5096 0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23642 -1.1028 0.2101 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23643 -0.5823 1.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23644 -1.6232 -1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23645 0.3041 -0.3104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23646 0.5568 -1.7889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23647 1.9636 -2.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23648 2.2163 -3.7879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23649 1.4582 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23650 2.8650 0.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23651 4.0191 1.0854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23652 5.4260 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23653 6.5801 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23654 7.9869 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23655 1 2 3 0
23656 2 3 1 0
23657 3 4 2 0
23658 4 5 1 0
23659 5 6 2 0
23660 6 7 1 0
23661 7 8 2 0
23662 8 9 1 0
23663 9 10 2 0
23664 9 11 2 0
23665 9 12 1 0
23666 12 13 1 0
23667 13 14 1 0
23668 14 15 1 0
23669 12 16 1 0
23670 16 17 1 0
23671 17 18 1 0
23672 18 19 1 0
23673 19 20 1 0
23674 20 21 1 0
23675 8 3 1 0
23676 M END
23677 $$$$
23678
23679 RDKit 2D
23680
23681 21 21 0 0 0 0 0 0 0 0999 V2000
23682 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23683 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23684 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23685 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23686 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23687 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23688 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23689 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23690 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23691 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23692 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23693 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23694 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23695 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23696 2.5305 0.2137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23697 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23698 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23699 6.4946 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23700 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23701 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23702 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23703 1 2 3 0
23704 2 3 1 0
23705 3 4 2 0
23706 4 5 1 0
23707 5 6 2 0
23708 6 7 1 0
23709 7 8 2 0
23710 8 9 1 0
23711 9 10 2 0
23712 9 11 2 0
23713 9 12 1 0
23714 12 13 1 0
23715 13 14 1 0
23716 14 15 1 0
23717 15 16 1 0
23718 16 17 1 0
23719 17 18 1 0
23720 18 19 1 0
23721 19 20 1 0
23722 20 21 1 0
23723 8 3 1 0
23724 M END
23725 $$$$
23726
23727 RDKit 2D
23728
23729 18 18 0 0 0 0 0 0 0 0999 V2000
23730 -0.6499 -3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23731 -1.4212 -2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23732 -2.1926 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23733 -3.6924 -0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23734 -4.4637 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23735 -3.7352 1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23736 -2.2354 1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23737 -1.4641 0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23738 0.0357 0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23739 0.0110 1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23740 0.0605 -1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23741 1.5355 0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23742 2.3068 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23743 3.8066 -0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23744 4.5780 -2.1620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23745 2.2640 1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23746 3.7638 1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23747 1.4926 2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23748 1 2 3 0
23749 2 3 1 0
23750 3 4 2 0
23751 4 5 1 0
23752 5 6 2 0
23753 6 7 1 0
23754 7 8 2 0
23755 8 9 1 0
23756 9 10 2 0
23757 9 11 2 0
23758 9 12 1 0
23759 12 13 1 0
23760 13 14 1 0
23761 14 15 1 0
23762 12 16 1 0
23763 16 17 1 0
23764 16 18 2 0
23765 8 3 1 0
23766 M END
23767 $$$$
23768
23769 RDKit 2D
23770
23771 18 18 0 0 0 0 0 0 0 0999 V2000
23772 -0.1686 -2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23773 -1.2882 -1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23774 -2.4077 -0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23775 -3.8321 -1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23776 -4.9516 -0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23777 -4.6469 1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23778 -3.2225 1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23779 -2.1030 0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23780 -0.6786 0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23781 -1.1491 2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23782 -0.2082 -0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23783 0.7457 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23784 1.8652 0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23785 1.5605 -1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23786 3.2896 0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23787 4.4091 -0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23788 5.8335 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23789 6.9530 -0.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23790 1 2 3 0
23791 2 3 1 0
23792 3 4 2 0
23793 4 5 1 0
23794 5 6 2 0
23795 6 7 1 0
23796 7 8 2 0
23797 8 9 1 0
23798 9 10 2 0
23799 9 11 2 0
23800 9 12 1 0
23801 12 13 1 0
23802 13 14 2 0
23803 13 15 1 0
23804 15 16 1 0
23805 16 17 1 0
23806 17 18 1 0
23807 8 3 1 0
23808 M END
23809 $$$$
23810
23811 RDKit 2D
23812
23813 19 19 0 0 0 0 0 0 0 0999 V2000
23814 -1.0476 -3.4628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23815 -1.8486 -2.1946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23816 -2.6495 -0.9263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23817 -4.1483 -0.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23818 -4.9493 0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23819 -4.2515 1.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23820 -2.7527 1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23821 -1.9517 0.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23822 -0.4529 0.4610 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23823 -0.5124 1.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23824 -0.3933 -1.0378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23825 1.0460 0.5205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23826 1.7438 1.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23827 3.2426 1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23828 3.9405 3.2356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23829 1.8469 -0.7477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23830 3.3457 -0.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23831 4.1467 -1.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23832 5.6455 -1.8969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23833 1 2 3 0
23834 2 3 1 0
23835 3 4 2 0
23836 4 5 1 0
23837 5 6 2 0
23838 6 7 1 0
23839 7 8 2 0
23840 8 9 1 0
23841 9 10 2 0
23842 9 11 2 0
23843 9 12 1 0
23844 12 13 1 0
23845 13 14 1 0
23846 14 15 1 0
23847 12 16 1 0
23848 16 17 1 0
23849 17 18 1 0
23850 18 19 1 0
23851 8 3 1 0
23852 M END
23853 $$$$
23854
23855 RDKit 2D
23856
23857 19 19 0 0 0 0 0 0 0 0999 V2000
23858 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23859 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23860 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23861 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23862 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23863 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23864 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23865 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23866 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23867 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23868 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23869 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23870 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23871 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23872 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23873 4.9594 0.5737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23874 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23875 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23876 8.6686 -0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23877 1 2 3 0
23878 2 3 1 0
23879 3 4 2 0
23880 4 5 1 0
23881 5 6 2 0
23882 6 7 1 0
23883 7 8 2 0
23884 8 9 1 0
23885 9 10 2 0
23886 9 11 2 0
23887 9 12 1 0
23888 12 13 1 0
23889 13 14 1 0
23890 14 15 1 0
23891 15 16 1 0
23892 16 17 1 0
23893 17 18 1 0
23894 18 19 1 0
23895 8 3 1 0
23896 M END
23897 $$$$
23898
23899 RDKit 2D
23900
23901 17 17 0 0 0 0 0 0 0 0999 V2000
23902 -3.8429 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23903 -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23904 -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23905 -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23906 -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23907 -2.2267 2.5114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23908 -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23909 -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23910 -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23911 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23912 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23913 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23914 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23915 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23916 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23917 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23918 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23919 1 2 1 0
23920 2 3 1 0
23921 3 4 1 0
23922 4 5 1 0
23923 4 6 2 0
23924 3 7 1 0
23925 7 8 2 0
23926 7 9 2 0
23927 7 10 1 0
23928 10 11 2 0
23929 11 12 1 0
23930 12 13 2 0
23931 13 14 1 0
23932 14 15 2 0
23933 15 16 1 0
23934 16 17 3 0
23935 15 10 1 0
23936 M END
23937 $$$$
23938
23939 RDKit 2D
23940
23941 17 17 0 0 0 0 0 0 0 0999 V2000
23942 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23943 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23944 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23945 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23946 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23947 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23948 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23949 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23950 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23951 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23952 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23953 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23954 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23955 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23956 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23957 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23958 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23959 1 2 1 0
23960 2 3 1 0
23961 3 4 1 0
23962 4 5 2 0
23963 4 6 1 0
23964 6 7 1 0
23965 7 8 2 0
23966 7 9 2 0
23967 7 10 1 0
23968 10 11 2 0
23969 11 12 1 0
23970 12 13 2 0
23971 13 14 1 0
23972 14 15 2 0
23973 15 16 1 0
23974 16 17 3 0
23975 15 10 1 0
23976 M END
23977 $$$$
23978
23979 RDKit 2D
23980
23981 18 18 0 0 0 0 0 0 0 0999 V2000
23982 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23983 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23984 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23985 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23986 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23987 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23988 1.4926 -2.9839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23989 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
23990 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23991 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23992 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23993 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23994 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23995 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23996 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23997 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23998 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23999 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24000 1 2 2 0
24001 2 3 1 0
24002 3 4 1 0
24003 4 5 1 0
24004 5 6 1 0
24005 5 7 2 0
24006 4 8 1 0
24007 8 9 2 0
24008 8 10 2 0
24009 8 11 1 0
24010 11 12 2 0
24011 12 13 1 0
24012 13 14 2 0
24013 14 15 1 0
24014 15 16 2 0
24015 16 17 1 0
24016 17 18 3 0
24017 16 11 1 0
24018 M END
24019 $$$$
24020
24021 RDKit 2D
24022
24023 18 18 0 0 0 0 0 0 0 0999 V2000
24024 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24025 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24026 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24027 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24028 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24029 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24030 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24031 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24032 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24033 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24034 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24035 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24036 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24037 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24038 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24039 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24040 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24041 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24042 1 2 2 0
24043 2 3 1 0
24044 3 4 1 0
24045 4 5 1 0
24046 5 6 2 0
24047 5 7 1 0
24048 7 8 1 0
24049 8 9 2 0
24050 8 10 2 0
24051 8 11 1 0
24052 11 12 2 0
24053 12 13 1 0
24054 13 14 2 0
24055 14 15 1 0
24056 15 16 2 0
24057 16 17 1 0
24058 17 18 3 0
24059 16 11 1 0
24060 M END
24061 $$$$
24062
24063 RDKit 2D
24064
24065 16 16 0 0 0 0 0 0 0 0999 V2000
24066 -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24067 -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24068 -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24069 -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24070 -2.7714 2.0478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24071 -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24072 -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24073 -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24074 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24075 1.1939 1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24076 2.6301 2.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24077 3.7231 1.2918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24078 3.3799 -0.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24079 1.9437 -0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24080 1.6005 -2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24081 1.2574 -3.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24082 1 2 1 0
24083 2 3 1 0
24084 3 4 1 0
24085 3 5 2 0
24086 2 6 1 0
24087 6 7 2 0
24088 6 8 2 0
24089 6 9 1 0
24090 9 10 2 0
24091 10 11 1 0
24092 11 12 2 0
24093 12 13 1 0
24094 13 14 2 0
24095 14 15 1 0
24096 15 16 3 0
24097 14 9 1 0
24098 M END
24099 $$$$
24100
24101 RDKit 2D
24102
24103 16 16 0 0 0 0 0 0 0 0999 V2000
24104 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24105 4.1091 -0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24106 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24107 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24108 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24109 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24110 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24111 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24112 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24113 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24114 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24115 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24116 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24117 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24118 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24119 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24120 1 2 1 0
24121 2 3 1 0
24122 3 4 2 0
24123 3 5 1 0
24124 5 6 1 0
24125 6 7 2 0
24126 6 8 2 0
24127 6 9 1 0
24128 9 10 2 0
24129 10 11 1 0
24130 11 12 2 0
24131 12 13 1 0
24132 13 14 2 0
24133 14 15 1 0
24134 15 16 3 0
24135 14 9 1 0
24136 M END
24137 $$$$
24138
24139 RDKit 2D
24140
24141 21 22 0 0 0 0 0 0 0 0999 V2000
24142 -0.1326 -3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24143 -1.2257 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24144 -2.3189 -1.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24145 -3.7550 -1.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24146 -4.8482 -0.6225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24147 -4.5053 0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24148 -3.0693 1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24149 -1.9761 0.2439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24150 -0.5400 0.6771 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24151 -0.9732 2.1132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24152 -0.1068 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24153 0.8961 1.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24154 1.2390 2.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24155 2.6751 3.0037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24156 0.1458 3.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24157 1.9893 0.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24158 1.6464 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24159 2.7396 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24160 4.1757 -1.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24161 4.5186 -0.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24162 3.4254 0.5164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24163 1 2 3 0
24164 2 3 1 0
24165 3 4 2 0
24166 4 5 1 0
24167 5 6 2 0
24168 6 7 1 0
24169 7 8 2 0
24170 8 9 1 0
24171 9 10 2 0
24172 9 11 2 0
24173 9 12 1 0
24174 12 13 1 0
24175 13 14 1 0
24176 13 15 2 0
24177 12 16 1 0
24178 16 17 2 0
24179 17 18 1 0
24180 18 19 2 0
24181 19 20 1 0
24182 20 21 2 0
24183 8 3 1 0
24184 21 16 1 0
24185 M END
24186 $$$$
24187
24188 RDKit 2D
24189
24190 21 22 0 0 0 0 0 0 0 0999 V2000
24191 -0.6115 -2.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24192 -1.8405 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24193 -3.0696 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24194 -4.4288 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24195 -5.6579 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24196 -5.5277 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24197 -4.1685 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24198 -2.9394 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24199 -1.5802 1.1056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24200 -2.2147 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24201 -0.9458 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24202 -0.2210 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24203 1.0080 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24204 0.8779 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24205 2.3673 1.5146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24206 3.5963 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24207 3.4662 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24208 4.6953 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24209 6.0545 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24210 6.1846 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24211 4.9555 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24212 1 2 3 0
24213 2 3 1 0
24214 3 4 2 0
24215 4 5 1 0
24216 5 6 2 0
24217 6 7 1 0
24218 7 8 2 0
24219 8 9 1 0
24220 9 10 2 0
24221 9 11 2 0
24222 9 12 1 0
24223 12 13 1 0
24224 13 14 2 0
24225 13 15 1 0
24226 15 16 1 0
24227 16 17 2 0
24228 17 18 1 0
24229 18 19 2 0
24230 19 20 1 0
24231 20 21 2 0
24232 8 3 1 0
24233 21 16 1 0
24234 M END
24235 $$$$
24236
24237 RDKit 2D
24238
24239 22 23 0 0 0 0 0 0 0 0999 V2000
24240 -2.1504 -3.6298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24241 -2.6558 -2.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24242 -3.1611 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24243 -4.6369 -0.5367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24244 -5.1422 0.8756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24245 -4.1718 2.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24246 -2.6960 1.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24247 -2.1907 0.3386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24248 -0.7149 0.0701 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24249 -0.4464 1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24250 -0.9834 -1.4057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24251 0.7609 -0.1985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24252 1.2662 -1.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24253 2.7420 -1.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24254 3.2473 -3.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24255 4.7231 -3.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24256 1.7313 0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24257 3.2071 0.6768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24258 4.1775 1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24259 3.6721 3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24260 2.1964 3.5014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24261 1.2259 2.3577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24262 1 2 3 0
24263 2 3 1 0
24264 3 4 2 0
24265 4 5 1 0
24266 5 6 2 0
24267 6 7 1 0
24268 7 8 2 0
24269 8 9 1 0
24270 9 10 2 0
24271 9 11 2 0
24272 9 12 1 0
24273 12 13 1 0
24274 13 14 1 0
24275 14 15 1 0
24276 15 16 1 0
24277 12 17 1 0
24278 17 18 1 0
24279 18 19 1 0
24280 19 20 1 0
24281 20 21 1 0
24282 21 22 1 0
24283 8 3 1 0
24284 22 17 1 0
24285 M END
24286 $$$$
24287
24288 RDKit 2D
24289
24290 22 23 0 0 0 0 0 0 0 0999 V2000
24291 -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24292 -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24293 -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24294 -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24295 -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24296 -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24297 -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24298 -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24299 -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24300 -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24301 -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24302 -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24303 -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24304 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24305 2.5344 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24306 3.8861 1.2799 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24307 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24308 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24309 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24310 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24311 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24312 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24313 1 2 3 0
24314 2 3 1 0
24315 3 4 2 0
24316 4 5 1 0
24317 5 6 2 0
24318 6 7 1 0
24319 7 8 2 0
24320 8 9 1 0
24321 9 10 2 0
24322 9 11 2 0
24323 9 12 1 0
24324 12 13 1 0
24325 13 14 1 0
24326 14 15 1 0
24327 15 16 1 0
24328 16 17 1 0
24329 17 18 1 0
24330 18 19 1 0
24331 19 20 1 0
24332 20 21 1 0
24333 21 22 1 0
24334 8 3 1 0
24335 22 17 1 0
24336 M END
24337 $$$$
24338
24339 RDKit 2D
24340
24341 23 23 0 0 0 0 0 0 0 0999 V2000
24342 2.3979 -3.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24343 0.9631 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24344 -0.1332 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24345 0.6245 -1.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24346 1.7208 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24347 3.1556 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24348 4.2518 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24349 5.6866 -0.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24350 3.9133 1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24351 1.3822 1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24352 -0.0526 1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24353 2.4785 2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24354 -0.8103 -0.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24355 -1.2477 -2.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24356 -0.3728 0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24357 -2.2451 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24358 -3.3413 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24359 -4.7761 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24360 -5.1146 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24361 -4.0184 1.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24362 -2.5836 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24363 -1.4874 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24364 -0.3911 3.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24365 1 2 1 0
24366 2 3 2 0
24367 2 4 1 0
24368 4 5 1 0
24369 5 6 1 1
24370 6 7 1 0
24371 7 8 1 0
24372 7 9 2 0
24373 5 10 1 0
24374 10 11 2 0
24375 10 12 1 0
24376 4 13 1 0
24377 13 14 2 0
24378 13 15 2 0
24379 13 16 1 0
24380 16 17 2 0
24381 17 18 1 0
24382 18 19 2 0
24383 19 20 1 0
24384 20 21 2 0
24385 21 22 1 0
24386 22 23 3 0
24387 21 16 1 0
24388 M END
24389 $$$$
24390
24391 RDKit 2D
24392
24393 23 23 0 0 0 0 0 0 0 0999 V2000
24394 4.1485 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24395 4.2772 1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24396 5.6358 1.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24397 3.0474 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24398 3.1761 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24399 1.9462 -1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24400 0.5876 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24401 0.4589 0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24402 -0.6423 -1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24403 -2.0009 -1.1215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24404 -2.6366 -2.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24405 -1.3651 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24406 -3.3595 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24407 -4.5894 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24408 -5.9480 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24409 -6.0767 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24410 -4.8469 1.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24411 -3.4882 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24412 -2.2584 1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24413 -1.0285 2.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24414 4.5347 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24415 4.6635 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24416 5.7646 -0.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24417 1 2 1 0
24418 2 3 2 0
24419 2 4 1 0
24420 4 5 1 0
24421 5 6 1 1
24422 6 7 1 0
24423 7 8 2 0
24424 7 9 1 0
24425 9 10 1 0
24426 10 11 2 0
24427 10 12 2 0
24428 10 13 1 0
24429 13 14 2 0
24430 14 15 1 0
24431 15 16 2 0
24432 16 17 1 0
24433 17 18 2 0
24434 18 19 1 0
24435 19 20 3 0
24436 5 21 1 0
24437 21 22 2 0
24438 21 23 1 0
24439 18 13 1 0
24440 M END
24441 $$$$
24442
24443 RDKit 2D
24444
24445 22 22 0 0 0 0 0 0 0 0999 V2000
24446 -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24447 -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24448 -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24449 -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24450 -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24451 -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24452 -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24453 -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24454 -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24455 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24456 -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24457 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24458 -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24459 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24460 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24461 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24462 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24463 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24464 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24465 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24466 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24467 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24468 2 1 1 6
24469 2 3 1 0
24470 2 4 1 0
24471 4 5 2 0
24472 4 6 1 0
24473 6 7 1 0
24474 7 8 1 1
24475 7 9 1 0
24476 9 10 2 0
24477 9 11 1 0
24478 6 12 1 0
24479 12 13 2 0
24480 12 14 2 0
24481 12 15 1 0
24482 15 16 2 0
24483 16 17 1 0
24484 17 18 2 0
24485 18 19 1 0
24486 19 20 2 0
24487 20 21 1 0
24488 21 22 3 0
24489 20 15 1 0
24490 M END
24491 $$$$
24492
24493 RDKit 2D
24494
24495 22 22 0 0 0 0 0 0 0 0999 V2000
24496 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24497 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24498 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24499 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24500 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24501 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24502 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24503 -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24504 -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24505 -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24506 -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24507 -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24508 -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24509 -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24510 -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24511 -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24512 -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24513 -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24514 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24515 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24516 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24517 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24518 2 1 1 6
24519 2 3 1 0
24520 3 4 1 0
24521 4 5 2 0
24522 4 6 1 0
24523 6 7 1 1
24524 6 8 1 0
24525 8 9 1 0
24526 9 10 2 0
24527 9 11 2 0
24528 9 12 1 0
24529 12 13 2 0
24530 13 14 1 0
24531 14 15 2 0
24532 15 16 1 0
24533 16 17 2 0
24534 17 18 1 0
24535 18 19 3 0
24536 2 20 1 0
24537 20 21 2 0
24538 20 22 1 0
24539 17 12 1 0
24540 M END
24541 $$$$
24542
24543 RDKit 2D
24544
24545 23 23 0 0 0 0 0 0 0 0999 V2000
24546 2.3979 -3.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24547 0.9631 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24548 -0.1332 -3.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24549 0.6245 -1.1942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24550 1.7208 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24551 3.1556 -0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24552 4.2518 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24553 5.6866 -0.0214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24554 3.9133 1.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24555 1.3822 1.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24556 -0.0526 1.7284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24557 2.4785 2.3148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24558 -0.8103 -0.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24559 -1.2477 -2.1915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24560 -0.3728 0.6780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24561 -2.2451 -0.3193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24562 -3.3413 -1.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24563 -4.7761 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24564 -5.1146 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24565 -4.0184 1.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24566 -2.5836 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24567 -1.4874 2.1658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24568 -0.3911 3.1897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24569 1 2 1 0
24570 2 3 2 0
24571 2 4 1 0
24572 4 5 1 0
24573 5 6 1 6
24574 6 7 1 0
24575 7 8 1 0
24576 7 9 2 0
24577 5 10 1 0
24578 10 11 2 0
24579 10 12 1 0
24580 4 13 1 0
24581 13 14 2 0
24582 13 15 2 0
24583 13 16 1 0
24584 16 17 2 0
24585 17 18 1 0
24586 18 19 2 0
24587 19 20 1 0
24588 20 21 2 0
24589 21 22 1 0
24590 22 23 3 0
24591 21 16 1 0
24592 M END
24593 $$$$
24594
24595 RDKit 2D
24596
24597 23 23 0 0 0 0 0 0 0 0999 V2000
24598 4.1485 3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24599 4.2772 1.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24600 5.6358 1.0419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24601 3.0474 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24602 3.1761 -0.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24603 1.9462 -1.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24604 0.5876 -0.8985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24605 0.4589 0.5959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24606 -0.6423 -1.7573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24607 -2.0009 -1.1215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24608 -2.6366 -2.4801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24609 -1.3651 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24610 -3.3595 -0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24611 -4.5894 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24612 -5.9480 -0.7088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24613 -6.0767 0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24614 -4.8469 1.6444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24615 -3.4882 1.0087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24616 -2.2584 1.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24617 -1.0285 2.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24618 4.5347 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24619 4.6635 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24620 5.7646 -0.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24621 1 2 1 0
24622 2 3 2 0
24623 2 4 1 0
24624 4 5 1 0
24625 5 6 1 6
24626 6 7 1 0
24627 7 8 2 0
24628 7 9 1 0
24629 9 10 1 0
24630 10 11 2 0
24631 10 12 2 0
24632 10 13 1 0
24633 13 14 2 0
24634 14 15 1 0
24635 15 16 2 0
24636 16 17 1 0
24637 17 18 2 0
24638 18 19 1 0
24639 19 20 3 0
24640 5 21 1 0
24641 21 22 2 0
24642 21 23 1 0
24643 18 13 1 0
24644 M END
24645 $$$$
24646
24647 RDKit 2D
24648
24649 23 23 0 0 0 0 0 0 0 0999 V2000
24650 2.2823 -3.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24651 0.8462 -2.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24652 -0.2470 -3.6421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24653 0.5032 -1.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24654 1.5964 -0.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24655 3.0325 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24656 4.1257 0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24657 5.5618 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24658 6.6549 1.0604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24659 1.2535 1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24660 -0.1826 1.7659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24661 2.3466 2.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24662 -0.9329 -0.7215 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24663 -1.3660 -2.1576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24664 -0.4997 0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24665 -2.3690 -0.2884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24666 -3.4621 -1.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24667 -4.8982 -0.8823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24668 -5.2412 0.5779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24669 -4.1480 1.6051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24670 -2.7119 1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24671 -1.6187 2.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24672 -0.5256 3.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24673 1 2 1 0
24674 2 3 2 0
24675 2 4 1 0
24676 4 5 1 0
24677 5 6 1 6
24678 6 7 1 0
24679 7 8 1 0
24680 8 9 1 0
24681 5 10 1 0
24682 10 11 2 0
24683 10 12 1 0
24684 4 13 1 0
24685 13 14 2 0
24686 13 15 2 0
24687 13 16 1 0
24688 16 17 2 0
24689 17 18 1 0
24690 18 19 2 0
24691 19 20 1 0
24692 20 21 2 0
24693 21 22 1 0
24694 22 23 3 0
24695 21 16 1 0
24696 M END
24697 $$$$
24698
24699 RDKit 2D
24700
24701 23 23 0 0 0 0 0 0 0 0999 V2000
24702 6.2876 -2.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24703 5.8349 -1.4024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24704 6.8470 -0.2953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24705 4.3701 -1.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24706 3.9174 0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24707 2.4526 0.6737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24708 1.4405 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24709 -0.0243 -0.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24710 -1.0365 -1.2174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24711 -2.5013 -0.8943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24712 -2.8243 -2.3591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24713 -2.1783 0.5705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24714 -3.9661 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24715 -4.9782 -1.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24716 -6.4430 -1.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24717 -6.8957 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24718 -5.8836 1.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24719 -4.4187 0.8587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24720 -3.4066 1.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24721 -2.3945 3.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24722 4.9296 1.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24723 4.4769 2.8878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24724 6.3944 1.1347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24725 1 2 1 0
24726 2 3 2 0
24727 2 4 1 0
24728 4 5 1 0
24729 5 6 1 1
24730 6 7 1 0
24731 7 8 1 0
24732 8 9 1 0
24733 9 10 1 0
24734 10 11 2 0
24735 10 12 2 0
24736 10 13 1 0
24737 13 14 2 0
24738 14 15 1 0
24739 15 16 2 0
24740 16 17 1 0
24741 17 18 2 0
24742 18 19 1 0
24743 19 20 3 0
24744 5 21 1 0
24745 21 22 2 0
24746 21 23 1 0
24747 18 13 1 0
24748 M END
24749 $$$$
24750
24751 RDKit 2D
24752
24753 21 21 0 0 0 0 0 0 0 0999 V2000
24754 -3.3915 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24755 -1.9182 -1.1862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24756 -0.9372 -2.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24757 0.5360 -2.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24758 -1.4295 -3.7379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24759 -1.4260 0.2307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24760 -2.4070 1.3655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24761 -1.9148 2.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24762 -3.8802 1.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24763 -4.8612 2.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24764 0.0472 0.5129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24765 -0.2350 1.9861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24766 0.3294 -0.9603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24767 1.5204 0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24768 2.0127 2.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24769 3.4859 2.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24770 4.4669 1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24771 3.9746 -0.0575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24772 2.5014 -0.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24773 2.0092 -1.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24774 1.5170 -3.1735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24775 2 1 1 6
24776 2 3 1 0
24777 3 4 2 0
24778 3 5 1 0
24779 2 6 1 0
24780 6 7 1 0
24781 7 8 2 0
24782 7 9 1 0
24783 9 10 1 0
24784 6 11 1 0
24785 11 12 2 0
24786 11 13 2 0
24787 11 14 1 0
24788 14 15 2 0
24789 15 16 1 0
24790 16 17 2 0
24791 17 18 1 0
24792 18 19 2 0
24793 19 20 1 0
24794 20 21 3 0
24795 19 14 1 0
24796 M END
24797 $$$$
24798
24799 RDKit 2D
24800
24801 21 21 0 0 0 0 0 0 0 0999 V2000
24802 5.7189 2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24803 4.7702 0.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24804 3.2896 1.0948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24805 2.3410 -0.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24806 2.8729 -1.4696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24807 0.8604 0.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24808 -0.0883 -0.9884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24809 -1.5688 -0.7478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24810 -1.8094 -2.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24811 -1.3282 0.7328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24812 -3.0494 -0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24813 -3.9981 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24814 -5.4787 -1.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24815 -6.0106 -0.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24816 -5.0619 1.1360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24817 -3.5813 0.8954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24818 -2.6327 2.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24819 -1.6840 3.2192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24820 5.3021 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24821 4.3535 -1.7102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24822 6.7827 -0.7889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24823 2 1 1 1
24824 2 3 1 0
24825 3 4 1 0
24826 4 5 2 0
24827 4 6 1 0
24828 6 7 1 0
24829 7 8 1 0
24830 8 9 2 0
24831 8 10 2 0
24832 8 11 1 0
24833 11 12 2 0
24834 12 13 1 0
24835 13 14 2 0
24836 14 15 1 0
24837 15 16 2 0
24838 16 17 1 0
24839 17 18 3 0
24840 2 19 1 0
24841 19 20 2 0
24842 19 21 1 0
24843 16 11 1 0
24844 M END
24845 $$$$
24846
24847 RDKit 2D
24848
24849 22 22 0 0 0 0 0 0 0 0999 V2000
24850 -4.6223 2.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24851 -3.6615 1.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24852 -4.1787 -0.2448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24853 -2.1836 1.4194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24854 -1.6664 2.8274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24855 -1.2227 0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24856 -1.7399 -1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24857 -3.2178 -1.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24858 -0.7791 -2.2924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24859 0.6989 -2.0363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24860 -1.2962 -3.7004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24861 0.2552 0.5237 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24862 -0.0009 2.0016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24863 0.5114 -0.9543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24864 1.7332 0.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24865 2.2503 2.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24866 3.7283 2.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24867 4.6891 1.2921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24868 4.1720 -0.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24869 2.6940 -0.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24870 2.1769 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24871 1.6597 -3.1881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24872 2 1 1 1
24873 2 3 1 0
24874 2 4 1 0
24875 4 5 2 0
24876 4 6 1 0
24877 6 7 1 0
24878 7 8 1 6
24879 7 9 1 0
24880 9 10 2 0
24881 9 11 1 0
24882 6 12 1 0
24883 12 13 2 0
24884 12 14 2 0
24885 12 15 1 0
24886 15 16 2 0
24887 16 17 1 0
24888 17 18 2 0
24889 18 19 1 0
24890 19 20 2 0
24891 20 21 1 0
24892 21 22 3 0
24893 20 15 1 0
24894 M END
24895 $$$$
24896
24897 RDKit 2D
24898
24899 22 22 0 0 0 0 0 0 0 0999 V2000
24900 2.3370 1.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24901 3.2536 0.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24902 2.6836 -0.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24903 1.1970 -0.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24904 0.2804 0.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24905 0.6271 -2.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24906 1.5437 -3.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24907 -0.8595 -2.5585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24908 -1.7761 -1.3711 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24909 -2.9635 -2.2877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24910 -0.5888 -0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24911 -2.6927 -0.1837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24912 -4.1793 -0.3839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24913 -5.0959 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24914 -4.5259 2.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24915 -3.0393 2.3911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24916 -2.1227 1.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24917 -0.6362 1.4039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24918 0.8504 1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24919 4.7402 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24920 5.3102 2.2043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24921 5.6568 -0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24922 2 1 1 1
24923 2 3 1 0
24924 3 4 1 0
24925 4 5 2 0
24926 4 6 1 0
24927 6 7 1 6
24928 6 8 1 0
24929 8 9 1 0
24930 9 10 2 0
24931 9 11 2 0
24932 9 12 1 0
24933 12 13 2 0
24934 13 14 1 0
24935 14 15 2 0
24936 15 16 1 0
24937 16 17 2 0
24938 17 18 1 0
24939 18 19 3 0
24940 2 20 1 0
24941 20 21 2 0
24942 20 22 1 0
24943 17 12 1 0
24944 M END
24945 $$$$
24946
24947 RDKit 2D
24948
24949 23 24 0 0 0 0 0 0 0 0999 V2000
24950 -3.9665 -2.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24951 -3.9309 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24952 -3.8952 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24953 -5.1761 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24954 -5.1405 2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24955 -3.8240 3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24956 -2.5431 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24957 -2.5787 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24958 -1.2979 0.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
24959 -0.5172 1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24960 -2.0785 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24961 -0.0170 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24962 1.2994 0.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24963 2.5803 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24964 3.8968 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24965 5.1776 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24966 6.4941 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24967 6.5298 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24968 5.2489 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24969 3.9324 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24970 -0.0527 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24971 1.2282 -2.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24972 -1.3692 -2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24973 1 2 3 0
24974 2 3 1 0
24975 3 4 2 0
24976 4 5 1 0
24977 5 6 2 0
24978 6 7 1 0
24979 7 8 2 0
24980 8 9 1 0
24981 9 10 2 0
24982 9 11 2 0
24983 9 12 1 0
24984 12 13 1 0
24985 13 14 2 0
24986 14 15 1 0
24987 15 16 2 0
24988 16 17 1 0
24989 17 18 2 0
24990 18 19 1 0
24991 19 20 2 0
24992 12 21 1 0
24993 21 22 1 0
24994 21 23 2 0
24995 8 3 1 0
24996 20 15 1 0
24997 M END
24998 $$$$
24999
25000 RDKit 2D
25001
25002 23 24 0 0 0 0 0 0 0 0999 V2000
25003 -1.6267 -2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25004 -2.8655 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25005 -4.1043 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25006 -5.4562 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25007 -6.6950 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25008 -6.5820 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25009 -5.2301 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25010 -3.9913 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25011 -2.6394 1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25012 -3.2894 2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25013 -1.9895 -0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25014 -1.2876 1.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25015 -0.0488 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25016 -0.1618 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25017 1.3031 1.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25018 2.5419 0.6582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25019 3.8938 1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25020 5.1326 0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25021 5.0196 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25022 6.2584 -1.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25023 7.6103 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25024 7.7233 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25025 6.4845 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25026 1 2 3 0
25027 2 3 1 0
25028 3 4 2 0
25029 4 5 1 0
25030 5 6 2 0
25031 6 7 1 0
25032 7 8 2 0
25033 8 9 1 0
25034 9 10 2 0
25035 9 11 2 0
25036 9 12 1 0
25037 12 13 1 0
25038 13 14 2 0
25039 13 15 1 0
25040 15 16 1 0
25041 16 17 2 0
25042 17 18 1 0
25043 18 19 2 0
25044 19 20 1 0
25045 20 21 2 0
25046 21 22 1 0
25047 22 23 2 0
25048 8 3 1 0
25049 23 18 1 0
25050 M END
25051 $$$$
25052
25053 RDKit 2D
25054
25055 16 16 0 0 0 0 0 0 0 0999 V2000
25056 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25057 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25058 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25059 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25060 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25061 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25062 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25063 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25064 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25065 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25066 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25067 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25068 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25069 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25070 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25071 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25072 1 2 3 0
25073 2 3 1 0
25074 3 4 2 0
25075 4 5 1 0
25076 5 6 2 0
25077 6 7 1 0
25078 7 8 2 0
25079 8 9 1 0
25080 9 10 2 0
25081 9 11 2 0
25082 9 12 1 0
25083 12 13 1 0
25084 12 14 1 0
25085 14 15 2 0
25086 14 16 1 0
25087 8 3 1 0
25088 M END
25089 $$$$
25090
25091 RDKit 2D
25092
25093 16 16 0 0 0 0 0 0 0 0999 V2000
25094 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25095 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25096 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25097 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25098 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25099 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25100 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25101 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25102 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25103 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25104 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25105 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25106 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25107 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25108 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25109 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25110 1 2 3 0
25111 2 3 1 0
25112 3 4 2 0
25113 4 5 1 0
25114 5 6 2 0
25115 6 7 1 0
25116 7 8 2 0
25117 8 9 1 0
25118 9 10 2 0
25119 9 11 2 0
25120 9 12 1 0
25121 12 13 2 3
25122 13 14 1 0
25123 13 15 1 0
25124 15 16 1 0
25125 8 3 1 0
25126 M END
25127 $$$$
25128
25129 RDKit 2D
25130
25131 16 16 0 0 0 0 0 0 0 0999 V2000
25132 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25133 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25134 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25135 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25136 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25137 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25138 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25139 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25140 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25141 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25142 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25143 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25144 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25145 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25146 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25147 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25148 1 2 3 0
25149 2 3 1 0
25150 3 4 2 0
25151 4 5 1 0
25152 5 6 2 0
25153 6 7 1 0
25154 7 8 2 0
25155 8 9 1 0
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25157 9 11 2 0
25158 9 12 1 0
25159 12 13 1 0
25160 13 14 2 0
25161 13 15 1 0
25162 15 16 1 0
25163 8 3 1 0
25164 M END
25165 $$$$
25166
25167 RDKit 2D
25168
25169 16 16 0 0 0 0 0 0 0 0999 V2000
25170 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25171 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25172 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25173 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25174 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25175 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25176 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25177 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25178 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25179 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25180 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25181 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25182 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25183 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25184 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25185 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25186 1 2 3 0
25187 2 3 1 0
25188 3 4 2 0
25189 4 5 1 0
25190 5 6 2 0
25191 6 7 1 0
25192 7 8 2 0
25193 8 9 1 0
25194 9 10 2 0
25195 9 11 2 0
25196 9 12 1 0
25197 12 13 1 0
25198 13 14 1 0
25199 14 15 2 0
25200 14 16 1 0
25201 8 3 1 0
25202 M END
25203 $$$$
25204
25205 RDKit 2D
25206
25207 19 19 0 0 0 0 0 0 0 0999 V2000
25208 -0.4630 -3.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25209 -1.4457 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25210 -2.4285 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25211 -3.9012 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25212 -4.8840 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25213 -4.3940 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25214 -2.9212 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25215 -1.9384 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25216 -0.4657 0.7457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25217 -0.7501 2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25218 -0.1812 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25219 1.0071 1.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25220 1.4972 2.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25221 1.9899 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25222 1.4998 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25223 3.4627 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25224 3.9527 1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25225 4.4454 -0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25226 5.9182 -0.6674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25227 1 2 3 0
25228 2 3 1 0
25229 3 4 2 0
25230 4 5 1 0
25231 5 6 2 0
25232 6 7 1 0
25233 7 8 2 0
25234 8 9 1 0
25235 9 10 2 0
25236 9 11 2 0
25237 9 12 1 0
25238 12 13 1 0
25239 12 14 1 0
25240 14 15 2 0
25241 14 16 1 0
25242 16 17 2 0
25243 16 18 1 0
25244 18 19 1 0
25245 8 3 1 0
25246 M END
25247 $$$$
25248
25249 RDKit 2D
25250
25251 19 19 0 0 0 0 0 0 0 0999 V2000
25252 -0.5442 -3.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25253 -1.6463 -2.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25254 -2.7485 -0.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25255 -4.1807 -1.4443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25256 -5.2829 -0.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25257 -4.9528 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25258 -3.5205 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25259 -2.4184 0.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25260 -0.9861 0.9104 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25261 -1.4319 2.3426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25262 -0.5404 -0.5219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25263 0.4461 1.3561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25264 1.5483 0.3386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25265 2.9805 0.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25266 3.3106 2.2476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25267 4.0826 -0.2331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25268 3.7525 -1.6964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25269 5.5149 0.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25270 6.6170 -0.8049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25271 1 2 3 0
25272 2 3 1 0
25273 3 4 2 0
25274 4 5 1 0
25275 5 6 2 0
25276 6 7 1 0
25277 7 8 2 0
25278 8 9 1 0
25279 9 10 2 0
25280 9 11 2 0
25281 9 12 1 0
25282 12 13 1 0
25283 13 14 1 0
25284 14 15 2 0
25285 14 16 1 0
25286 16 17 2 0
25287 16 18 1 0
25288 18 19 1 0
25289 8 3 1 0
25290 M END
25291 $$$$
25292
25293 RDKit 2D
25294
25295 18 18 0 0 0 0 0 0 0 0999 V2000
25296 5.8771 1.1582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25297 4.7545 0.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25298 3.6319 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25299 2.2090 -0.3567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25300 1.9088 1.1129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25301 1.0864 -1.3516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25302 1.3866 -2.8212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25303 -0.3365 -0.8768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25304 -0.8113 -2.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25305 0.1383 0.5461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25306 -1.7594 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25307 -2.8820 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25308 -4.3049 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25309 -4.6051 0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25310 -3.4825 1.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25311 -2.0596 1.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25312 -0.9370 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25313 0.1856 3.0574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25314 1 2 3 0
25315 2 3 1 0
25316 3 4 1 0
25317 4 5 2 0
25318 4 6 1 0
25319 6 7 1 0
25320 6 8 1 0
25321 8 9 2 0
25322 8 10 2 0
25323 8 11 1 0
25324 11 12 2 0
25325 12 13 1 0
25326 13 14 2 0
25327 14 15 1 0
25328 15 16 2 0
25329 16 17 1 0
25330 17 18 3 0
25331 16 11 1 0
25332 M END
25333 $$$$
25334
25335 RDKit 2D
25336
25337 18 18 0 0 0 0 0 0 0 0999 V2000
25338 7.1517 0.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25339 5.6852 0.4769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25340 4.2186 0.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25341 3.2126 -0.3208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25342 3.6731 -1.7483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25343 1.7460 -0.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25344 0.7400 -1.1185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25345 -0.7266 -0.8036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25346 -1.0415 -2.2701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25347 -0.4116 0.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25348 -2.1931 -0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25349 -3.1991 -1.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25350 -4.6657 -1.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25351 -5.1263 0.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25352 -4.1203 1.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25353 -2.6537 0.9389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25354 -1.6477 2.0515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25355 -0.6417 3.1642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25356 1 2 3 0
25357 2 3 1 0
25358 3 4 1 0
25359 4 5 2 0
25360 4 6 1 0
25361 6 7 1 0
25362 7 8 1 0
25363 8 9 2 0
25364 8 10 2 0
25365 8 11 1 0
25366 11 12 2 0
25367 12 13 1 0
25368 13 14 2 0
25369 14 15 1 0
25370 15 16 2 0
25371 16 17 1 0
25372 17 18 3 0
25373 16 11 1 0
25374 M END
25375 $$$$
25376
25377 RDKit 2D
25378
25379 21 21 0 0 0 0 0 0 0 0999 V2000
25380 7.7351 0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25381 6.3209 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25382 5.1807 -0.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25383 3.7665 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25384 3.4925 1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25385 2.6263 -0.9287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25386 1.2122 -0.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25387 0.9381 1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25388 0.0720 -1.4033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25389 0.3460 -2.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25390 -1.3422 -0.9032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25391 -1.8423 -2.3174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25392 -0.8421 0.5109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25393 -2.7564 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25394 -3.8966 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25395 -5.3107 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25396 -5.5848 0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25397 -4.4446 1.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25398 -3.0304 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25399 -1.8902 2.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25400 -0.7501 3.0210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25401 1 2 1 0
25402 2 3 1 0
25403 3 4 1 0
25404 4 5 2 0
25405 4 6 1 0
25406 6 7 1 0
25407 7 8 2 0
25408 7 9 1 0
25409 9 10 1 0
25410 9 11 1 0
25411 11 12 2 0
25412 11 13 2 0
25413 11 14 1 0
25414 14 15 2 0
25415 15 16 1 0
25416 16 17 2 0
25417 17 18 1 0
25418 18 19 2 0
25419 19 20 1 0
25420 20 21 3 0
25421 19 14 1 0
25422 M END
25423 $$$$
25424
25425 RDKit 2D
25426
25427 21 21 0 0 0 0 0 0 0 0999 V2000
25428 8.2362 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25429 7.1316 0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25430 5.7004 0.8689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25431 4.5958 -0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25432 4.9224 -1.6099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25433 3.1647 0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25434 2.0601 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25435 2.3866 -2.1755 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25436 0.6289 -0.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25437 -0.4757 -1.2770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25438 -1.9069 -0.8278 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25439 -2.3561 -2.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25440 -1.4576 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25441 -3.3380 -0.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25442 -4.4426 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25443 -5.8738 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25444 -6.2003 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25445 -5.0957 1.5347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25446 -3.6646 1.0854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25447 -2.5599 2.1002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25448 -1.4553 3.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25449 1 2 1 0
25450 2 3 1 0
25451 3 4 1 0
25452 4 5 2 0
25453 4 6 1 0
25454 6 7 1 0
25455 7 8 2 0
25456 7 9 1 0
25457 9 10 1 0
25458 10 11 1 0
25459 11 12 2 0
25460 11 13 2 0
25461 11 14 1 0
25462 14 15 2 0
25463 15 16 1 0
25464 16 17 2 0
25465 17 18 1 0
25466 18 19 2 0
25467 19 20 1 0
25468 20 21 3 0
25469 19 14 1 0
25470 M END
25471 $$$$
25472
25473 RDKit 2D
25474
25475 21 21 0 0 0 0 0 0 0 0999 V2000
25476 -1.0322 -3.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25477 -2.1122 -2.0881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25478 -3.1921 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25479 -4.6336 -1.4618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25480 -5.7135 -0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25481 -5.3519 1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25482 -3.9104 1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25483 -2.8305 0.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25484 -1.3889 0.8234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25485 -1.8037 2.2649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25486 -0.9742 -0.6181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25487 0.0526 1.2381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25488 0.4142 2.6939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25489 1.1325 0.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25490 0.7709 -1.2587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25491 2.5740 0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25492 3.6540 -0.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25493 5.0955 -0.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25494 5.4571 1.4412 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25495 6.1754 -1.0556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25496 7.6169 -0.6408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25497 1 2 3 0
25498 2 3 1 0
25499 3 4 2 0
25500 4 5 1 0
25501 5 6 2 0
25502 6 7 1 0
25503 7 8 2 0
25504 8 9 1 0
25505 9 10 2 0
25506 9 11 2 0
25507 9 12 1 0
25508 12 13 1 0
25509 12 14 1 0
25510 14 15 2 0
25511 14 16 1 0
25512 16 17 1 0
25513 17 18 1 0
25514 18 19 2 0
25515 18 20 1 0
25516 20 21 1 0
25517 8 3 1 0
25518 M END
25519 $$$$
25520
25521 RDKit 2D
25522
25523 21 21 0 0 0 0 0 0 0 0999 V2000
25524 -1.3013 -3.0094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25525 -2.4640 -2.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25526 -3.6266 -1.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25527 -5.0287 -1.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25528 -6.1913 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25529 -5.9519 0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25530 -4.5497 1.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25531 -3.3871 0.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25532 -1.9850 0.8999 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25533 -2.5180 2.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25534 -1.4520 -0.5022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25535 -0.5829 1.4329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25536 0.5798 0.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25537 1.9819 1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25538 2.2214 2.4988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25539 3.1445 0.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25540 4.5466 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25541 5.7093 -0.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25542 5.4698 -1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25543 7.1114 0.1885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25544 8.2740 -0.7593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25545 1 2 3 0
25546 2 3 1 0
25547 3 4 2 0
25548 4 5 1 0
25549 5 6 2 0
25550 6 7 1 0
25551 7 8 2 0
25552 8 9 1 0
25553 9 10 2 0
25554 9 11 2 0
25555 9 12 1 0
25556 12 13 1 0
25557 13 14 1 0
25558 14 15 2 0
25559 14 16 1 0
25560 16 17 1 0
25561 17 18 1 0
25562 18 19 2 0
25563 18 20 1 0
25564 20 21 1 0
25565 8 3 1 0
25566 M END
25567 $$$$
25568
25569 RDKit 2D
25570
25571 23 23 0 0 0 0 0 0 0 0999 V2000
25572 -1.7899 -3.0796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25573 -2.9268 -2.1011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25574 -4.0638 -1.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25575 -5.4796 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25576 -6.6165 -0.6396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25577 -6.3376 0.8343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25578 -4.9218 1.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25579 -3.7849 0.3512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25580 -2.3690 0.8466 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25581 -2.8644 2.2624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25582 -1.8736 -0.5693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25583 -0.9532 1.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25584 -0.6743 2.8158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25585 0.1837 0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25586 -0.0952 -1.1104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25587 1.5996 0.8589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25588 2.7365 -0.1196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25589 4.1524 0.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25590 5.2893 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25591 6.7051 -0.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25592 6.9840 1.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25593 7.8421 -1.0858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25594 9.2579 -0.5904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25595 1 2 3 0
25596 2 3 1 0
25597 3 4 2 0
25598 4 5 1 0
25599 5 6 2 0
25600 6 7 1 0
25601 7 8 2 0
25602 8 9 1 0
25603 9 10 2 0
25604 9 11 2 0
25605 9 12 1 0
25606 12 13 1 0
25607 12 14 1 0
25608 14 15 2 0
25609 14 16 1 0
25610 16 17 1 0
25611 17 18 1 0
25612 18 19 1 0
25613 19 20 1 0
25614 20 21 2 0
25615 20 22 1 0
25616 22 23 1 0
25617 8 3 1 0
25618 M END
25619 $$$$
25620
25621 RDKit 2D
25622
25623 23 23 0 0 0 0 0 0 0 0999 V2000
25624 -2.1940 -3.0143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25625 -3.3911 -2.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25626 -4.5883 -1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25627 -5.9695 -1.7916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25628 -7.1667 -0.8878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25629 -6.9826 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25630 -5.6013 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25631 -4.4041 0.2819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25632 -3.0229 0.8668 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25633 -3.6077 2.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25634 -2.4380 -0.5145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25635 -1.6416 1.4516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25636 -0.4444 0.5478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25637 0.9368 1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25638 1.1210 2.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25639 2.1340 0.2289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25640 3.5153 0.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25641 4.7124 -0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25642 6.0937 0.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25643 7.2908 -0.4089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25644 7.1067 -1.8976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25645 8.6721 0.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25646 9.8693 -0.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25647 1 2 3 0
25648 2 3 1 0
25649 3 4 2 0
25650 4 5 1 0
25651 5 6 2 0
25652 6 7 1 0
25653 7 8 2 0
25654 8 9 1 0
25655 9 10 2 0
25656 9 11 2 0
25657 9 12 1 0
25658 12 13 1 0
25659 13 14 1 0
25660 14 15 2 0
25661 14 16 1 0
25662 16 17 1 0
25663 17 18 1 0
25664 18 19 1 0
25665 19 20 1 0
25666 20 21 2 0
25667 20 22 1 0
25668 22 23 1 0
25669 8 3 1 0
25670 M END
25671 $$$$
25672
25673 RDKit 2D
25674
25675 22 22 0 0 0 0 0 0 0 0999 V2000
25676 9.5855 0.2919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25677 8.1823 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25678 7.0216 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25679 5.6184 0.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25680 4.4576 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25681 3.0545 -0.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25682 1.8937 -0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25683 0.4906 -0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25684 0.2481 1.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25685 -0.6702 -1.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25686 -0.4277 -2.8682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25687 -2.0734 -0.8578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25688 -2.6035 -2.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25689 -1.5432 0.5454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25690 -3.4765 -0.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25691 -4.6373 -1.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25692 -6.0405 -0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25693 -6.2829 0.7327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25694 -5.1222 1.6828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25695 -3.7190 1.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25696 -2.5583 2.1028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25697 -1.3975 3.0529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25698 1 2 1 0
25699 2 3 1 0
25700 3 4 1 0
25701 4 5 1 0
25702 5 6 1 0
25703 6 7 1 0
25704 7 8 1 0
25705 8 9 2 0
25706 8 10 1 0
25707 10 11 1 0
25708 10 12 1 0
25709 12 13 2 0
25710 12 14 2 0
25711 12 15 1 0
25712 15 16 2 0
25713 16 17 1 0
25714 17 18 2 0
25715 18 19 1 0
25716 19 20 2 0
25717 20 21 1 0
25718 21 22 3 0
25719 20 15 1 0
25720 M END
25721 $$$$
25722
25723 RDKit 2D
25724
25725 22 22 0 0 0 0 0 0 0 0999 V2000
25726 10.1664 1.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25727 8.9943 0.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25728 7.5976 0.7021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25729 6.4255 -0.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25730 5.0288 0.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25731 3.8567 -0.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25732 2.4600 -0.0758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25733 1.2879 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25734 1.5124 -2.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25735 -0.1088 -0.4647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25736 -1.2809 -1.4007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25737 -2.6776 -0.8537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25738 -3.2247 -2.2503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25739 -2.1305 0.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25740 -4.0743 -0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25741 -5.2464 -1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25742 -6.6431 -0.6955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25743 -6.8676 0.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25744 -5.6955 1.7236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25745 -4.2988 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25746 -3.1267 2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25747 -1.9546 3.0486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25748 1 2 1 0
25749 2 3 1 0
25750 3 4 1 0
25751 4 5 1 0
25752 5 6 1 0
25753 6 7 1 0
25754 7 8 1 0
25755 8 9 2 0
25756 8 10 1 0
25757 10 11 1 0
25758 11 12 1 0
25759 12 13 2 0
25760 12 14 2 0
25761 12 15 1 0
25762 15 16 2 0
25763 16 17 1 0
25764 17 18 2 0
25765 18 19 1 0
25766 19 20 2 0
25767 20 21 1 0
25768 21 22 3 0
25769 20 15 1 0
25770 M END
25771 $$$$
25772
25773 RDKit 2D
25774
25775 22 22 0 0 0 0 0 0 0 0999 V2000
25776 -1.1488 -3.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25777 -2.2779 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25778 -3.4070 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25779 -4.8268 -1.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25780 -5.9559 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25781 -5.6653 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25782 -4.2456 1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25783 -3.1164 0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25784 -1.6967 0.8563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25785 -2.1808 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25786 -1.2126 -0.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25787 -0.2770 1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25788 0.0136 2.8120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25789 0.8521 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25790 0.5615 -1.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25791 2.2719 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25792 3.4010 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25793 4.8207 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25794 5.1113 1.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25795 5.9498 -0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25796 5.6593 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25797 7.3696 -0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25798 1 2 3 0
25799 2 3 1 0
25800 3 4 2 0
25801 4 5 1 0
25802 5 6 2 0
25803 6 7 1 0
25804 7 8 2 0
25805 8 9 1 0
25806 9 10 2 0
25807 9 11 2 0
25808 9 12 1 0
25809 12 13 1 0
25810 12 14 1 0
25811 14 15 2 0
25812 14 16 1 0
25813 16 17 1 0
25814 17 18 1 0
25815 18 19 1 6
25816 18 20 1 0
25817 20 21 2 0
25818 20 22 1 0
25819 8 3 1 0
25820 M END
25821 $$$$
25822
25823 RDKit 2D
25824
25825 22 22 0 0 0 0 0 0 0 0999 V2000
25826 -1.7262 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25827 -2.8602 -2.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25828 -3.9943 -1.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25829 -5.4116 -1.5629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25830 -6.5456 -0.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25831 -6.2623 0.8919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25832 -4.8450 1.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25833 -3.7110 0.4012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25834 -2.2937 0.8924 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25835 -2.7848 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25836 -1.8025 -0.5249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25837 -0.8764 1.3836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25838 0.2577 0.4018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25839 1.6750 0.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25840 1.9582 2.3659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25841 2.8090 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25842 4.2263 0.4023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25843 5.3603 -0.5796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25844 5.0770 -2.0526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25845 6.7776 -0.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25846 7.0609 1.3846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25847 7.9116 -1.0702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25848 1 2 3 0
25849 2 3 1 0
25850 3 4 2 0
25851 4 5 1 0
25852 5 6 2 0
25853 6 7 1 0
25854 7 8 2 0
25855 8 9 1 0
25856 9 10 2 0
25857 9 11 2 0
25858 9 12 1 0
25859 12 13 1 0
25860 13 14 1 0
25861 14 15 2 0
25862 14 16 1 0
25863 16 17 1 0
25864 17 18 1 0
25865 18 19 1 1
25866 18 20 1 0
25867 20 21 2 0
25868 20 22 1 0
25869 8 3 1 0
25870 M END
25871 $$$$
25872
25873 RDKit 2D
25874
25875 22 22 0 0 0 0 0 0 0 0999 V2000
25876 -1.0241 -2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25877 -2.1197 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25878 -3.2152 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25879 -4.6503 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25880 -5.7459 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25881 -5.4064 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25882 -3.9713 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25883 -2.8757 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25884 -1.4407 1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25885 -1.8772 2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25886 -1.0041 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25887 -0.0056 1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25888 1.0900 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25889 2.5251 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25890 3.6206 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25891 5.0557 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25892 5.3952 1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25893 6.1513 -0.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25894 7.5864 -0.2229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25895 0.7505 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25896 -0.6846 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25897 1.8461 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25898 1 2 3 0
25899 2 3 1 0
25900 3 4 2 0
25901 4 5 1 0
25902 5 6 2 0
25903 6 7 1 0
25904 7 8 2 0
25905 8 9 1 0
25906 9 10 2 0
25907 9 11 2 0
25908 9 12 1 0
25909 12 13 1 0
25910 13 14 1 1
25911 14 15 1 0
25912 15 16 1 0
25913 16 17 2 0
25914 16 18 1 0
25915 18 19 1 0
25916 13 20 1 0
25917 20 21 2 0
25918 20 22 1 0
25919 8 3 1 0
25920 M END
25921 $$$$
25922
25923 RDKit 2D
25924
25925 17 17 0 0 0 0 0 0 0 0999 V2000
25926 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25927 4.0315 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25928 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25929 2.1342 1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25930 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25931 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25932 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25933 -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25934 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25935 -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25936 -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25937 -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25938 -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25939 -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25940 -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25941 -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25942 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25943 1 2 1 0
25944 2 3 1 0
25945 3 4 2 0
25946 3 5 1 0
25947 5 6 1 0
25948 5 7 1 0
25949 7 8 2 0
25950 7 9 2 0
25951 7 10 1 0
25952 10 11 2 0
25953 11 12 1 0
25954 12 13 2 0
25955 13 14 1 0
25956 14 15 2 0
25957 15 16 1 0
25958 16 17 3 0
25959 15 10 1 0
25960 M END
25961 $$$$
25962
25963 RDKit 2D
25964
25965 17 17 0 0 0 0 0 0 0 0999 V2000
25966 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25967 4.6318 0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25968 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25969 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25970 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25971 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25972 -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
25973 -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25974 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25975 -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25976 -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25977 -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25978 -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25979 -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25980 -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25981 -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25982 -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25983 1 2 1 0
25984 2 3 1 0
25985 3 4 2 0
25986 3 5 1 0
25987 5 6 1 0
25988 6 7 1 0
25989 7 8 2 0
25990 7 9 2 0
25991 7 10 1 0
25992 10 11 2 0
25993 11 12 1 0
25994 12 13 2 0
25995 13 14 1 0
25996 14 15 2 0
25997 15 16 1 0
25998 16 17 3 0
25999 15 10 1 0
26000 M END
26001 $$$$
26002
26003 RDKit 2D
26004
26005 22 23 0 0 0 0 0 0 0 0999 V2000
26006 -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26007 -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26008 -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26009 -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26010 -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26011 -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26012 -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26013 -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26014 -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26015 -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26016 -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26017 -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26018 -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26019 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26020 0.8829 -0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26021 2.3698 1.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26022 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26023 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26024 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26025 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26026 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26027 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26028 1 2 3 0
26029 2 3 1 0
26030 3 4 2 0
26031 4 5 1 0
26032 5 6 2 0
26033 6 7 1 0
26034 7 8 2 0
26035 8 9 1 0
26036 9 10 2 0
26037 9 11 2 0
26038 9 12 1 0
26039 12 13 1 0
26040 12 14 1 0
26041 14 15 2 0
26042 14 16 1 0
26043 16 17 1 0
26044 17 18 2 0
26045 18 19 1 0
26046 19 20 2 0
26047 20 21 1 0
26048 21 22 2 0
26049 8 3 1 0
26050 22 17 1 0
26051 M END
26052 $$$$
26053
26054 RDKit 2D
26055
26056 22 23 0 0 0 0 0 0 0 0999 V2000
26057 -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26058 -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26059 -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26060 -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26061 -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26062 -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26063 -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26064 -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26065 -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26066 -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26067 -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26068 -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26069 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26070 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26071 2.2936 1.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26072 2.8571 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26073 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26074 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26075 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26076 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26077 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26078 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26079 1 2 3 0
26080 2 3 1 0
26081 3 4 2 0
26082 4 5 1 0
26083 5 6 2 0
26084 6 7 1 0
26085 7 8 2 0
26086 8 9 1 0
26087 9 10 2 0
26088 9 11 2 0
26089 9 12 1 0
26090 12 13 1 0
26091 13 14 1 0
26092 14 15 2 0
26093 14 16 1 0
26094 16 17 1 0
26095 17 18 2 0
26096 18 19 1 0
26097 19 20 2 0
26098 20 21 1 0
26099 21 22 2 0
26100 8 3 1 0
26101 22 17 1 0
26102 M END
26103 $$$$
26104
26105 RDKit 2D
26106
26107 16 16 0 0 0 0 0 0 0 0999 V2000
26108 4.3611 -0.0205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26109 2.8789 0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26110 2.3373 1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26111 1.9383 -0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26112 2.4799 -2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26113 0.4561 -0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26114 0.2257 -2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26115 0.6864 0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26116 -1.0261 -0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26117 -1.9667 -1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26118 -3.4489 -1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26119 -3.9905 -0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26120 -3.0499 1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26121 -1.5677 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26122 -0.6271 2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26123 0.3135 3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26124 1 2 1 0
26125 2 3 2 0
26126 2 4 1 0
26127 4 5 1 0
26128 4 6 1 0
26129 6 7 2 0
26130 6 8 2 0
26131 6 9 1 0
26132 9 10 2 0
26133 10 11 1 0
26134 11 12 2 0
26135 12 13 1 0
26136 13 14 2 0
26137 14 15 1 0
26138 15 16 3 0
26139 14 9 1 0
26140 M END
26141 $$$$
26142
26143 RDKit 2D
26144
26145 16 16 0 0 0 0 0 0 0 0999 V2000
26146 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26147 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26148 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26149 2.5440 0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26150 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26151 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26152 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26153 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26154 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26155 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26156 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26157 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26158 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26159 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26160 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26161 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26162 1 2 1 0
26163 2 3 2 0
26164 2 4 1 0
26165 4 5 1 0
26166 5 6 1 0
26167 6 7 2 0
26168 6 8 2 0
26169 6 9 1 0
26170 9 10 2 0
26171 10 11 1 0
26172 11 12 2 0
26173 12 13 1 0
26174 13 14 2 0
26175 14 15 1 0
26176 15 16 3 0
26177 14 9 1 0
26178 M END
26179 $$$$
26180
26181 RDKit 2D
26182
26183 23 24 0 0 0 0 0 0 0 0999 V2000
26184 -1.8021 -3.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26185 -2.6629 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26186 -3.5238 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26187 -5.0180 -1.0079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26188 -5.8788 0.2206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26189 -5.2454 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26190 -3.7511 1.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26191 -2.8903 0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26192 -1.3961 0.6144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26193 -1.5274 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26194 -1.2648 -0.8798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26195 0.0982 0.7457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26196 0.7316 2.1054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26197 0.9590 -0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26198 0.3255 -1.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26199 2.4532 -0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26200 3.3140 -1.5798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26201 4.8083 -1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26202 5.4417 -0.0889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26203 6.9359 0.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26204 4.5809 1.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26205 3.0866 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26206 2.2258 2.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26207 1 2 3 0
26208 2 3 1 0
26209 3 4 2 0
26210 4 5 1 0
26211 5 6 2 0
26212 6 7 1 0
26213 7 8 2 0
26214 8 9 1 0
26215 9 10 2 0
26216 9 11 2 0
26217 9 12 1 0
26218 12 13 1 0
26219 12 14 1 0
26220 14 15 2 0
26221 14 16 1 0
26222 16 17 2 0
26223 17 18 1 0
26224 18 19 2 0
26225 19 20 1 0
26226 19 21 1 0
26227 21 22 2 0
26228 22 23 1 0
26229 8 3 1 0
26230 22 16 1 0
26231 M END
26232 $$$$
26233
26234 RDKit 2D
26235
26236 23 24 0 0 0 0 0 0 0 0999 V2000
26237 -1.2727 -2.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26238 -2.4860 -2.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26239 -3.6993 -1.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26240 -5.0697 -1.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26241 -6.2830 -0.8790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26242 -6.1258 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26243 -4.7553 1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26244 -3.5421 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26245 -2.1716 0.9502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26246 -2.7813 2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26247 -1.5618 -0.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26248 -0.8011 1.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26249 0.4122 0.6779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26250 1.7827 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26251 1.9399 2.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26252 2.9960 0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26253 2.8388 -1.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26254 4.0520 -1.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26255 5.4225 -1.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26256 6.6358 -2.2404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26257 5.5797 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26258 4.3665 1.0154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26259 4.5237 2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26260 1 2 3 0
26261 2 3 1 0
26262 3 4 2 0
26263 4 5 1 0
26264 5 6 2 0
26265 6 7 1 0
26266 7 8 2 0
26267 8 9 1 0
26268 9 10 2 0
26269 9 11 2 0
26270 9 12 1 0
26271 12 13 1 0
26272 13 14 1 0
26273 14 15 2 0
26274 14 16 1 0
26275 16 17 2 0
26276 17 18 1 0
26277 18 19 2 0
26278 19 20 1 0
26279 19 21 1 0
26280 21 22 2 0
26281 22 23 1 0
26282 8 3 1 0
26283 22 16 1 0
26284 M END
26285 $$$$
26286
26287 RDKit 2D
26288
26289 22 23 0 0 0 0 0 0 0 0999 V2000
26290 -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26291 -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26292 -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26293 -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26294 -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26295 -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26296 -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26297 -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26298 -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26299 -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26300 -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26301 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26302 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26303 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26304 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26305 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26306 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26307 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26308 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26309 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26310 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26311 2.5375 2.2426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26312 1 2 3 0
26313 2 3 1 0
26314 3 4 2 0
26315 4 5 1 0
26316 5 6 2 0
26317 6 7 1 0
26318 7 8 2 0
26319 8 9 1 0
26320 9 10 2 0
26321 9 11 2 0
26322 9 12 1 0
26323 12 13 1 0
26324 12 14 1 0
26325 14 15 2 0
26326 14 16 1 0
26327 16 17 2 0
26328 17 18 1 0
26329 18 19 2 0
26330 19 20 1 0
26331 20 21 2 0
26332 21 22 1 0
26333 8 3 1 0
26334 21 16 1 0
26335 M END
26336 $$$$
26337
26338 RDKit 2D
26339
26340 22 23 0 0 0 0 0 0 0 0999 V2000
26341 -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26342 -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26343 -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26344 -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26345 -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26346 -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26347 -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26348 -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26349 -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26350 -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26351 -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26352 -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26353 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26354 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26355 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26356 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26357 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26358 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26359 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26360 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26361 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26362 4.9594 2.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26363 1 2 3 0
26364 2 3 1 0
26365 3 4 2 0
26366 4 5 1 0
26367 5 6 2 0
26368 6 7 1 0
26369 7 8 2 0
26370 8 9 1 0
26371 9 10 2 0
26372 9 11 2 0
26373 9 12 1 0
26374 12 13 1 0
26375 13 14 1 0
26376 14 15 2 0
26377 14 16 1 0
26378 16 17 2 0
26379 17 18 1 0
26380 18 19 2 0
26381 19 20 1 0
26382 20 21 2 0
26383 21 22 1 0
26384 8 3 1 0
26385 21 16 1 0
26386 M END
26387 $$$$
26388
26389 RDKit 2D
26390
26391 22 23 0 0 0 0 0 0 0 0999 V2000
26392 -1.5085 -3.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26393 -2.3263 -1.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26394 -3.1441 -0.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26395 -4.6420 -0.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26396 -5.4598 0.5972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26397 -4.7797 1.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26398 -3.2818 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26399 -2.4640 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26400 -0.9661 0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26401 -1.0456 2.3336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26402 -0.8866 -0.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26403 0.5318 0.9152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26404 1.3496 -0.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26405 0.6695 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26406 1.4873 -2.9367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26407 2.9852 -2.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26408 3.6653 -1.5202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26409 2.8475 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26410 3.5276 1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26411 2.7098 2.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26412 5.0255 1.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26413 5.7055 2.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26414 1 2 3 0
26415 2 3 1 0
26416 3 4 2 0
26417 4 5 1 0
26418 5 6 2 0
26419 6 7 1 0
26420 7 8 2 0
26421 8 9 1 0
26422 9 10 2 0
26423 9 11 2 0
26424 9 12 1 0
26425 12 13 1 0
26426 13 14 2 0
26427 14 15 1 0
26428 15 16 2 0
26429 16 17 1 0
26430 17 18 2 0
26431 18 19 1 0
26432 19 20 2 0
26433 19 21 1 0
26434 21 22 1 0
26435 8 3 1 0
26436 18 13 1 0
26437 M END
26438 $$$$
26439
26440 RDKit 2D
26441
26442 22 23 0 0 0 0 0 0 0 0999 V2000
26443 -1.4816 -3.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26444 -2.3443 -2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26445 -3.2071 -0.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26446 -4.7011 -1.0134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26447 -5.5639 0.2136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26448 -4.9326 1.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26449 -3.4386 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26450 -2.5758 0.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26451 -1.0818 0.6146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26452 -1.2155 2.1087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26453 -0.9481 -0.8794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26454 0.4122 0.7483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26455 1.0435 2.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26456 1.2750 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26457 0.6437 -1.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26458 2.7690 -0.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26459 3.6318 -1.5722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26460 5.1258 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26461 5.7571 -0.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26462 4.8943 1.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26463 3.4003 1.0156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26464 2.5375 2.2426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26465 1 2 3 0
26466 2 3 1 0
26467 3 4 2 0
26468 4 5 1 0
26469 5 6 2 0
26470 6 7 1 0
26471 7 8 2 0
26472 8 9 1 0
26473 9 10 2 0
26474 9 11 2 0
26475 9 12 1 0
26476 12 13 1 0
26477 12 14 1 0
26478 14 15 2 0
26479 14 16 1 0
26480 16 17 2 0
26481 17 18 1 0
26482 18 19 2 0
26483 19 20 1 0
26484 20 21 2 0
26485 21 22 1 0
26486 8 3 1 0
26487 21 16 1 0
26488 M END
26489 $$$$
26490
26491 RDKit 2D
26492
26493 22 23 0 0 0 0 0 0 0 0999 V2000
26494 -1.1482 -2.9542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26495 -2.3071 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26496 -3.4659 -1.0495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26497 -4.8702 -1.5769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26498 -6.0290 -0.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26499 -5.7837 0.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26500 -4.3794 1.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26501 -3.2206 0.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26502 -1.8164 0.9577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26503 -2.3438 2.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26504 -1.2890 -0.4465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26505 -0.4121 1.4851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26506 0.7467 0.5328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26507 2.1509 1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26508 2.3963 2.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26509 3.3098 0.1078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26510 3.0644 -1.3720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26511 4.2233 -2.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26512 5.6275 -1.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26513 5.8729 -0.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26514 4.7140 0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26515 4.9594 2.1150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26516 1 2 3 0
26517 2 3 1 0
26518 3 4 2 0
26519 4 5 1 0
26520 5 6 2 0
26521 6 7 1 0
26522 7 8 2 0
26523 8 9 1 0
26524 9 10 2 0
26525 9 11 2 0
26526 9 12 1 0
26527 12 13 1 0
26528 13 14 1 0
26529 14 15 2 0
26530 14 16 1 0
26531 16 17 2 0
26532 17 18 1 0
26533 18 19 2 0
26534 19 20 1 0
26535 20 21 2 0
26536 21 22 1 0
26537 8 3 1 0
26538 21 16 1 0
26539 M END
26540 $$$$
26541
26542 RDKit 2D
26543
26544 23 24 0 0 0 0 0 0 0 0999 V2000
26545 -2.0324 -3.2848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26546 -2.8557 -2.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26547 -3.6789 -0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26548 -5.1764 -0.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26549 -5.9997 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26550 -5.3254 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26551 -3.8278 1.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26552 -3.0046 0.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26553 -1.5071 0.6489 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26554 -1.5930 2.1465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26555 -1.4211 -0.8486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26556 -0.0095 0.7349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26557 0.6648 2.0748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26558 0.8137 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26559 0.1394 -1.8589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26560 2.3112 -0.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26561 3.1345 -1.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26562 4.6320 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26563 5.3063 -0.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26564 6.8038 -0.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26565 4.4831 0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26566 5.1574 2.3327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26567 2.9855 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26568 1 2 3 0
26569 2 3 1 0
26570 3 4 2 0
26571 4 5 1 0
26572 5 6 2 0
26573 6 7 1 0
26574 7 8 2 0
26575 8 9 1 0
26576 9 10 2 0
26577 9 11 2 0
26578 9 12 1 0
26579 12 13 1 0
26580 12 14 1 0
26581 14 15 2 0
26582 14 16 1 0
26583 16 17 2 0
26584 17 18 1 0
26585 18 19 2 0
26586 19 20 1 0
26587 19 21 1 0
26588 21 22 1 0
26589 21 23 2 0
26590 8 3 1 0
26591 23 16 1 0
26592 M END
26593 $$$$
26594
26595 RDKit 2D
26596
26597 23 24 0 0 0 0 0 0 0 0999 V2000
26598 -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26599 -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26600 -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26601 -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26602 -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26603 -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26604 -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26605 -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26606 -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26607 -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26608 -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26609 -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26610 0.2932 0.7600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26611 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26612 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26613 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26614 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26615 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26616 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26617 6.5679 -2.0466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26618 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26619 6.8290 0.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26620 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26621 1 2 3 0
26622 2 3 1 0
26623 3 4 2 0
26624 4 5 1 0
26625 5 6 2 0
26626 6 7 1 0
26627 7 8 2 0
26628 8 9 1 0
26629 9 10 2 0
26630 9 11 2 0
26631 9 12 1 0
26632 12 13 1 0
26633 13 14 1 0
26634 14 15 2 0
26635 14 16 1 0
26636 16 17 2 0
26637 17 18 1 0
26638 18 19 2 0
26639 19 20 1 0
26640 19 21 1 0
26641 21 22 1 0
26642 21 23 2 0
26643 8 3 1 0
26644 23 16 1 0
26645 M END
26646 $$$$
26647
26648 RDKit 2D
26649
26650 23 24 0 0 0 0 0 0 0 0999 V2000
26651 0.4100 -2.1467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26652 -1.0189 -1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26653 -2.4479 -1.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26654 -3.5575 -2.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26655 -4.9864 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26656 -5.3058 -0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26657 -4.1962 0.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26658 -2.7673 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26659 -1.6577 1.2407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26660 -2.6671 2.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26661 -0.6483 0.1312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26662 -0.5481 2.2501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26663 0.8808 1.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26664 1.2002 0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26665 2.6291 -0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26666 2.9485 -1.5935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26667 1.8389 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26668 4.3774 -2.0498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26669 4.6968 -3.5154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26670 3.7387 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26671 3.4193 2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26672 1.9904 2.8033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26673 1.6710 4.2689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26674 1 2 3 0
26675 2 3 1 0
26676 3 4 2 0
26677 4 5 1 0
26678 5 6 2 0
26679 6 7 1 0
26680 7 8 2 0
26681 8 9 1 0
26682 9 10 2 0
26683 9 11 2 0
26684 9 12 1 0
26685 12 13 1 0
26686 13 14 2 0
26687 14 15 1 0
26688 15 16 1 0
26689 16 17 2 0
26690 16 18 1 0
26691 18 19 1 0
26692 15 20 2 0
26693 20 21 1 0
26694 21 22 2 0
26695 22 23 1 0
26696 8 3 1 0
26697 22 13 1 0
26698 M END
26699 $$$$
26700
26701 RDKit 2D
26702
26703 23 24 0 0 0 0 0 0 0 0999 V2000
26704 -0.3172 -2.5219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26705 -1.6840 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26706 -3.0508 -1.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26707 -4.2694 -2.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26708 -5.6361 -1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26709 -5.7843 -0.0499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26710 -4.5657 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26711 -3.1989 0.2067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26712 -1.9804 1.0814 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26713 -2.8550 2.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26714 -1.1057 -0.1372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26715 -0.7618 1.9561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26716 0.6050 1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26717 0.7532 -0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26718 2.1200 -0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26719 3.3386 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26720 4.7053 -0.5160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26721 5.9239 0.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26722 4.8535 -2.0086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26723 6.2203 -2.6266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26724 3.1904 1.5947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26725 1.8236 2.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26726 1.6754 3.7054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26727 1 2 3 0
26728 2 3 1 0
26729 3 4 2 0
26730 4 5 1 0
26731 5 6 2 0
26732 6 7 1 0
26733 7 8 2 0
26734 8 9 1 0
26735 9 10 2 0
26736 9 11 2 0
26737 9 12 1 0
26738 12 13 1 0
26739 13 14 2 0
26740 14 15 1 0
26741 15 16 2 0
26742 16 17 1 0
26743 17 18 2 0
26744 17 19 1 0
26745 19 20 1 0
26746 16 21 1 0
26747 21 22 2 0
26748 22 23 1 0
26749 8 3 1 0
26750 22 13 1 0
26751 M END
26752 $$$$
26753
26754 RDKit 2D
26755
26756 23 24 0 0 0 0 0 0 0 0999 V2000
26757 -2.7659 -3.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26758 -1.8460 -2.6538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26759 -2.4121 -1.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26760 -3.8981 -1.0604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26761 -4.4642 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26762 -3.5443 1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26763 -2.0583 1.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26764 -1.1384 2.4939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26765 -1.7044 3.8830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26766 0.3477 2.2897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26767 1.2676 3.4745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26768 0.9138 0.9006 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26769 -0.4753 0.3345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26770 2.3028 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26771 1.4799 -0.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26772 0.5599 -1.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26773 1.1260 -3.0624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26774 2.6121 -3.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26775 3.5320 -2.0819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26776 2.9659 -0.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26777 3.8858 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26778 4.8057 1.6768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26779 -1.4922 -0.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26780 1 2 1 0
26781 2 3 1 0
26782 3 4 2 0
26783 4 5 1 0
26784 5 6 2 0
26785 6 7 1 0
26786 7 8 1 0
26787 8 9 2 0
26788 8 10 1 0
26789 10 11 1 0
26790 10 12 1 0
26791 12 13 2 0
26792 12 14 2 0
26793 12 15 1 0
26794 15 16 2 0
26795 16 17 1 0
26796 17 18 2 0
26797 18 19 1 0
26798 19 20 2 0
26799 20 21 1 0
26800 21 22 3 0
26801 7 23 2 0
26802 23 3 1 0
26803 20 15 1 0
26804 M END
26805 $$$$
26806
26807 RDKit 2D
26808
26809 23 24 0 0 0 0 0 0 0 0999 V2000
26810 -6.3343 -3.1131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26811 -4.9485 -2.5391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26812 -4.7528 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26813 -5.9428 -0.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26814 -5.7471 1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26815 -4.3613 1.9225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26816 -3.1712 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26817 -1.7854 1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26818 -1.5897 3.0706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26819 -0.5954 0.6704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26820 0.7904 1.2445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26821 1.9805 0.3314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26822 1.0674 -0.8587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26823 2.8936 1.5214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26824 3.1706 -0.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26825 2.9748 -2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26826 4.1649 -2.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26827 5.5507 -2.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26828 5.7464 -0.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26829 4.5564 -0.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26830 4.7521 1.4795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26831 4.9478 2.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26832 -3.3670 -0.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26833 1 2 1 0
26834 2 3 1 0
26835 3 4 2 0
26836 4 5 1 0
26837 5 6 2 0
26838 6 7 1 0
26839 7 8 1 0
26840 8 9 2 0
26841 8 10 1 0
26842 10 11 1 0
26843 11 12 1 0
26844 12 13 2 0
26845 12 14 2 0
26846 12 15 1 0
26847 15 16 2 0
26848 16 17 1 0
26849 17 18 2 0
26850 18 19 1 0
26851 19 20 2 0
26852 20 21 1 0
26853 21 22 3 0
26854 7 23 2 0
26855 23 3 1 0
26856 20 15 1 0
26857 M END
26858 $$$$
26859
26860 RDKit 2D
26861
26862 22 23 0 0 0 0 0 0 0 0999 V2000
26863 -1.7421 -3.2828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26864 -2.5581 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26865 -3.3741 -0.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26866 -4.8721 -0.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26867 -5.6881 0.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26868 -5.0061 1.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26869 -3.5081 1.8291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26870 -2.6921 0.5705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26871 -1.1941 0.6478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26872 -1.2715 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26873 -1.1167 -0.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26874 0.3039 0.7252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26875 0.9859 2.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26876 1.1199 -0.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26877 0.4379 -1.8694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26878 2.6179 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26879 3.4339 -1.7147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26880 4.9319 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26881 5.6139 -0.3013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26882 4.7979 0.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26883 5.4799 2.2933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26884 3.2999 0.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26885 1 2 3 0
26886 2 3 1 0
26887 3 4 2 0
26888 4 5 1 0
26889 5 6 2 0
26890 6 7 1 0
26891 7 8 2 0
26892 8 9 1 0
26893 9 10 2 0
26894 9 11 2 0
26895 9 12 1 0
26896 12 13 1 0
26897 12 14 1 0
26898 14 15 2 0
26899 14 16 1 0
26900 16 17 2 0
26901 17 18 1 0
26902 18 19 2 0
26903 19 20 1 0
26904 20 21 1 0
26905 20 22 2 0
26906 8 3 1 0
26907 22 16 1 0
26908 M END
26909 $$$$
26910
26911 RDKit 2D
26912
26913 22 23 0 0 0 0 0 0 0 0999 V2000
26914 -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26915 -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26916 -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26917 -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26918 -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26919 -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26920 -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26921 -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26922 -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26923 -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26924 -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26925 -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26926 0.6227 0.6381 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26927 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26928 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26929 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26930 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26931 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26932 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26933 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26934 7.1598 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26935 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26936 1 2 3 0
26937 2 3 1 0
26938 3 4 2 0
26939 4 5 1 0
26940 5 6 2 0
26941 6 7 1 0
26942 7 8 2 0
26943 8 9 1 0
26944 9 10 2 0
26945 9 11 2 0
26946 9 12 1 0
26947 12 13 1 0
26948 13 14 1 0
26949 14 15 2 0
26950 14 16 1 0
26951 16 17 2 0
26952 17 18 1 0
26953 18 19 2 0
26954 19 20 1 0
26955 20 21 1 0
26956 20 22 2 0
26957 8 3 1 0
26958 22 16 1 0
26959 M END
26960 $$$$
26961
26962 RDKit 2D
26963
26964 22 23 0 0 0 0 0 0 0 0999 V2000
26965 -4.6628 -2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26966 -3.8115 -1.4718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26967 -4.4554 -0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26968 -3.6041 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26969 -2.1089 0.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26970 -1.2575 2.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26971 -1.9014 3.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26972 0.2377 2.1135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26973 1.0890 3.3485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26974 0.8816 0.7587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
26975 -0.4732 0.1148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26976 2.2363 1.4026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26977 1.5255 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26978 0.6741 -1.8311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26979 1.3180 -3.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26980 2.8132 -3.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26981 3.6646 -2.0706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26982 3.0207 -0.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26983 3.8720 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26984 4.7233 1.7542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26985 -1.4650 -0.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26986 -2.3163 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26987 1 2 1 0
26988 2 3 2 0
26989 3 4 1 0
26990 4 5 2 0
26991 5 6 1 0
26992 6 7 2 0
26993 6 8 1 0
26994 8 9 1 0
26995 8 10 1 0
26996 10 11 2 0
26997 10 12 2 0
26998 10 13 1 0
26999 13 14 2 0
27000 14 15 1 0
27001 15 16 2 0
27002 16 17 1 0
27003 17 18 2 0
27004 18 19 1 0
27005 19 20 3 0
27006 5 21 1 0
27007 21 22 2 0
27008 22 2 1 0
27009 18 13 1 0
27010 M END
27011 $$$$
27012
27013 RDKit 2D
27014
27015 22 23 0 0 0 0 0 0 0 0999 V2000
27016 -7.3980 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27017 -6.0676 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27018 -6.0023 0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27019 -4.6718 1.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27020 -3.4066 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27021 -2.0762 1.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27022 -2.0109 2.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27023 -0.8110 0.3766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27024 0.5194 1.0693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27025 1.7846 0.2635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27026 0.9787 -1.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27027 2.5904 1.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27028 3.0497 -0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27029 2.9844 -2.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27030 4.2496 -2.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27031 5.5800 -2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27032 5.6453 -0.6555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27033 4.3802 0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27034 4.4455 1.6489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27035 4.5108 3.1475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27036 -3.4720 -1.0089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27037 -4.8024 -1.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27038 1 2 1 0
27039 2 3 2 0
27040 3 4 1 0
27041 4 5 2 0
27042 5 6 1 0
27043 6 7 2 0
27044 6 8 1 0
27045 8 9 1 0
27046 9 10 1 0
27047 10 11 2 0
27048 10 12 2 0
27049 10 13 1 0
27050 13 14 2 0
27051 14 15 1 0
27052 15 16 2 0
27053 16 17 1 0
27054 17 18 2 0
27055 18 19 1 0
27056 19 20 3 0
27057 5 21 1 0
27058 21 22 2 0
27059 22 2 1 0
27060 18 13 1 0
27061 M END
27062 $$$$
27063
27064 RDKit 2D
27065
27066 22 23 0 0 0 0 0 0 0 0999 V2000
27067 -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27068 -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27069 -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27070 -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27071 -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27072 -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27073 -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27074 -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27075 -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27076 -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27077 -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27078 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27079 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27080 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27081 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27082 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27083 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27084 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27085 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27086 7.0325 0.2941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27087 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27088 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27089 1 2 3 0
27090 2 3 1 0
27091 3 4 2 0
27092 4 5 1 0
27093 5 6 2 0
27094 6 7 1 0
27095 7 8 2 0
27096 8 9 1 0
27097 9 10 2 0
27098 9 11 2 0
27099 9 12 1 0
27100 12 13 1 0
27101 12 14 1 0
27102 14 15 2 0
27103 14 16 1 0
27104 16 17 2 0
27105 17 18 1 0
27106 18 19 2 0
27107 19 20 1 0
27108 19 21 1 0
27109 21 22 2 0
27110 8 3 1 0
27111 22 16 1 0
27112 M END
27113 $$$$
27114
27115 RDKit 2D
27116
27117 22 23 0 0 0 0 0 0 0 0999 V2000
27118 -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27119 -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27120 -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27121 -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27122 -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27123 -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27124 -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27125 -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27126 -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27127 -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27128 -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27129 -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27130 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27131 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27132 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27133 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27134 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27135 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27136 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27137 6.9233 -1.8425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27138 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27139 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27140 1 2 3 0
27141 2 3 1 0
27142 3 4 2 0
27143 4 5 1 0
27144 5 6 2 0
27145 6 7 1 0
27146 7 8 2 0
27147 8 9 1 0
27148 9 10 2 0
27149 9 11 2 0
27150 9 12 1 0
27151 12 13 1 0
27152 13 14 1 0
27153 14 15 2 0
27154 14 16 1 0
27155 16 17 2 0
27156 17 18 1 0
27157 18 19 2 0
27158 19 20 1 0
27159 19 21 1 0
27160 21 22 2 0
27161 8 3 1 0
27162 22 16 1 0
27163 M END
27164 $$$$
27165
27166 RDKit 2D
27167
27168 22 23 0 0 0 0 0 0 0 0999 V2000
27169 -0.1773 -2.3592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27170 -1.5603 -1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27171 -2.9433 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27172 -4.1378 -2.1048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27173 -5.5208 -1.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27174 -5.7093 -0.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27175 -4.5148 0.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27176 -3.1318 0.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27177 -1.9373 1.1979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27178 -2.8446 2.3924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27179 -1.0300 0.0034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27180 -0.7428 2.1052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27181 0.6402 1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27182 0.8287 0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27183 2.2117 -0.5446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27184 3.4062 0.3627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27185 4.7891 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27186 5.9836 0.6892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27187 4.9776 -1.7062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27188 6.3606 -2.2871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27189 3.2177 1.8508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27190 1.8347 2.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27191 1 2 3 0
27192 2 3 1 0
27193 3 4 2 0
27194 4 5 1 0
27195 5 6 2 0
27196 6 7 1 0
27197 7 8 2 0
27198 8 9 1 0
27199 9 10 2 0
27200 9 11 2 0
27201 9 12 1 0
27202 12 13 1 0
27203 13 14 2 0
27204 14 15 1 0
27205 15 16 2 0
27206 16 17 1 0
27207 17 18 2 0
27208 17 19 1 0
27209 19 20 1 0
27210 16 21 1 0
27211 21 22 2 0
27212 8 3 1 0
27213 22 13 1 0
27214 M END
27215 $$$$
27216
27217 RDKit 2D
27218
27219 23 24 0 0 0 0 0 0 0 0999 V2000
27220 -6.1657 -1.6742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27221 -4.6995 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27222 -3.6923 -0.8789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27223 -4.1515 0.5491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27224 -3.1444 1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27225 -1.6781 1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27226 -0.6710 2.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27227 -1.1302 3.8840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27228 0.7952 2.1396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27229 1.8024 3.2512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27230 1.2544 0.7116 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27231 -0.1736 0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27232 2.6824 1.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27233 1.7135 -0.7164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27234 0.7064 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27235 1.1656 -3.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27236 2.6318 -3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27237 3.6389 -2.4608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27238 3.1798 -1.0328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27239 4.1869 0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27240 5.1940 1.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27241 -1.2190 -0.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27242 -2.2261 -1.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27243 1 2 1 0
27244 2 3 1 0
27245 3 4 2 0
27246 4 5 1 0
27247 5 6 2 0
27248 6 7 1 0
27249 7 8 2 0
27250 7 9 1 0
27251 9 10 1 0
27252 9 11 1 0
27253 11 12 2 0
27254 11 13 2 0
27255 11 14 1 0
27256 14 15 2 0
27257 15 16 1 0
27258 16 17 2 0
27259 17 18 1 0
27260 18 19 2 0
27261 19 20 1 0
27262 20 21 3 0
27263 6 22 1 0
27264 22 23 2 0
27265 23 3 1 0
27266 19 14 1 0
27267 M END
27268 $$$$
27269
27270 RDKit 2D
27271
27272 23 24 0 0 0 0 0 0 0 0999 V2000
27273 -8.2977 -0.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27274 -7.0461 -1.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27275 -5.7043 -0.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27276 -5.6143 0.7296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27277 -4.2726 1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27278 -3.0209 0.5736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27279 -1.6792 1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27280 -1.5892 2.7416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27281 -0.4275 0.4177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27282 0.9142 1.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27283 2.1659 0.2618 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27284 1.3392 -0.9899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27285 2.9925 1.5135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27286 3.4175 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27287 3.3275 -2.0621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27288 4.5792 -2.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27289 5.9209 -2.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27290 6.0109 -0.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27291 4.7592 0.1059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27292 4.8493 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27293 4.9393 3.1005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27294 -3.1110 -0.9237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27295 -4.4527 -1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27296 1 2 1 0
27297 2 3 1 0
27298 3 4 2 0
27299 4 5 1 0
27300 5 6 2 0
27301 6 7 1 0
27302 7 8 2 0
27303 7 9 1 0
27304 9 10 1 0
27305 10 11 1 0
27306 11 12 2 0
27307 11 13 2 0
27308 11 14 1 0
27309 14 15 2 0
27310 15 16 1 0
27311 16 17 2 0
27312 17 18 1 0
27313 18 19 2 0
27314 19 20 1 0
27315 20 21 3 0
27316 6 22 1 0
27317 22 23 2 0
27318 23 3 1 0
27319 19 14 1 0
27320 M END
27321 $$$$
27322
27323 RDKit 2D
27324
27325 22 23 0 0 0 0 0 0 0 0999 V2000
27326 -1.6317 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27327 -2.5185 -2.0575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27328 -3.4053 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27329 -4.8964 -1.0108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27330 -5.7832 0.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27331 -5.1789 1.5719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27332 -3.6878 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27333 -2.8010 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27334 -1.3099 0.6883 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27335 -1.4730 2.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27336 -1.1468 -0.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27337 0.1812 0.8514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27338 0.7855 2.2243 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27339 1.0680 -0.3584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27340 0.4637 -1.7313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27341 2.5591 -0.1953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27342 3.4459 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27343 4.9371 -1.2419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27344 5.5413 0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27345 7.0325 0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27346 4.6545 1.3407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27347 3.1634 1.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27348 1 2 3 0
27349 2 3 1 0
27350 3 4 2 0
27351 4 5 1 0
27352 5 6 2 0
27353 6 7 1 0
27354 7 8 2 0
27355 8 9 1 0
27356 9 10 2 0
27357 9 11 2 0
27358 9 12 1 0
27359 12 13 1 0
27360 12 14 1 0
27361 14 15 2 0
27362 14 16 1 0
27363 16 17 2 0
27364 17 18 1 0
27365 18 19 2 0
27366 19 20 1 0
27367 19 21 1 0
27368 21 22 2 0
27369 8 3 1 0
27370 22 16 1 0
27371 M END
27372 $$$$
27373
27374 RDKit 2D
27375
27376 22 23 0 0 0 0 0 0 0 0999 V2000
27377 -0.9506 -2.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27378 -2.1993 -2.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27379 -3.4479 -1.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27380 -4.7921 -1.8462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27381 -6.0407 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27382 -5.9451 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27383 -4.6010 1.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27384 -3.3523 0.3164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27385 -2.0082 0.9822 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27386 -2.6739 2.3264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27387 -1.3424 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27388 -0.6640 1.6479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27389 0.5846 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27390 1.9288 1.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27391 2.0243 2.9794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27392 3.1774 0.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27393 3.0819 -0.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27394 4.3305 -1.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27395 5.6747 -1.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27396 6.9233 -1.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27397 5.7702 0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27398 4.5216 1.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27399 1 2 3 0
27400 2 3 1 0
27401 3 4 2 0
27402 4 5 1 0
27403 5 6 2 0
27404 6 7 1 0
27405 7 8 2 0
27406 8 9 1 0
27407 9 10 2 0
27408 9 11 2 0
27409 9 12 1 0
27410 12 13 1 0
27411 13 14 1 0
27412 14 15 2 0
27413 14 16 1 0
27414 16 17 2 0
27415 17 18 1 0
27416 18 19 2 0
27417 19 20 1 0
27418 19 21 1 0
27419 21 22 2 0
27420 8 3 1 0
27421 22 16 1 0
27422 M END
27423 $$$$
27424
27425 RDKit 2D
27426
27427 21 22 0 0 0 0 0 0 0 0999 V2000
27428 -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27429 -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27430 -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27431 -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27432 -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27433 -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27434 -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27435 -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27436 -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27437 -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27438 -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27439 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27440 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27441 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27442 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27443 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27444 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27445 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27446 5.8742 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27447 4.9738 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27448 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27449 1 2 3 0
27450 2 3 1 0
27451 3 4 2 0
27452 4 5 1 0
27453 5 6 2 0
27454 6 7 1 0
27455 7 8 2 0
27456 8 9 1 0
27457 9 10 2 0
27458 9 11 2 0
27459 9 12 1 0
27460 12 13 1 0
27461 12 14 1 0
27462 14 15 2 0
27463 14 16 1 0
27464 16 17 2 0
27465 17 18 1 0
27466 18 19 2 0
27467 19 20 1 0
27468 20 21 2 0
27469 8 3 1 0
27470 21 16 1 0
27471 M END
27472 $$$$
27473
27474 RDKit 2D
27475
27476 21 22 0 0 0 0 0 0 0 0999 V2000
27477 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27478 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27479 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27480 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27481 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27482 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27483 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27484 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27485 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27486 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27487 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27488 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27489 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27490 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27491 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27492 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27493 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27494 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27495 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27496 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27497 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27498 1 2 3 0
27499 2 3 1 0
27500 3 4 2 0
27501 4 5 1 0
27502 5 6 2 0
27503 6 7 1 0
27504 7 8 2 0
27505 8 9 1 0
27506 9 10 2 0
27507 9 11 2 0
27508 9 12 1 0
27509 12 13 1 0
27510 13 14 1 0
27511 14 15 2 0
27512 14 16 1 0
27513 16 17 2 0
27514 17 18 1 0
27515 18 19 2 0
27516 19 20 1 0
27517 20 21 2 0
27518 8 3 1 0
27519 21 16 1 0
27520 M END
27521 $$$$
27522
27523 RDKit 2D
27524
27525 21 22 0 0 0 0 0 0 0 0999 V2000
27526 -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27527 -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27528 -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27529 -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27530 -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27531 -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27532 -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27533 -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27534 -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27535 -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27536 -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27537 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27538 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27539 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27540 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27541 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27542 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27543 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27544 5.8742 0.2111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27545 4.9738 1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27546 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27547 1 2 3 0
27548 2 3 1 0
27549 3 4 2 0
27550 4 5 1 0
27551 5 6 2 0
27552 6 7 1 0
27553 7 8 2 0
27554 8 9 1 0
27555 9 10 2 0
27556 9 11 2 0
27557 9 12 1 0
27558 12 13 1 0
27559 12 14 1 0
27560 14 15 2 0
27561 14 16 1 0
27562 16 17 2 0
27563 17 18 1 0
27564 18 19 2 0
27565 19 20 1 0
27566 20 21 2 0
27567 8 3 1 0
27568 21 16 1 0
27569 M END
27570 $$$$
27571
27572 RDKit 2D
27573
27574 21 22 0 0 0 0 0 0 0 0999 V2000
27575 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27576 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27577 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27578 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27579 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27580 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27581 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27582 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27583 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27584 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27585 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27586 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27587 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27588 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27589 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27590 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27591 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27592 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27593 5.9346 -1.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27594 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27595 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27596 1 2 3 0
27597 2 3 1 0
27598 3 4 2 0
27599 4 5 1 0
27600 5 6 2 0
27601 6 7 1 0
27602 7 8 2 0
27603 8 9 1 0
27604 9 10 2 0
27605 9 11 2 0
27606 9 12 1 0
27607 12 13 1 0
27608 13 14 1 0
27609 14 15 2 0
27610 14 16 1 0
27611 16 17 2 0
27612 17 18 1 0
27613 18 19 2 0
27614 19 20 1 0
27615 20 21 2 0
27616 8 3 1 0
27617 21 16 1 0
27618 M END
27619 $$$$
27620
27621 RDKit 2D
27622
27623 21 22 0 0 0 0 0 0 0 0999 V2000
27624 -1.2601 -3.2676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27625 -2.1605 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27626 -3.0608 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27627 -4.5500 -1.0481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27628 -5.4504 0.1516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27629 -4.8616 1.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27630 -3.3724 1.7111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27631 -2.4720 0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27632 -0.9829 0.6913 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27633 -1.1627 2.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27634 -0.8030 -0.7979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27635 0.5063 0.8712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27636 1.0951 2.2508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27637 1.4067 -0.3285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27638 0.8179 -1.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27639 2.8959 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27640 3.7962 -1.3484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27641 5.2854 -1.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27642 5.8742 0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27643 4.9738 1.4108 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27644 3.4847 1.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27645 1 2 3 0
27646 2 3 1 0
27647 3 4 2 0
27648 4 5 1 0
27649 5 6 2 0
27650 6 7 1 0
27651 7 8 2 0
27652 8 9 1 0
27653 9 10 2 0
27654 9 11 2 0
27655 9 12 1 0
27656 12 13 1 0
27657 12 14 1 0
27658 14 15 2 0
27659 14 16 1 0
27660 16 17 2 0
27661 17 18 1 0
27662 18 19 2 0
27663 19 20 1 0
27664 20 21 2 0
27665 8 3 1 0
27666 21 16 1 0
27667 M END
27668 $$$$
27669
27670 RDKit 2D
27671
27672 21 22 0 0 0 0 0 0 0 0999 V2000
27673 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27674 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27675 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27676 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27677 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27678 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27679 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27680 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27681 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27682 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27683 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27684 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27685 0.9531 0.6774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27686 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27687 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27688 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27689 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27690 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27691 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27692 6.1126 0.0608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27693 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27694 1 2 3 0
27695 2 3 1 0
27696 3 4 2 0
27697 4 5 1 0
27698 5 6 2 0
27699 6 7 1 0
27700 7 8 2 0
27701 8 9 1 0
27702 9 10 2 0
27703 9 11 2 0
27704 9 12 1 0
27705 12 13 1 0
27706 13 14 1 0
27707 14 15 2 0
27708 14 16 1 0
27709 16 17 2 0
27710 17 18 1 0
27711 18 19 2 0
27712 19 20 1 0
27713 20 21 2 0
27714 8 3 1 0
27715 21 16 1 0
27716 M END
27717 $$$$
27718
27719 RDKit 2D
27720
27721 20 21 0 0 0 0 0 0 0 0999 V2000
27722 -0.9696 -3.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27723 -1.8757 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27724 -2.7818 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27725 -4.2701 -1.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27726 -5.1762 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27727 -4.5940 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27728 -3.1057 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27729 -2.1996 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27730 -0.7113 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27731 -0.8983 2.1845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27732 -0.5243 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27733 0.7770 0.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27734 1.3592 2.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27735 1.6831 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27736 1.1009 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27737 3.1714 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27738 3.8949 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27739 5.3681 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27740 5.5551 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27741 4.1975 -1.2194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27742 1 2 3 0
27743 2 3 1 0
27744 3 4 2 0
27745 4 5 1 0
27746 5 6 2 0
27747 6 7 1 0
27748 7 8 2 0
27749 8 9 1 0
27750 9 10 2 0
27751 9 11 2 0
27752 9 12 1 0
27753 12 13 1 0
27754 12 14 1 0
27755 14 15 2 0
27756 14 16 1 0
27757 16 17 2 0
27758 17 18 1 0
27759 18 19 2 0
27760 19 20 1 0
27761 8 3 1 0
27762 20 16 1 0
27763 M END
27764 $$$$
27765
27766 RDKit 2D
27767
27768 20 21 0 0 0 0 0 0 0 0999 V2000
27769 -0.5890 -2.9356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27770 -1.7622 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27771 -2.9354 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27772 -4.3314 -1.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27773 -5.5046 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27774 -5.2818 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27775 -3.8858 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27776 -2.7126 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27777 -1.3165 0.9658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27778 -1.8652 2.3618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27779 -0.7678 -0.4302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27780 0.0795 1.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27781 1.2527 0.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27782 2.6488 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27783 2.8716 2.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27784 3.8220 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27785 5.2677 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27786 6.0947 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27787 5.1600 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27788 3.7554 -1.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27789 1 2 3 0
27790 2 3 1 0
27791 3 4 2 0
27792 4 5 1 0
27793 5 6 2 0
27794 6 7 1 0
27795 7 8 2 0
27796 8 9 1 0
27797 9 10 2 0
27798 9 11 2 0
27799 9 12 1 0
27800 12 13 1 0
27801 13 14 1 0
27802 14 15 2 0
27803 14 16 1 0
27804 16 17 2 0
27805 17 18 1 0
27806 18 19 2 0
27807 19 20 1 0
27808 8 3 1 0
27809 20 16 1 0
27810 M END
27811 $$$$
27812
27813 RDKit 2D
27814
27815 16 16 0 0 0 0 0 0 0 0999 V2000
27816 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27817 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27818 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27819 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27820 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27821 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27822 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27823 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27824 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27825 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27826 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27827 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27828 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27829 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27830 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27831 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27832 1 2 3 0
27833 2 3 1 0
27834 3 4 2 0
27835 4 5 1 0
27836 5 6 2 0
27837 6 7 1 0
27838 7 8 2 0
27839 8 9 1 0
27840 9 10 2 0
27841 9 11 2 0
27842 9 12 1 0
27843 12 13 1 0
27844 12 14 1 0
27845 14 15 1 0
27846 14 16 2 0
27847 8 3 1 0
27848 M END
27849 $$$$
27850
27851 RDKit 2D
27852
27853 16 16 0 0 0 0 0 0 0 0999 V2000
27854 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27855 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27856 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27857 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27858 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27859 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27860 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27861 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27862 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27863 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27864 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27865 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27866 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27867 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27868 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27869 5.2051 -0.1969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27870 1 2 3 0
27871 2 3 1 0
27872 3 4 2 0
27873 4 5 1 0
27874 5 6 2 0
27875 6 7 1 0
27876 7 8 2 0
27877 8 9 1 0
27878 9 10 2 0
27879 9 11 2 0
27880 9 12 1 0
27881 12 13 1 0
27882 13 14 2 0
27883 13 15 1 0
27884 15 16 1 0
27885 8 3 1 0
27886 M END
27887 $$$$
27888
27889 RDKit 2D
27890
27891 16 16 0 0 0 0 0 0 0 0999 V2000
27892 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27893 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27894 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27895 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27896 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27897 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27898 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27899 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27900 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27901 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27902 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27903 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27904 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27905 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27906 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27907 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27908 1 2 3 0
27909 2 3 1 0
27910 3 4 2 0
27911 4 5 1 0
27912 5 6 2 0
27913 6 7 1 0
27914 7 8 2 0
27915 8 9 1 0
27916 9 10 2 0
27917 9 11 2 0
27918 9 12 1 0
27919 12 13 1 0
27920 13 14 1 0
27921 14 15 1 0
27922 14 16 2 0
27923 8 3 1 0
27924 M END
27925 $$$$
27926
27927 RDKit 2D
27928
27929 22 23 0 0 0 0 0 0 0 0999 V2000
27930 -0.8570 -3.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27931 -1.7594 -2.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27932 -2.6619 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27933 -4.1507 -1.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27934 -5.0532 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27935 -4.4667 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27936 -2.9779 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27937 -2.0754 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27938 -0.5866 0.5825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27939 -0.7690 2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27940 -0.4041 -0.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27941 0.9023 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27942 1.4887 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27943 0.5863 3.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27944 2.9776 2.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27945 3.5641 3.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27946 1.8047 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27947 1.2183 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27948 2.1207 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27949 3.6096 -2.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27950 4.1960 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27951 3.2936 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27952 1 2 3 0
27953 2 3 1 0
27954 3 4 2 0
27955 4 5 1 0
27956 5 6 2 0
27957 6 7 1 0
27958 7 8 2 0
27959 8 9 1 0
27960 9 10 2 0
27961 9 11 2 0
27962 9 12 1 0
27963 12 13 1 0
27964 13 14 2 0
27965 13 15 1 0
27966 15 16 1 0
27967 12 17 1 0
27968 17 18 2 0
27969 18 19 1 0
27970 19 20 2 0
27971 20 21 1 0
27972 21 22 2 0
27973 8 3 1 0
27974 22 17 1 0
27975 M END
27976 $$$$
27977
27978 RDKit 2D
27979
27980 22 23 0 0 0 0 0 0 0 0999 V2000
27981 -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27982 -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27983 -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27984 -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27985 -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27986 -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27987 -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27988 -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27989 -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
27990 -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27991 -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27992 -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27993 -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27994 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27995 0.8829 -0.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
27996 2.3698 1.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27997 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27998 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27999 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28000 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28001 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28002 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28003 1 2 3 0
28004 2 3 1 0
28005 3 4 2 0
28006 4 5 1 0
28007 5 6 2 0
28008 6 7 1 0
28009 7 8 2 0
28010 8 9 1 0
28011 9 10 2 0
28012 9 11 2 0
28013 9 12 1 0
28014 12 13 1 0
28015 12 14 1 0
28016 14 15 2 0
28017 14 16 1 0
28018 16 17 1 0
28019 17 18 2 0
28020 18 19 1 0
28021 19 20 2 0
28022 20 21 1 0
28023 21 22 2 0
28024 8 3 1 0
28025 22 17 1 0
28026 M END
28027 $$$$
28028
28029 RDKit 2D
28030
28031 22 23 0 0 0 0 0 0 0 0999 V2000
28032 -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28033 -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28034 -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28035 -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28036 -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28037 -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28038 -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28039 -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28040 -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28041 -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28042 -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28043 -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28044 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28045 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28046 2.2936 1.7798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28047 2.8571 -0.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28048 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28049 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28050 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28051 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28052 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28053 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28054 1 2 3 0
28055 2 3 1 0
28056 3 4 2 0
28057 4 5 1 0
28058 5 6 2 0
28059 6 7 1 0
28060 7 8 2 0
28061 8 9 1 0
28062 9 10 2 0
28063 9 11 2 0
28064 9 12 1 0
28065 12 13 1 0
28066 13 14 1 0
28067 14 15 2 0
28068 14 16 1 0
28069 16 17 1 0
28070 17 18 2 0
28071 18 19 1 0
28072 19 20 2 0
28073 20 21 1 0
28074 21 22 2 0
28075 8 3 1 0
28076 22 17 1 0
28077 M END
28078 $$$$
28079
28080 RDKit 2D
28081
28082 17 17 0 0 0 0 0 0 0 0999 V2000
28083 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28084 -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28085 -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28086 -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28087 -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28088 -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28089 -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28090 -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28091 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28092 -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28093 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28094 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28095 1.9821 2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28096 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28097 2.1342 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28098 4.0315 0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28099 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28100 1 2 3 0
28101 2 3 1 0
28102 3 4 2 0
28103 4 5 1 0
28104 5 6 2 0
28105 6 7 1 0
28106 7 8 2 0
28107 8 9 1 0
28108 9 10 2 0
28109 9 11 2 0
28110 9 12 1 0
28111 12 13 1 0
28112 12 14 1 0
28113 14 15 2 0
28114 14 16 1 0
28115 16 17 1 0
28116 8 3 1 0
28117 M END
28118 $$$$
28119
28120 RDKit 2D
28121
28122 17 17 0 0 0 0 0 0 0 0999 V2000
28123 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28124 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28125 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28126 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28127 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28128 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28129 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28130 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28131 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28132 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28133 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28134 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28135 2.1666 -0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28136 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28137 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28138 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28139 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28140 1 2 3 0
28141 2 3 1 0
28142 3 4 2 0
28143 4 5 1 0
28144 5 6 2 0
28145 6 7 1 0
28146 7 8 2 0
28147 8 9 1 0
28148 9 10 2 0
28149 9 11 2 0
28150 9 12 1 0
28151 12 13 1 0
28152 13 14 1 0
28153 14 15 2 0
28154 14 16 1 0
28155 16 17 1 0
28156 8 3 1 0
28157 M END
28158 $$$$
28159
28160 RDKit 2D
28161
28162 20 20 0 0 0 0 0 0 0 0999 V2000
28163 5.2792 -0.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28164 4.2782 0.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28165 3.2771 1.2877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28166 5.3953 1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28167 3.1611 -0.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28168 1.7356 -0.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28169 1.4272 1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28170 0.6185 -1.3645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28171 0.9268 -2.8325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28172 -0.8070 -0.8976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28173 -1.2739 -2.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28174 -0.3401 0.5279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28175 -2.2325 -0.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28176 -3.3496 -1.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28177 -4.7751 -0.9647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28178 -5.0834 0.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28179 -3.9663 1.5043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28180 -2.5408 1.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28181 -1.4237 2.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28182 -0.3066 3.0394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28183 1 2 1 0
28184 2 3 1 0
28185 2 4 1 0
28186 2 5 1 0
28187 5 6 1 0
28188 6 7 2 0
28189 6 8 1 0
28190 8 9 1 0
28191 8 10 1 0
28192 10 11 2 0
28193 10 12 2 0
28194 10 13 1 0
28195 13 14 2 0
28196 14 15 1 0
28197 15 16 2 0
28198 16 17 1 0
28199 17 18 2 0
28200 18 19 1 0
28201 19 20 3 0
28202 18 13 1 0
28203 M END
28204 $$$$
28205
28206 RDKit 2D
28207
28208 20 20 0 0 0 0 0 0 0 0999 V2000
28209 5.4755 1.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28210 5.1255 0.3063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28211 4.7755 -1.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28212 6.5841 -0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28213 3.6669 0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28214 2.6345 -0.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28215 3.0606 -1.8700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28216 1.1759 -0.0818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28217 0.1435 -1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28218 -1.3151 -0.8199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28219 -1.6652 -2.2785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28220 -0.9651 0.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28221 -2.7737 -0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28222 -3.8061 -1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28223 -5.2647 -1.2081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28224 -5.6909 0.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28225 -4.6585 1.3183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28226 -3.1999 0.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28227 -2.1675 2.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28228 -1.1351 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28229 1 2 1 0
28230 2 3 1 0
28231 2 4 1 0
28232 2 5 1 0
28233 5 6 1 0
28234 6 7 2 0
28235 6 8 1 0
28236 8 9 1 0
28237 9 10 1 0
28238 10 11 2 0
28239 10 12 2 0
28240 10 13 1 0
28241 13 14 2 0
28242 14 15 1 0
28243 15 16 2 0
28244 16 17 1 0
28245 17 18 2 0
28246 18 19 1 0
28247 19 20 3 0
28248 18 13 1 0
28249 M END
28250 $$$$
28251
28252 RDKit 2D
28253
28254 18 18 0 0 0 0 0 0 0 0999 V2000
28255 6.1607 0.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28256 4.7065 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28257 3.6609 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28258 2.2067 -0.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28259 1.7981 1.3319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28260 1.1611 -1.1869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28261 1.5697 -2.6302 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28262 -0.2931 -0.8192 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28263 -0.6609 -2.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28264 0.0746 0.6351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28265 -1.7473 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28266 -2.7929 -1.5269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28267 -4.2472 -1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28268 -4.6558 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28269 -3.6102 1.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28270 -2.1560 0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28271 -1.1103 2.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28272 -0.0647 3.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28273 1 2 1 0
28274 2 3 1 0
28275 3 4 1 0
28276 4 5 2 0
28277 4 6 1 0
28278 6 7 1 0
28279 6 8 1 0
28280 8 9 2 0
28281 8 10 2 0
28282 8 11 1 0
28283 11 12 2 0
28284 12 13 1 0
28285 13 14 2 0
28286 14 15 1 0
28287 15 16 2 0
28288 16 17 1 0
28289 17 18 3 0
28290 16 11 1 0
28291 M END
28292 $$$$
28293
28294 RDKit 2D
28295
28296 18 18 0 0 0 0 0 0 0 0999 V2000
28297 6.7872 1.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28298 5.7238 0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28299 4.2759 0.4872 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28300 3.2125 -0.5707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28301 3.5970 -2.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28302 1.7646 -0.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28303 0.7012 -1.2366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28304 -0.7467 -0.8446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28305 -1.1387 -2.2925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28306 -0.3547 0.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28307 -2.1945 -0.4526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28308 -3.2580 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28309 -4.7058 -1.1185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28310 -5.0903 0.3314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28311 -4.0269 1.3893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28312 -2.5790 0.9973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28313 -1.5156 2.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28314 -0.4522 3.1131 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28315 1 2 1 0
28316 2 3 1 0
28317 3 4 1 0
28318 4 5 2 0
28319 4 6 1 0
28320 6 7 1 0
28321 7 8 1 0
28322 8 9 2 0
28323 8 10 2 0
28324 8 11 1 0
28325 11 12 2 0
28326 12 13 1 0
28327 13 14 2 0
28328 14 15 1 0
28329 15 16 2 0
28330 16 17 1 0
28331 17 18 3 0
28332 16 11 1 0
28333 M END
28334 $$$$
28335
28336 RDKit 2D
28337
28338 23 24 0 0 0 0 0 0 0 0999 V2000
28339 -1.8358 -3.1593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28340 -2.8635 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28341 -3.8912 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28342 -5.3513 -1.3177 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28343 -6.3790 -0.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28344 -5.9466 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28345 -4.4865 1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28346 -3.4588 0.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28347 -1.9987 0.8060 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28348 -2.3424 2.2661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28349 -1.6550 -0.6541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28350 -0.5386 1.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28351 -0.1062 2.5861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28352 0.4891 0.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28353 0.0567 -1.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28354 1.9492 0.4008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28355 2.9768 -0.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28356 4.4369 -0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28357 5.4646 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28358 6.9247 -1.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28359 7.3571 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28360 6.3294 1.4319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28361 4.8693 1.0882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28362 1 2 3 0
28363 2 3 1 0
28364 3 4 2 0
28365 4 5 1 0
28366 5 6 2 0
28367 6 7 1 0
28368 7 8 2 0
28369 8 9 1 0
28370 9 10 2 0
28371 9 11 2 0
28372 9 12 1 0
28373 12 13 1 0
28374 12 14 1 0
28375 14 15 2 0
28376 14 16 1 0
28377 16 17 1 0
28378 17 18 1 0
28379 18 19 2 0
28380 19 20 1 0
28381 20 21 2 0
28382 21 22 1 0
28383 22 23 2 0
28384 8 3 1 0
28385 23 18 1 0
28386 M END
28387 $$$$
28388
28389 RDKit 2D
28390
28391 23 24 0 0 0 0 0 0 0 0999 V2000
28392 -1.7214 -2.9307 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28393 -2.9526 -2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28394 -4.1839 -1.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28395 -5.5415 -1.8552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28396 -6.7728 -0.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28397 -6.6465 0.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28398 -5.2889 1.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28399 -4.0576 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28400 -2.7000 0.9154 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28401 -3.3380 2.2730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28402 -2.0621 -0.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28403 -1.3424 1.5533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28404 -0.1112 0.6966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28405 1.2464 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28406 1.3727 2.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28407 2.4777 0.4778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28408 3.8353 1.1158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28409 5.0665 0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28410 4.9402 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28411 6.1715 -2.0923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28412 7.5291 -1.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28413 7.6554 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28414 6.4241 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28415 1 2 3 0
28416 2 3 1 0
28417 3 4 2 0
28418 4 5 1 0
28419 5 6 2 0
28420 6 7 1 0
28421 7 8 2 0
28422 8 9 1 0
28423 9 10 2 0
28424 9 11 2 0
28425 9 12 1 0
28426 12 13 1 0
28427 13 14 1 0
28428 14 15 2 0
28429 14 16 1 0
28430 16 17 1 0
28431 17 18 1 0
28432 18 19 2 0
28433 19 20 1 0
28434 20 21 2 0
28435 21 22 1 0
28436 22 23 2 0
28437 8 3 1 0
28438 23 18 1 0
28439 M END
28440 $$$$
28441
28442 RDKit 2D
28443
28444 17 17 0 0 0 0 0 0 0 0999 V2000
28445 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28446 4.0315 -0.3882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28447 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28448 2.1342 1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28449 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28450 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28451 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28452 -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28453 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28454 -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28455 -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28456 -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28457 -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28458 -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28459 -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28460 -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28461 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28462 1 2 1 0
28463 2 3 1 0
28464 3 4 2 0
28465 3 5 1 0
28466 5 6 1 0
28467 5 7 1 0
28468 7 8 2 0
28469 7 9 2 0
28470 7 10 1 0
28471 10 11 2 0
28472 11 12 1 0
28473 12 13 2 0
28474 13 14 1 0
28475 14 15 2 0
28476 15 16 1 0
28477 16 17 3 0
28478 15 10 1 0
28479 M END
28480 $$$$
28481
28482 RDKit 2D
28483
28484 17 17 0 0 0 0 0 0 0 0999 V2000
28485 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28486 4.6318 0.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28487 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28488 4.1096 -1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28489 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28490 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28491 -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28492 -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28493 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28494 -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28495 -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28496 -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28497 -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28498 -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28499 -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28500 -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28501 -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28502 1 2 1 0
28503 2 3 1 0
28504 3 4 2 0
28505 3 5 1 0
28506 5 6 1 0
28507 6 7 1 0
28508 7 8 2 0
28509 7 9 2 0
28510 7 10 1 0
28511 10 11 2 0
28512 11 12 1 0
28513 12 13 2 0
28514 13 14 1 0
28515 14 15 2 0
28516 15 16 1 0
28517 16 17 3 0
28518 15 10 1 0
28519 M END
28520 $$$$
28521
28522 RDKit 2D
28523
28524 17 17 0 0 0 0 0 0 0 0999 V2000
28525 5.9628 1.3473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28526 4.8610 0.3294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28527 3.7592 -0.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28528 2.3268 -0.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28529 1.2250 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28530 1.5556 -2.7241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28531 -0.2074 -0.8158 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28532 -0.6527 -2.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28533 0.2379 0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28534 -1.6398 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28535 -2.7416 -1.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28536 -4.1740 -0.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28537 -4.5046 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28538 -3.4027 1.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28539 -1.9704 1.0926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28540 -0.8685 2.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28541 0.2333 3.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28542 1 2 3 0
28543 2 3 1 0
28544 3 4 1 0
28545 4 5 1 0
28546 5 6 1 0
28547 5 7 1 0
28548 7 8 2 0
28549 7 9 2 0
28550 7 10 1 0
28551 10 11 2 0
28552 11 12 1 0
28553 12 13 2 0
28554 13 14 1 0
28555 14 15 2 0
28556 15 16 1 0
28557 16 17 3 0
28558 15 10 1 0
28559 M END
28560 $$$$
28561
28562 RDKit 2D
28563
28564 17 17 0 0 0 0 0 0 0 0999 V2000
28565 7.3647 -0.2233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28566 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28567 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28568 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28569 1.9565 -0.1838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28570 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28571 -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28572 -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28573 -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28574 -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28575 -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28576 -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28577 -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28578 -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28579 -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28580 -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28581 -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28582 1 2 3 0
28583 2 3 1 0
28584 3 4 1 0
28585 4 5 1 0
28586 5 6 1 0
28587 6 7 1 0
28588 7 8 2 0
28589 7 9 2 0
28590 7 10 1 0
28591 10 11 2 0
28592 11 12 1 0
28593 12 13 2 0
28594 13 14 1 0
28595 14 15 2 0
28596 15 16 1 0
28597 16 17 3 0
28598 15 10 1 0
28599 M END
28600 $$$$
28601
28602 RDKit 2D
28603
28604 16 16 0 0 0 0 0 0 0 0999 V2000
28605 5.1517 1.0113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28606 4.1739 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28607 2.6999 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28608 1.7221 -0.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28609 2.2184 -2.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28610 0.2481 -0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28611 -0.0299 -2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28612 0.5261 0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28613 -1.2259 -0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28614 -2.2036 -1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28615 -3.6777 -1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28616 -4.1739 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28617 -3.1962 1.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28618 -1.7221 0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28619 -0.7444 2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28620 0.2334 3.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28621 1 2 1 0
28622 2 3 1 0
28623 3 4 1 0
28624 4 5 1 0
28625 4 6 1 0
28626 6 7 2 0
28627 6 8 2 0
28628 6 9 1 0
28629 9 10 2 0
28630 10 11 1 0
28631 11 12 2 0
28632 12 13 1 0
28633 13 14 2 0
28634 14 15 1 0
28635 15 16 3 0
28636 14 9 1 0
28637 M END
28638 $$$$
28639
28640 RDKit 2D
28641
28642 16 16 0 0 0 0 0 0 0 0999 V2000
28643 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28644 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28645 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28646 2.4136 -0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28647 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28648 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28649 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28650 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28651 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28652 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28653 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28654 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28655 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28656 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28657 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28658 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28659 1 2 1 0
28660 2 3 1 0
28661 3 4 1 0
28662 4 5 1 0
28663 5 6 1 0
28664 6 7 2 0
28665 6 8 2 0
28666 6 9 1 0
28667 9 10 2 0
28668 10 11 1 0
28669 11 12 2 0
28670 12 13 1 0
28671 13 14 2 0
28672 14 15 1 0
28673 15 16 3 0
28674 14 9 1 0
28675 M END
28676 $$$$
28677
28678 RDKit 2D
28679
28680 16 16 0 0 0 0 0 0 0 0999 V2000
28681 0.2334 -3.2608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28682 -0.7444 -2.1233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28683 -1.7221 -0.9858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28684 -3.1962 -1.2638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28685 -4.1739 -0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28686 -3.6777 1.2893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28687 -2.2036 1.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28688 -1.2259 0.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28689 0.2481 0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28690 -0.0299 2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28691 0.5261 -0.7662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28692 1.7221 0.9858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28693 2.2184 2.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28694 2.6999 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28695 4.1739 0.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28696 5.1517 -1.0113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28697 1 2 3 0
28698 2 3 1 0
28699 3 4 2 0
28700 4 5 1 0
28701 5 6 2 0
28702 6 7 1 0
28703 7 8 2 0
28704 8 9 1 0
28705 9 10 2 0
28706 9 11 2 0
28707 9 12 1 0
28708 12 13 1 0
28709 12 14 1 0
28710 14 15 1 0
28711 15 16 1 0
28712 8 3 1 0
28713 M END
28714 $$$$
28715
28716 RDKit 2D
28717
28718 16 16 0 0 0 0 0 0 0 0999 V2000
28719 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28720 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28721 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28722 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28723 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28724 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28725 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28726 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28727 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28728 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28729 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28730 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28731 2.4136 0.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28732 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28733 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28734 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28735 1 2 3 0
28736 2 3 1 0
28737 3 4 2 0
28738 4 5 1 0
28739 5 6 2 0
28740 6 7 1 0
28741 7 8 2 0
28742 8 9 1 0
28743 9 10 2 0
28744 9 11 2 0
28745 9 12 1 0
28746 12 13 1 0
28747 13 14 1 0
28748 14 15 1 0
28749 15 16 1 0
28750 8 3 1 0
28751 M END
28752 $$$$
28753
28754 RDKit 2D
28755
28756 15 15 0 0 0 0 0 0 0 0999 V2000
28757 4.4945 0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28758 2.9984 0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28759 2.1570 -0.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28760 2.8117 -2.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28761 0.6609 -0.5686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28762 0.5531 -2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28763 0.7686 0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28764 -0.8353 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28765 -1.6766 -1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28766 -3.1728 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28767 -3.8275 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28768 -2.9861 0.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28769 -1.4900 0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28770 -0.6486 2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28771 0.1927 3.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28772 1 2 1 0
28773 2 3 1 0
28774 3 4 1 0
28775 3 5 1 0
28776 5 6 2 0
28777 5 7 2 0
28778 5 8 1 0
28779 8 9 2 0
28780 9 10 1 0
28781 10 11 2 0
28782 11 12 1 0
28783 12 13 2 0
28784 13 14 1 0
28785 14 15 3 0
28786 13 8 1 0
28787 M END
28788 $$$$
28789
28790 RDKit 2D
28791
28792 15 15 0 0 0 0 0 0 0 0999 V2000
28793 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28794 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28795 2.8393 -0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28796 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28797 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28798 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28799 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28800 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28801 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28802 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28803 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28804 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28805 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28806 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28807 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28808 1 2 1 0
28809 2 3 1 0
28810 3 4 1 0
28811 4 5 1 0
28812 5 6 2 0
28813 5 7 2 0
28814 5 8 1 0
28815 8 9 2 0
28816 9 10 1 0
28817 10 11 2 0
28818 11 12 1 0
28819 12 13 2 0
28820 13 14 1 0
28821 14 15 3 0
28822 13 8 1 0
28823 M END
28824 $$$$
28825
28826 RDKit 2D
28827
28828 14 14 0 0 0 0 0 0 0 0999 V2000
28829 -3.2615 -0.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28830 -2.5213 0.4451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28831 -3.2810 1.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28832 -1.0213 0.4563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28833 -1.0325 1.9563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28834 -1.0101 -1.0436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28835 0.4787 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28836 1.2189 1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28837 2.7189 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28838 3.4786 0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28839 2.7383 -0.8146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28840 1.2384 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28841 0.4981 -2.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28842 -0.2421 -3.4351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28843 1 2 1 0
28844 2 3 1 0
28845 2 4 1 0
28846 4 5 2 0
28847 4 6 2 0
28848 4 7 1 0
28849 7 8 2 0
28850 8 9 1 0
28851 9 10 2 0
28852 10 11 1 0
28853 11 12 2 0
28854 12 13 1 0
28855 13 14 3 0
28856 12 7 1 0
28857 M END
28858 $$$$
28859
28860 RDKit 2D
28861
28862 14 14 0 0 0 0 0 0 0 0999 V2000
28863 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28864 3.2268 -0.0064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28865 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28866 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28867 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28868 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28869 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28870 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28871 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28872 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28873 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28874 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28875 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28876 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28877 1 2 1 0
28878 2 3 1 0
28879 3 4 1 0
28880 4 5 2 0
28881 4 6 2 0
28882 4 7 1 0
28883 7 8 2 0
28884 8 9 1 0
28885 9 10 2 0
28886 10 11 1 0
28887 11 12 2 0
28888 12 13 1 0
28889 13 14 3 0
28890 12 7 1 0
28891 M END
28892 $$$$
28893
28894 RDKit 2D
28895
28896 15 15 0 0 0 0 0 0 0 0999 V2000
28897 0.1927 -3.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28898 -0.6486 -2.1306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28899 -1.4900 -0.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28900 -2.9861 -0.9965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28901 -3.8275 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28902 -3.1728 1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28903 -1.6766 1.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28904 -0.8353 0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28905 0.6609 0.5686 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28906 0.5531 2.0647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28907 0.7686 -0.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28908 2.1570 0.6763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28909 2.8117 2.0259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28910 2.9984 -0.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28911 4.4945 -0.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28912 1 2 3 0
28913 2 3 1 0
28914 3 4 2 0
28915 4 5 1 0
28916 5 6 2 0
28917 6 7 1 0
28918 7 8 2 0
28919 8 9 1 0
28920 9 10 2 0
28921 9 11 2 0
28922 9 12 1 0
28923 12 13 1 0
28924 12 14 1 0
28925 14 15 2 0
28926 8 3 1 0
28927 M END
28928 $$$$
28929
28930 RDKit 2D
28931
28932 15 15 0 0 0 0 0 0 0 0999 V2000
28933 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28934 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28935 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28936 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28937 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28938 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28939 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28940 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28941 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28942 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28943 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28944 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28945 2.8393 0.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28946 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28947 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28948 1 2 3 0
28949 2 3 1 0
28950 3 4 2 0
28951 4 5 1 0
28952 5 6 2 0
28953 6 7 1 0
28954 7 8 2 0
28955 8 9 1 0
28956 9 10 2 0
28957 9 11 2 0
28958 9 12 1 0
28959 12 13 1 0
28960 13 14 1 0
28961 14 15 2 0
28962 8 3 1 0
28963 M END
28964 $$$$
28965
28966 RDKit 2D
28967
28968 22 23 0 0 0 0 0 0 0 0999 V2000
28969 -0.0249 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28970 -1.3651 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28971 -2.7054 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28972 -3.9589 -2.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28973 -5.2991 -1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28974 -5.3860 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28975 -4.1326 0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28976 -2.7923 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28977 -1.5388 1.0376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
28978 -2.3628 2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28979 -0.7149 -0.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28980 -0.2854 1.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28981 -0.3723 3.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28982 1.0549 1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28983 1.1417 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28984 2.4820 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28985 3.7354 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28986 5.0757 -0.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28987 6.3292 -0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28988 5.1626 -2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28989 3.6486 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28990 2.3083 2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28991 1 2 3 0
28992 2 3 1 0
28993 3 4 2 0
28994 4 5 1 0
28995 5 6 2 0
28996 6 7 1 0
28997 7 8 2 0
28998 8 9 1 0
28999 9 10 2 0
29000 9 11 2 0
29001 9 12 1 0
29002 12 13 1 0
29003 12 14 1 0
29004 14 15 2 0
29005 15 16 1 0
29006 16 17 2 0
29007 17 18 1 0
29008 18 19 2 0
29009 18 20 1 0
29010 17 21 1 0
29011 21 22 2 0
29012 8 3 1 0
29013 22 14 1 0
29014 M END
29015 $$$$
29016
29017 RDKit 2D
29018
29019 22 23 0 0 0 0 0 0 0 0999 V2000
29020 -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29021 -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29022 -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29023 -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29024 -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29025 -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29026 -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29027 -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29028 -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29029 -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29030 -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29031 -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29032 0.4132 -0.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29033 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29034 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29035 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29036 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29037 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29038 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29039 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29040 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29041 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29042 1 2 3 0
29043 2 3 1 0
29044 3 4 2 0
29045 4 5 1 0
29046 5 6 2 0
29047 6 7 1 0
29048 7 8 2 0
29049 8 9 1 0
29050 9 10 2 0
29051 9 11 2 0
29052 9 12 1 0
29053 12 13 1 0
29054 13 14 1 0
29055 14 15 2 0
29056 15 16 1 0
29057 16 17 2 0
29058 17 18 1 0
29059 18 19 2 0
29060 18 20 1 0
29061 17 21 1 0
29062 21 22 2 0
29063 8 3 1 0
29064 22 14 1 0
29065 M END
29066 $$$$
29067
29068 RDKit 2D
29069
29070 19 20 0 0 0 0 0 0 0 0999 V2000
29071 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29072 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29073 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29074 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29075 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29076 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29077 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29078 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29079 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29080 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29081 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29082 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29083 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29084 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29085 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29086 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29087 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29088 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29089 3.4758 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29090 1 2 3 0
29091 2 3 1 0
29092 3 4 2 0
29093 4 5 1 0
29094 5 6 2 0
29095 6 7 1 0
29096 7 8 2 0
29097 8 9 1 0
29098 9 10 2 0
29099 9 11 2 0
29100 9 12 1 0
29101 12 13 1 0
29102 12 14 1 0
29103 14 15 2 0
29104 15 16 1 0
29105 16 17 2 0
29106 17 18 1 0
29107 18 19 2 0
29108 8 3 1 0
29109 19 14 1 0
29110 M END
29111 $$$$
29112
29113 RDKit 2D
29114
29115 19 20 0 0 0 0 0 0 0 0999 V2000
29116 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29117 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29118 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29119 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29120 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29121 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29122 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29123 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29124 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29125 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29126 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29127 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29128 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29129 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29130 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29131 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29132 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29133 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29134 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29135 1 2 3 0
29136 2 3 1 0
29137 3 4 2 0
29138 4 5 1 0
29139 5 6 2 0
29140 6 7 1 0
29141 7 8 2 0
29142 8 9 1 0
29143 9 10 2 0
29144 9 11 2 0
29145 9 12 1 0
29146 12 13 1 0
29147 13 14 1 0
29148 14 15 2 0
29149 15 16 1 0
29150 16 17 2 0
29151 17 18 1 0
29152 18 19 2 0
29153 8 3 1 0
29154 19 14 1 0
29155 M END
29156 $$$$
29157
29158 RDKit 2D
29159
29160 19 20 0 0 0 0 0 0 0 0999 V2000
29161 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29162 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29163 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29164 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29165 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29166 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29167 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29168 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29169 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29170 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29171 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29172 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29173 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29174 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29175 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29176 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29177 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29178 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29179 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29180 1 2 3 0
29181 2 3 1 0
29182 3 4 2 0
29183 4 5 1 0
29184 5 6 2 0
29185 6 7 1 0
29186 7 8 2 0
29187 8 9 1 0
29188 9 10 2 0
29189 9 11 2 0
29190 9 12 1 0
29191 12 13 1 0
29192 12 14 1 0
29193 14 15 2 0
29194 15 16 1 0
29195 16 17 2 0
29196 17 18 1 0
29197 18 19 2 0
29198 8 3 1 0
29199 19 14 1 0
29200 M END
29201 $$$$
29202
29203 RDKit 2D
29204
29205 19 20 0 0 0 0 0 0 0 0999 V2000
29206 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29207 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29208 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29209 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29210 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29211 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29212 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29213 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29214 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29215 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29216 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29217 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29218 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29219 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29220 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29221 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29222 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29223 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29224 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29225 1 2 3 0
29226 2 3 1 0
29227 3 4 2 0
29228 4 5 1 0
29229 5 6 2 0
29230 6 7 1 0
29231 7 8 2 0
29232 8 9 1 0
29233 9 10 2 0
29234 9 11 2 0
29235 9 12 1 0
29236 12 13 1 0
29237 13 14 1 0
29238 14 15 2 0
29239 15 16 1 0
29240 16 17 2 0
29241 17 18 1 0
29242 18 19 2 0
29243 8 3 1 0
29244 19 14 1 0
29245 M END
29246 $$$$
29247
29248 RDKit 2D
29249
29250 19 20 0 0 0 0 0 0 0 0999 V2000
29251 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29252 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29253 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29254 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29255 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29256 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29257 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29258 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29259 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29260 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29261 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29262 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29263 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29264 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29265 1.8845 -0.8548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29266 3.0701 -1.7736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29267 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29268 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29269 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29270 1 2 3 0
29271 2 3 1 0
29272 3 4 2 0
29273 4 5 1 0
29274 5 6 2 0
29275 6 7 1 0
29276 7 8 2 0
29277 8 9 1 0
29278 9 10 2 0
29279 9 11 2 0
29280 9 12 1 0
29281 12 13 1 0
29282 12 14 1 0
29283 14 15 2 0
29284 15 16 1 0
29285 16 17 2 0
29286 17 18 1 0
29287 18 19 2 0
29288 8 3 1 0
29289 19 14 1 0
29290 M END
29291 $$$$
29292
29293 RDKit 2D
29294
29295 19 20 0 0 0 0 0 0 0 0999 V2000
29296 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29297 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29298 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29299 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29300 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29301 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29302 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29303 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29304 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29305 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29306 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29307 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29308 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29309 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29310 3.9043 -1.2978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29311 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29312 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29313 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29314 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29315 1 2 3 0
29316 2 3 1 0
29317 3 4 2 0
29318 4 5 1 0
29319 5 6 2 0
29320 6 7 1 0
29321 7 8 2 0
29322 8 9 1 0
29323 9 10 2 0
29324 9 11 2 0
29325 9 12 1 0
29326 12 13 1 0
29327 13 14 1 0
29328 14 15 2 0
29329 15 16 1 0
29330 16 17 2 0
29331 17 18 1 0
29332 18 19 2 0
29333 8 3 1 0
29334 19 14 1 0
29335 M END
29336 $$$$
29337
29338 RDKit 2D
29339
29340 19 20 0 0 0 0 0 0 0 0999 V2000
29341 0.2931 -2.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29342 -0.8926 -1.9897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29343 -2.0783 -1.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29344 -3.4668 -1.6384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29345 -4.6525 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29346 -4.4496 0.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29347 -3.0611 1.3341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29348 -1.8754 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29349 -0.4869 0.9828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29350 -1.0544 2.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29351 0.0805 -0.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29352 0.9016 1.5502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29353 1.1045 3.0364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29354 2.0873 0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29355 1.8845 -0.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29356 3.0701 -1.7736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29357 4.4587 -1.2061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29358 4.6615 0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29359 3.4758 1.1989 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29360 1 2 3 0
29361 2 3 1 0
29362 3 4 2 0
29363 4 5 1 0
29364 5 6 2 0
29365 6 7 1 0
29366 7 8 2 0
29367 8 9 1 0
29368 9 10 2 0
29369 9 11 2 0
29370 9 12 1 0
29371 12 13 1 0
29372 12 14 1 0
29373 14 15 2 0
29374 15 16 1 0
29375 16 17 2 0
29376 17 18 1 0
29377 18 19 2 0
29378 8 3 1 0
29379 19 14 1 0
29380 M END
29381 $$$$
29382
29383 RDKit 2D
29384
29385 19 20 0 0 0 0 0 0 0 0999 V2000
29386 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29387 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29388 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29389 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29390 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29391 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29392 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29393 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29394 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29395 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29396 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29397 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29398 1.5091 -0.2915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29399 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29400 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29401 5.3925 -1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29402 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29403 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29404 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29405 1 2 3 0
29406 2 3 1 0
29407 3 4 2 0
29408 4 5 1 0
29409 5 6 2 0
29410 6 7 1 0
29411 7 8 2 0
29412 8 9 1 0
29413 9 10 2 0
29414 9 11 2 0
29415 9 12 1 0
29416 12 13 1 0
29417 13 14 1 0
29418 14 15 2 0
29419 15 16 1 0
29420 16 17 2 0
29421 17 18 1 0
29422 18 19 2 0
29423 8 3 1 0
29424 19 14 1 0
29425 M END
29426 $$$$
29427
29428 RDKit 2D
29429
29430 22 23 0 0 0 0 0 0 0 0999 V2000
29431 -1.0956 -3.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29432 -1.9651 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29433 -2.8345 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29434 -4.3278 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29435 -5.1972 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29436 -4.5734 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29437 -3.0801 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29438 -2.2107 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29439 -0.7174 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29440 -0.8592 2.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29441 -0.5756 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29442 0.7759 0.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29443 1.3997 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29444 2.8930 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29445 3.5168 3.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29446 3.7624 1.1284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29447 1.6453 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29448 1.0215 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29449 1.8910 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29450 3.3842 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29451 4.0081 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29452 3.1386 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29453 1 2 3 0
29454 2 3 1 0
29455 3 4 2 0
29456 4 5 1 0
29457 5 6 2 0
29458 6 7 1 0
29459 7 8 2 0
29460 8 9 1 0
29461 9 10 2 0
29462 9 11 2 0
29463 9 12 1 0
29464 12 13 1 0
29465 13 14 1 0
29466 14 15 1 0
29467 14 16 2 0
29468 12 17 1 0
29469 17 18 2 0
29470 18 19 1 0
29471 19 20 2 0
29472 20 21 1 0
29473 21 22 2 0
29474 8 3 1 0
29475 22 17 1 0
29476 M END
29477 $$$$
29478
29479 RDKit 2D
29480
29481 22 23 0 0 0 0 0 0 0 0999 V2000
29482 -2.5442 -3.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29483 -2.9972 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29484 -3.4502 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29485 -4.9150 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29486 -5.3680 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29487 -4.3561 2.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29488 -2.8912 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29489 -2.4382 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29490 -0.9734 0.3354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29491 -0.6507 1.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29492 -1.2961 -1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29493 0.4915 0.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29494 1.5034 1.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29495 2.9683 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29496 3.4213 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29497 4.8861 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29498 5.8980 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29499 5.4451 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29500 3.9802 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29501 0.9445 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29502 2.4093 -1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29503 -0.0674 -2.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29504 1 2 3 0
29505 2 3 1 0
29506 3 4 2 0
29507 4 5 1 0
29508 5 6 2 0
29509 6 7 1 0
29510 7 8 2 0
29511 8 9 1 0
29512 9 10 2 0
29513 9 11 2 0
29514 9 12 1 0
29515 12 13 1 0
29516 13 14 1 0
29517 14 15 2 0
29518 15 16 1 0
29519 16 17 2 0
29520 17 18 1 0
29521 18 19 2 0
29522 12 20 1 0
29523 20 21 1 0
29524 20 22 2 0
29525 8 3 1 0
29526 19 14 1 0
29527 M END
29528 $$$$
29529
29530 RDKit 2D
29531
29532 22 23 0 0 0 0 0 0 0 0999 V2000
29533 -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29534 -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29535 -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29536 -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29537 -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29538 -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29539 -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29540 -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29541 -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29542 -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29543 -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29544 -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29545 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29546 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29547 1.9447 0.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29548 2.9716 -0.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29549 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29550 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29551 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29552 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29553 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29554 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29555 1 2 3 0
29556 2 3 1 0
29557 3 4 2 0
29558 4 5 1 0
29559 5 6 2 0
29560 6 7 1 0
29561 7 8 2 0
29562 8 9 1 0
29563 9 10 2 0
29564 9 11 2 0
29565 9 12 1 0
29566 12 13 1 0
29567 13 14 2 0
29568 13 15 1 0
29569 15 16 1 0
29570 16 17 1 0
29571 17 18 2 0
29572 18 19 1 0
29573 19 20 2 0
29574 20 21 1 0
29575 21 22 2 0
29576 8 3 1 0
29577 22 17 1 0
29578 M END
29579 $$$$
29580
29581 RDKit 2D
29582
29583 23 24 0 0 0 0 0 0 0 0999 V2000
29584 -3.9665 -2.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29585 -3.9309 -1.3744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29586 -3.8952 0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29587 -5.1761 0.9058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29588 -5.1405 2.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29589 -3.8240 3.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29590 -2.5431 2.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29591 -2.5787 0.8441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29592 -1.2979 0.0635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29593 -0.5172 1.3443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29594 -2.0785 -1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29595 -0.0170 -0.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29596 1.2994 0.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29597 2.5803 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29598 3.8968 -0.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29599 5.1776 -0.8406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29600 6.4941 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29601 6.5298 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29602 5.2489 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29603 3.9324 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29604 -0.0527 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29605 1.2282 -2.9974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29606 -1.3692 -2.9357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29607 1 2 3 0
29608 2 3 1 0
29609 3 4 2 0
29610 4 5 1 0
29611 5 6 2 0
29612 6 7 1 0
29613 7 8 2 0
29614 8 9 1 0
29615 9 10 2 0
29616 9 11 2 0
29617 9 12 1 0
29618 12 13 1 0
29619 13 14 1 0
29620 14 15 1 0
29621 15 16 2 0
29622 16 17 1 0
29623 17 18 2 0
29624 18 19 1 0
29625 19 20 2 0
29626 12 21 1 0
29627 21 22 1 0
29628 21 23 2 0
29629 8 3 1 0
29630 20 15 1 0
29631 M END
29632 $$$$
29633
29634 RDKit 2D
29635
29636 23 24 0 0 0 0 0 0 0 0999 V2000
29637 -1.6267 -2.7875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29638 -2.8655 -1.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29639 -4.1043 -1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29640 -5.4562 -1.7460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29641 -6.6950 -0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29642 -6.5820 0.5954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29643 -5.2301 1.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29644 -3.9913 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29645 -2.6394 1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29646 -3.2894 2.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29647 -1.9895 -0.3022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29648 -1.2876 1.6997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29649 -0.0488 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29650 -0.1618 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29651 1.3031 1.5039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29652 2.5419 0.6582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29653 3.8938 1.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29654 5.1326 0.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29655 5.0196 -1.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29656 6.2584 -1.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29657 7.6103 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29658 7.7233 0.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29659 6.4845 1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29660 1 2 3 0
29661 2 3 1 0
29662 3 4 2 0
29663 4 5 1 0
29664 5 6 2 0
29665 6 7 1 0
29666 7 8 2 0
29667 8 9 1 0
29668 9 10 2 0
29669 9 11 2 0
29670 9 12 1 0
29671 12 13 1 0
29672 13 14 2 0
29673 13 15 1 0
29674 15 16 1 0
29675 16 17 1 0
29676 17 18 1 0
29677 18 19 2 0
29678 19 20 1 0
29679 20 21 2 0
29680 21 22 1 0
29681 22 23 2 0
29682 8 3 1 0
29683 23 18 1 0
29684 M END
29685 $$$$
29686
29687 RDKit 2D
29688
29689 20 20 0 0 0 0 0 0 0 0999 V2000
29690 6.6569 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29691 5.5995 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29692 4.1494 0.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29693 3.0920 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29694 3.4847 -1.9301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29695 1.6419 -0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29696 1.2493 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29697 0.5845 -1.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29698 0.9772 -2.6102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29699 -0.8656 -0.7787 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29700 -1.2493 -2.2288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29701 -0.4818 0.6713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29702 -2.3156 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29703 -3.3730 -1.4589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29704 -4.8231 -1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29705 -5.2158 0.3726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29706 -4.1584 1.4365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29707 -2.7083 1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29708 -1.6509 2.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29709 -0.5935 3.1805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29710 1 2 1 0
29711 2 3 1 0
29712 3 4 1 0
29713 4 5 1 0
29714 4 6 1 0
29715 6 7 2 0
29716 6 8 1 0
29717 8 9 1 0
29718 8 10 1 0
29719 10 11 2 0
29720 10 12 2 0
29721 10 13 1 0
29722 13 14 2 0
29723 14 15 1 0
29724 15 16 2 0
29725 16 17 1 0
29726 17 18 2 0
29727 18 19 1 0
29728 19 20 3 0
29729 18 13 1 0
29730 M END
29731 $$$$
29732
29733 RDKit 2D
29734
29735 20 20 0 0 0 0 0 0 0 0999 V2000
29736 5.8403 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29737 4.4602 -0.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29738 3.2612 -1.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29739 1.8812 -0.9424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29740 0.6821 -1.8437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29741 -0.6979 -1.2559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29742 -1.2857 -2.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29743 -0.1102 0.1242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29744 -2.0780 -0.6681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29745 -3.2770 -1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29746 -4.6571 -0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29747 -4.8381 0.5075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29748 -3.6390 1.4087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29749 -2.2590 0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29750 -1.0599 1.7222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29751 0.1391 2.6235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29752 1.7002 0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29753 0.3201 1.1344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29754 2.8992 1.4479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29755 2.7182 2.9369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29756 1 2 1 0
29757 2 3 1 0
29758 3 4 1 0
29759 4 5 1 0
29760 5 6 1 0
29761 6 7 2 0
29762 6 8 2 0
29763 6 9 1 0
29764 9 10 2 0
29765 10 11 1 0
29766 11 12 2 0
29767 12 13 1 0
29768 13 14 2 0
29769 14 15 1 0
29770 15 16 3 0
29771 4 17 1 0
29772 17 18 2 0
29773 17 19 1 0
29774 19 20 1 0
29775 14 9 1 0
29776 M END
29777 $$$$
29778
29779 RDKit 2D
29780
29781 19 19 0 0 0 0 0 0 0 0999 V2000
29782 -0.4630 -3.2230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29783 -1.4457 -2.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29784 -2.4285 -0.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29785 -3.9012 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29786 -4.8840 -0.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29787 -4.3940 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29788 -2.9212 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29789 -1.9384 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29790 -0.4657 0.7457 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29791 -0.7501 2.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29792 -0.1812 -0.7271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29793 1.0071 1.0301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29794 1.4972 2.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29795 1.9899 -0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29796 1.4998 -1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29797 3.4627 0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29798 3.9527 1.5991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29799 4.4454 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29800 5.9182 -0.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29801 1 2 3 0
29802 2 3 1 0
29803 3 4 2 0
29804 4 5 1 0
29805 5 6 2 0
29806 6 7 1 0
29807 7 8 2 0
29808 8 9 1 0
29809 9 10 2 0
29810 9 11 2 0
29811 9 12 1 0
29812 12 13 1 0
29813 12 14 1 0
29814 14 15 2 0
29815 14 16 1 0
29816 16 17 1 0
29817 16 18 1 0
29818 18 19 1 0
29819 8 3 1 0
29820 M END
29821 $$$$
29822
29823 RDKit 2D
29824
29825 19 19 0 0 0 0 0 0 0 0999 V2000
29826 0.6581 -2.5133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29827 -0.6118 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29828 -1.8818 -0.9168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29829 -3.2081 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29830 -4.4780 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29831 -4.4217 0.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29832 -3.0954 1.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29833 -1.8254 0.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29834 -0.4991 1.2828 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29835 -1.1998 2.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29836 0.2015 -0.0435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29837 0.8272 1.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29838 2.0971 1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29839 3.4234 1.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29840 4.6934 1.0876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29841 2.0408 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29842 0.7145 -1.0144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29843 3.3107 -1.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29844 3.2543 -2.6110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29845 1 2 3 0
29846 2 3 1 0
29847 3 4 2 0
29848 4 5 1 0
29849 5 6 2 0
29850 6 7 1 0
29851 7 8 2 0
29852 8 9 1 0
29853 9 10 2 0
29854 9 11 2 0
29855 9 12 1 0
29856 12 13 1 0
29857 13 14 1 0
29858 14 15 1 0
29859 13 16 1 0
29860 16 17 2 0
29861 16 18 1 0
29862 18 19 1 0
29863 8 3 1 0
29864 M END
29865 $$$$
29866
29867 RDKit 2D
29868
29869 22 22 0 0 0 0 0 0 0 0999 V2000
29870 -1.1488 -3.0743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29871 -2.2779 -2.0869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29872 -3.4070 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29873 -4.8268 -1.5835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29874 -5.9559 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29875 -5.6653 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29876 -4.2456 1.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29877 -3.1164 0.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29878 -1.6967 0.8563 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29879 -2.1808 2.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29880 -1.2126 -0.5634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29881 -0.2770 1.3404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29882 0.0136 2.8120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29883 0.8521 0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29884 0.5615 -1.1186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29885 2.2719 0.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29886 3.4010 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29887 4.8207 0.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29888 5.1113 1.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29889 5.9498 -0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29890 5.6593 -2.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29891 7.3696 -0.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29892 1 2 3 0
29893 2 3 1 0
29894 3 4 2 0
29895 4 5 1 0
29896 5 6 2 0
29897 6 7 1 0
29898 7 8 2 0
29899 8 9 1 0
29900 9 10 2 0
29901 9 11 2 0
29902 9 12 1 0
29903 12 13 1 0
29904 12 14 1 0
29905 14 15 2 0
29906 14 16 1 0
29907 16 17 1 0
29908 17 18 1 0
29909 18 19 1 0
29910 18 20 1 0
29911 20 21 2 0
29912 20 22 1 0
29913 8 3 1 0
29914 M END
29915 $$$$
29916
29917 RDKit 2D
29918
29919 22 22 0 0 0 0 0 0 0 0999 V2000
29920 -1.0241 -2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29921 -2.1197 -1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29922 -3.2152 -0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29923 -4.6503 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29924 -5.7459 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29925 -5.4064 1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29926 -3.9713 1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29927 -2.8757 0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29928 -1.4407 1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29929 -1.8772 2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29930 -1.0041 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29931 -0.0056 1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29932 1.0900 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29933 2.5251 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29934 3.6206 -0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29935 5.0557 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29936 5.3952 1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29937 6.1513 -0.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29938 7.5864 -0.2229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29939 0.7505 -0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29940 -0.6846 -1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29941 1.8461 -1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29942 1 2 3 0
29943 2 3 1 0
29944 3 4 2 0
29945 4 5 1 0
29946 5 6 2 0
29947 6 7 1 0
29948 7 8 2 0
29949 8 9 1 0
29950 9 10 2 0
29951 9 11 2 0
29952 9 12 1 0
29953 12 13 1 0
29954 13 14 1 0
29955 14 15 1 0
29956 15 16 1 0
29957 16 17 2 0
29958 16 18 1 0
29959 18 19 1 0
29960 13 20 1 0
29961 20 21 2 0
29962 20 22 1 0
29963 8 3 1 0
29964 M END
29965 $$$$
29966
29967 RDKit 2D
29968
29969 21 21 0 0 0 0 0 0 0 0999 V2000
29970 -0.8031 -3.0761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29971 -1.8908 -2.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29972 -2.9786 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29973 -4.4169 -1.4360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29974 -5.5047 -0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29975 -5.1541 1.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29976 -3.7158 1.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29977 -2.6280 0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29978 -1.1896 0.8737 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
29979 -1.6153 2.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29980 -0.7640 -0.5647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29981 0.2487 1.2993 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29982 0.5993 2.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29983 1.3365 0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29984 0.9859 -1.1920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29985 2.7748 0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29986 3.8626 -0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29987 3.5120 -1.7992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
29988 5.3009 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29989 5.6515 1.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29990 6.3887 -0.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
29991 1 2 3 0
29992 2 3 1 0
29993 3 4 2 0
29994 4 5 1 0
29995 5 6 2 0
29996 6 7 1 0
29997 7 8 2 0
29998 8 9 1 0
29999 9 10 2 0
30000 9 11 2 0
30001 9 12 1 0
30002 12 13 1 0
30003 12 14 1 0
30004 14 15 2 0
30005 14 16 1 0
30006 16 17 1 0
30007 17 18 1 1
30008 17 19 1 0
30009 19 20 2 0
30010 19 21 1 0
30011 8 3 1 0
30012 M END
30013 $$$$
30014
30015 RDKit 2D
30016
30017 21 21 0 0 0 0 0 0 0 0999 V2000
30018 -0.3508 -2.7282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30019 -1.5228 -1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30020 -2.6949 -0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30021 -4.0916 -1.4029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30022 -5.2636 -0.4668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30023 -5.0389 1.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30024 -3.6422 1.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30025 -2.4701 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30026 -1.0734 1.1740 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30027 -1.6204 2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30028 -0.5265 -0.2227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30029 0.3233 1.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30030 1.4953 0.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30031 2.8921 1.3318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30032 4.0641 0.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30033 3.8394 -1.0874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30034 5.4608 0.9426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30035 6.6329 0.0065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30036 1.2706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30037 -0.1261 -1.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30038 2.4427 -1.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30039 1 2 3 0
30040 2 3 1 0
30041 3 4 2 0
30042 4 5 1 0
30043 5 6 2 0
30044 6 7 1 0
30045 7 8 2 0
30046 8 9 1 0
30047 9 10 2 0
30048 9 11 2 0
30049 9 12 1 0
30050 12 13 1 0
30051 13 14 1 1
30052 14 15 1 0
30053 15 16 2 0
30054 15 17 1 0
30055 17 18 1 0
30056 13 19 1 0
30057 19 20 2 0
30058 19 21 1 0
30059 8 3 1 0
30060 M END
30061 $$$$
30062
30063 RDKit 2D
30064
30065 17 17 0 0 0 0 0 0 0 0999 V2000
30066 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30067 -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30068 -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30069 -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30070 -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30071 -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30072 -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30073 -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30074 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30075 -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30076 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30077 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30078 1.9821 2.5791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30079 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30080 2.1342 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30081 4.0315 0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30082 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30083 1 2 3 0
30084 2 3 1 0
30085 3 4 2 0
30086 4 5 1 0
30087 5 6 2 0
30088 6 7 1 0
30089 7 8 2 0
30090 8 9 1 0
30091 9 10 2 0
30092 9 11 2 0
30093 9 12 1 0
30094 12 13 1 0
30095 12 14 1 0
30096 14 15 2 0
30097 14 16 1 0
30098 16 17 1 0
30099 8 3 1 0
30100 M END
30101 $$$$
30102
30103 RDKit 2D
30104
30105 17 17 0 0 0 0 0 0 0 0999 V2000
30106 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30107 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30108 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30109 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30110 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30111 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30112 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30113 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30114 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30115 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30116 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30117 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30118 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30119 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30120 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30121 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30122 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30123 1 2 3 0
30124 2 3 1 0
30125 3 4 2 0
30126 4 5 1 0
30127 5 6 2 0
30128 6 7 1 0
30129 7 8 2 0
30130 8 9 1 0
30131 9 10 2 0
30132 9 11 2 0
30133 9 12 1 0
30134 12 13 1 0
30135 13 14 1 0
30136 14 15 2 0
30137 14 16 1 0
30138 16 17 1 0
30139 8 3 1 0
30140 M END
30141 $$$$
30142
30143 RDKit 2D
30144
30145 16 16 0 0 0 0 0 0 0 0999 V2000
30146 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30147 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30148 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30149 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30150 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30151 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30152 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30153 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30154 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30155 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30156 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30157 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30158 2.4799 2.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30159 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30160 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30161 2.3373 -1.6087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30162 1 2 3 0
30163 2 3 1 0
30164 3 4 2 0
30165 4 5 1 0
30166 5 6 2 0
30167 6 7 1 0
30168 7 8 2 0
30169 8 9 1 0
30170 9 10 2 0
30171 9 11 2 0
30172 9 12 1 0
30173 12 13 1 0
30174 12 14 1 0
30175 14 15 1 0
30176 14 16 2 0
30177 8 3 1 0
30178 M END
30179 $$$$
30180
30181 RDKit 2D
30182
30183 16 16 0 0 0 0 0 0 0 0999 V2000
30184 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30185 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30186 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30187 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30188 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30189 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30190 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30191 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30192 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30193 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30194 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30195 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30196 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30197 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30198 4.1091 0.8272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30199 5.2051 -0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30200 1 2 3 0
30201 2 3 1 0
30202 3 4 2 0
30203 4 5 1 0
30204 5 6 2 0
30205 6 7 1 0
30206 7 8 2 0
30207 8 9 1 0
30208 9 10 2 0
30209 9 11 2 0
30210 9 12 1 0
30211 12 13 1 0
30212 13 14 2 0
30213 13 15 1 0
30214 15 16 1 0
30215 8 3 1 0
30216 M END
30217 $$$$
30218
30219 RDKit 2D
30220
30221 14 14 0 0 0 0 0 0 0 0999 V2000
30222 4.3606 0.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30223 3.2099 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30224 2.0592 -1.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30225 0.6505 -1.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30226 0.1351 -2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30227 1.1659 0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30228 -0.7582 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30229 -1.9089 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30230 -3.3175 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30231 -3.5755 0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30232 -2.4248 1.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30233 -1.0161 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30234 0.1346 1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30235 1.2853 2.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30236 1 2 3 0
30237 2 3 1 0
30238 3 4 1 0
30239 4 5 2 0
30240 4 6 2 0
30241 4 7 1 0
30242 7 8 2 0
30243 8 9 1 0
30244 9 10 2 0
30245 10 11 1 0
30246 11 12 2 0
30247 12 13 1 0
30248 13 14 3 0
30249 12 7 1 0
30250 M END
30251 $$$$
30252
30253 RDKit 2D
30254
30255 21 21 0 0 0 0 0 0 0 0999 V2000
30256 3.4183 3.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30257 2.3191 2.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30258 1.2198 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30259 1.5541 -0.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30260 0.4549 -1.4347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30261 -0.9786 -0.9931 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30262 -1.4203 -2.4266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30263 -0.5370 0.4404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30264 -2.4121 -0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30265 -3.5114 -1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30266 -4.9449 -1.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30267 -5.2792 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30268 -4.1799 1.3525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30269 -2.7464 0.9109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30270 -1.6472 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30271 -0.5479 2.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30272 2.9876 -0.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30273 4.0869 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30274 5.1861 1.1855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30275 3.3219 -2.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30276 3.6562 -3.7803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30277 1 2 3 0
30278 2 3 1 0
30279 3 4 1 0
30280 4 5 1 0
30281 5 6 1 0
30282 6 7 2 0
30283 6 8 2 0
30284 6 9 1 0
30285 9 10 2 0
30286 10 11 1 0
30287 11 12 2 0
30288 12 13 1 0
30289 13 14 2 0
30290 14 15 1 0
30291 15 16 3 0
30292 4 17 2 3
30293 17 18 1 0
30294 18 19 3 0
30295 17 20 1 0
30296 20 21 3 0
30297 14 9 1 0
30298 M END
30299 $$$$
30300
30301 RDKit 2D
30302
30303 23 24 0 0 0 0 0 0 0 0999 V2000
30304 -1.0371 -2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30305 -1.4710 -0.9896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30306 -2.9315 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30307 -3.9580 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30308 -5.4184 -1.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30309 -5.8524 0.0367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30310 -4.8259 1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30311 -3.3654 0.7884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30312 -2.3389 1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30313 -0.8784 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30314 0.1481 2.6337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30315 -0.4445 0.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30316 1.0160 -0.2380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30317 1.3581 1.2225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30318 0.6739 -1.6985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30319 2.4764 -0.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30320 2.9104 -2.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30321 4.3708 -2.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30322 5.3974 -1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30323 4.9634 0.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30324 3.5030 0.5136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30325 3.0690 1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30326 2.6351 3.3853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30327 1 2 1 0
30328 2 3 1 0
30329 3 4 2 0
30330 4 5 1 0
30331 5 6 2 0
30332 6 7 1 0
30333 7 8 2 0
30334 8 9 1 0
30335 9 10 2 3
30336 10 11 1 0
30337 10 12 1 0
30338 12 13 1 0
30339 13 14 2 0
30340 13 15 2 0
30341 13 16 1 0
30342 16 17 2 0
30343 17 18 1 0
30344 18 19 2 0
30345 19 20 1 0
30346 20 21 2 0
30347 21 22 1 0
30348 22 23 3 0
30349 8 3 1 0
30350 21 16 1 0
30351 M END
30352 $$$$
30353
30354 RDKit 2D
30355
30356 22 22 0 0 0 0 0 0 0 0999 V2000
30357 4.1853 2.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30358 4.4410 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30359 4.6966 -0.3504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30360 5.9190 1.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30361 2.9629 0.8720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30362 2.4453 -0.5358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30363 3.4057 -1.6880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30364 0.9672 -0.7915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30365 0.4496 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30366 1.4100 -3.3515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30367 -1.0284 -2.4550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30368 -1.9889 -1.3028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30369 -3.1411 -2.2632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30370 -0.8367 -0.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30371 -2.9493 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30372 -4.4274 -0.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30373 -5.3878 0.7460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30374 -4.8702 2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30375 -3.3921 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30376 -2.4317 1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30377 -0.9536 1.5129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30378 0.5244 1.7686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30379 1 2 1 0
30380 2 3 1 0
30381 2 4 1 0
30382 2 5 1 0
30383 5 6 1 0
30384 6 7 2 0
30385 6 8 1 0
30386 8 9 2 3
30387 9 10 1 0
30388 9 11 1 0
30389 11 12 1 0
30390 12 13 2 0
30391 12 14 2 0
30392 12 15 1 0
30393 15 16 2 0
30394 16 17 1 0
30395 17 18 2 0
30396 18 19 1 0
30397 19 20 2 0
30398 20 21 1 0
30399 21 22 3 0
30400 20 15 1 0
30401 M END
30402 $$$$
30403
30404 RDKit 2D
30405
30406 21 22 0 0 0 0 0 0 0 0999 V2000
30407 -0.8739 -3.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30408 -1.9199 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30409 -2.9659 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30410 -4.4200 -1.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30411 -5.4660 -0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30412 -5.0579 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30413 -3.6038 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30414 -2.5578 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30415 -1.1037 0.8893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30416 -1.4720 2.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30417 -0.7354 -0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30418 0.3504 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30419 1.3963 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30420 0.9882 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30421 2.8504 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30422 2.2352 1.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30423 2.9606 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30424 4.3112 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30425 5.5517 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30426 5.4415 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30427 4.0909 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30428 1 2 3 0
30429 2 3 1 0
30430 3 4 2 0
30431 4 5 1 0
30432 5 6 2 0
30433 6 7 1 0
30434 7 8 2 0
30435 8 9 1 0
30436 9 10 2 0
30437 9 11 2 0
30438 9 12 1 0
30439 12 13 2 3
30440 13 14 1 0
30441 13 15 1 0
30442 15 16 1 0
30443 15 17 1 0
30444 17 18 1 0
30445 18 19 1 0
30446 19 20 1 0
30447 20 21 1 0
30448 8 3 1 0
30449 21 15 1 0
30450 M END
30451 $$$$
30452
30453 RDKit 2D
30454
30455 21 22 0 0 0 0 0 0 0 0999 V2000
30456 -0.8739 -3.0727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30457 -1.9199 -1.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30458 -2.9659 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30459 -4.4200 -1.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30460 -5.4660 -0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30461 -5.0579 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30462 -3.6038 1.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30463 -2.5578 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30464 -1.1037 0.8893 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30465 -1.4720 2.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30466 -0.7354 -0.5648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30467 0.3504 1.2575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30468 1.3963 0.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30469 0.9882 -1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30470 2.8504 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30471 2.2352 1.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30472 2.9606 -0.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30473 4.3112 -1.5978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30474 5.5517 -0.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30475 5.4415 0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30476 4.0909 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30477 1 2 3 0
30478 2 3 1 0
30479 3 4 2 0
30480 4 5 1 0
30481 5 6 2 0
30482 6 7 1 0
30483 7 8 2 0
30484 8 9 1 0
30485 9 10 2 0
30486 9 11 2 0
30487 9 12 1 0
30488 12 13 1 0
30489 13 14 2 0
30490 13 15 1 0
30491 15 16 1 0
30492 15 17 1 0
30493 17 18 1 0
30494 18 19 1 0
30495 19 20 1 0
30496 20 21 1 0
30497 8 3 1 0
30498 21 15 1 0
30499 M END
30500 $$$$
30501
30502 RDKit 2D
30503
30504 22 23 0 0 0 0 0 0 0 0999 V2000
30505 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30506 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30507 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30508 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30509 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30510 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30511 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30512 0.3914 2.2696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30513 -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30514 -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30515 -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30516 -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30517 -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30518 -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30519 -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30520 -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30521 -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30522 -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30523 -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30524 -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30525 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30526 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30527 1 2 1 0
30528 2 3 1 0
30529 3 4 2 0
30530 4 5 1 0
30531 5 6 2 0
30532 6 7 1 0
30533 7 8 2 0
30534 7 9 1 0
30535 9 10 1 0
30536 10 11 2 0
30537 10 12 2 0
30538 10 13 1 0
30539 13 14 2 0
30540 14 15 1 0
30541 15 16 2 0
30542 16 17 1 0
30543 17 18 2 0
30544 18 19 1 0
30545 19 20 3 0
30546 6 21 1 0
30547 21 22 2 0
30548 22 3 1 0
30549 18 13 1 0
30550 M END
30551 $$$$
30552
30553 RDKit 2D
30554
30555 22 23 0 0 0 0 0 0 0 0999 V2000
30556 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30557 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30558 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30559 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30560 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30561 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30562 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30563 0.3914 2.2696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30564 -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30565 -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30566 -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30567 -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30568 -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30569 -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30570 -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30571 -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30572 -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30573 -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30574 -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30575 -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30576 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30577 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30578 1 2 1 0
30579 2 3 1 0
30580 3 4 2 0
30581 4 5 1 0
30582 5 6 2 0
30583 6 7 1 0
30584 7 8 1 0
30585 7 9 2 3
30586 9 10 1 0
30587 10 11 2 0
30588 10 12 2 0
30589 10 13 1 0
30590 13 14 2 0
30591 14 15 1 0
30592 15 16 2 0
30593 16 17 1 0
30594 17 18 2 0
30595 18 19 1 0
30596 19 20 3 0
30597 6 21 1 0
30598 21 22 2 0
30599 22 3 1 0
30600 18 13 1 0
30601 M END
30602 $$$$
30603
30604 RDKit 2D
30605
30606 20 21 0 0 0 0 0 0 0 0999 V2000
30607 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30608 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30609 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30610 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30611 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30612 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30613 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30614 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30615 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30616 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30617 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30618 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30619 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30620 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30621 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30622 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30623 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30624 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30625 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30626 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30627 1 2 3 0
30628 2 3 1 0
30629 3 4 2 0
30630 4 5 1 0
30631 5 6 2 0
30632 6 7 1 0
30633 7 8 2 0
30634 8 9 1 0
30635 9 10 2 0
30636 9 11 2 0
30637 9 12 1 0
30638 12 13 2 3
30639 13 14 1 0
30640 13 15 1 0
30641 15 16 2 0
30642 16 17 1 0
30643 17 18 2 0
30644 18 19 1 0
30645 19 20 2 0
30646 8 3 1 0
30647 20 15 1 0
30648 M END
30649 $$$$
30650
30651 RDKit 2D
30652
30653 20 21 0 0 0 0 0 0 0 0999 V2000
30654 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30655 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30656 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30657 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30658 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30659 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30660 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30661 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30662 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30663 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30664 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30665 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30666 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30667 0.8936 -1.5840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30668 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30669 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30670 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30671 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30672 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30673 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30674 1 2 3 0
30675 2 3 1 0
30676 3 4 2 0
30677 4 5 1 0
30678 5 6 2 0
30679 6 7 1 0
30680 7 8 2 0
30681 8 9 1 0
30682 9 10 2 0
30683 9 11 2 0
30684 9 12 1 0
30685 12 13 1 0
30686 13 14 2 0
30687 13 15 1 0
30688 15 16 2 0
30689 16 17 1 0
30690 17 18 2 0
30691 18 19 1 0
30692 19 20 2 0
30693 8 3 1 0
30694 20 15 1 0
30695 M END
30696 $$$$
30697
30698 RDKit 2D
30699
30700 15 15 0 0 0 0 0 0 0 0999 V2000
30701 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30702 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30703 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30704 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30705 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30706 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30707 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30708 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30709 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30710 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30711 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30712 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30713 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30714 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30715 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30716 1 2 3 0
30717 2 3 1 0
30718 3 4 2 0
30719 4 5 1 0
30720 5 6 2 0
30721 6 7 1 0
30722 7 8 2 0
30723 8 9 1 0
30724 9 10 2 0
30725 9 11 2 0
30726 9 12 1 0
30727 12 13 2 3
30728 13 14 1 0
30729 13 15 1 0
30730 8 3 1 0
30731 M END
30732 $$$$
30733
30734 RDKit 2D
30735
30736 15 15 0 0 0 0 0 0 0 0999 V2000
30737 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30738 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30739 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30740 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30741 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30742 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30743 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30744 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30745 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30746 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30747 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30748 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30749 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30750 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30751 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30752 1 2 3 0
30753 2 3 1 0
30754 3 4 2 0
30755 4 5 1 0
30756 5 6 2 0
30757 6 7 1 0
30758 7 8 2 0
30759 8 9 1 0
30760 9 10 2 0
30761 9 11 2 0
30762 9 12 1 0
30763 12 13 1 0
30764 13 14 2 0
30765 13 15 1 0
30766 8 3 1 0
30767 M END
30768 $$$$
30769
30770 RDKit 2D
30771
30772 16 16 0 0 0 0 0 0 0 0999 V2000
30773 5.6092 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30774 4.1393 -0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30775 2.6694 -0.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30776 2.1934 1.3765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30777 1.6755 -1.1694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30778 0.2056 -0.8704 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30779 -0.0934 -2.3403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30780 0.5046 0.5995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30781 -1.2643 -0.5713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30782 -2.2582 -1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30783 -3.7281 -1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30784 -4.2041 0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30785 -3.2101 1.1502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30786 -1.7403 0.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30787 -0.7463 1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30788 0.2476 3.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30789 1 2 3 0
30790 2 3 1 0
30791 3 4 2 0
30792 3 5 1 0
30793 5 6 1 0
30794 6 7 2 0
30795 6 8 2 0
30796 6 9 1 0
30797 9 10 2 0
30798 10 11 1 0
30799 11 12 2 0
30800 12 13 1 0
30801 13 14 2 0
30802 14 15 1 0
30803 15 16 3 0
30804 14 9 1 0
30805 M END
30806 $$$$
30807
30808 RDKit 2D
30809
30810 17 17 0 0 0 0 0 0 0 0999 V2000
30811 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30812 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30813 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30814 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30815 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30816 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30817 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30818 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30819 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30820 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30821 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30822 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30823 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30824 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30825 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30826 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30827 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30828 1 2 2 0
30829 2 3 1 0
30830 2 4 1 0
30831 4 5 2 0
30832 4 6 1 0
30833 6 7 1 0
30834 7 8 2 0
30835 7 9 2 0
30836 7 10 1 0
30837 10 11 2 0
30838 11 12 1 0
30839 12 13 2 0
30840 13 14 1 0
30841 14 15 2 0
30842 15 16 1 0
30843 16 17 3 0
30844 15 10 1 0
30845 M END
30846 $$$$
30847
30848 RDKit 2D
30849
30850 17 17 0 0 0 0 0 0 0 0999 V2000
30851 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30852 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30853 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30854 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30855 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30856 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30857 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30858 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30859 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30860 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30861 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30862 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30863 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30864 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30865 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30866 4.8858 -0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30867 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30868 1 2 3 0
30869 2 3 1 0
30870 3 4 2 0
30871 4 5 1 0
30872 5 6 2 0
30873 6 7 1 0
30874 7 8 2 0
30875 8 9 1 0
30876 9 10 2 0
30877 9 11 2 0
30878 9 12 1 0
30879 12 13 1 0
30880 13 14 2 0
30881 13 15 1 0
30882 15 16 1 0
30883 15 17 2 0
30884 8 3 1 0
30885 M END
30886 $$$$
30887
30888 RDKit 2D
30889
30890 19 19 0 0 0 0 0 0 0 0999 V2000
30891 6.7243 1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30892 5.6512 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30893 4.2070 0.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30894 3.1339 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30895 3.5050 -2.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30896 1.6897 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30897 1.3186 1.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30898 0.6165 -1.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30899 -0.8277 -0.9039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30900 -1.2330 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30901 -0.4224 0.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30902 -2.2719 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30903 -3.3450 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30904 -4.7892 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30905 -5.1603 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30906 -4.0872 1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30907 -2.6430 0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30908 -1.5698 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30909 -0.4967 3.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30910 1 2 1 0
30911 2 3 1 0
30912 3 4 1 0
30913 4 5 2 0
30914 4 6 1 0
30915 6 7 2 0
30916 6 8 1 0
30917 8 9 1 0
30918 9 10 2 0
30919 9 11 2 0
30920 9 12 1 0
30921 12 13 2 0
30922 13 14 1 0
30923 14 15 2 0
30924 15 16 1 0
30925 16 17 2 0
30926 17 18 1 0
30927 18 19 3 0
30928 17 12 1 0
30929 M END
30930 $$$$
30931
30932 RDKit 2D
30933
30934 17 17 0 0 0 0 0 0 0 0999 V2000
30935 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30936 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30937 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30938 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30939 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30940 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30941 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30942 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30943 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30944 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30945 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30946 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30947 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30948 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30949 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30950 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30951 4.8858 -0.8223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30952 1 2 3 0
30953 2 3 1 0
30954 3 4 2 0
30955 4 5 1 0
30956 5 6 2 0
30957 6 7 1 0
30958 7 8 2 0
30959 8 9 1 0
30960 9 10 2 0
30961 9 11 2 0
30962 9 12 1 0
30963 12 13 1 0
30964 13 14 2 0
30965 13 15 1 0
30966 15 16 2 0
30967 15 17 1 0
30968 8 3 1 0
30969 M END
30970 $$$$
30971
30972 RDKit 2D
30973
30974 18 18 0 0 0 0 0 0 0 0999 V2000
30975 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30976 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30977 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30978 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30979 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30980 1.7122 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30981 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30982 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
30983 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30984 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30985 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30986 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30987 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30988 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30989 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30990 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30991 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30992 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30993 1 2 1 0
30994 2 3 1 0
30995 2 4 1 0
30996 2 5 1 0
30997 5 6 2 0
30998 5 7 1 0
30999 7 8 1 0
31000 8 9 2 0
31001 8 10 2 0
31002 8 11 1 0
31003 11 12 2 0
31004 12 13 1 0
31005 13 14 2 0
31006 14 15 1 0
31007 15 16 2 0
31008 16 17 1 0
31009 17 18 3 0
31010 16 11 1 0
31011 M END
31012 $$$$
31013
31014 RDKit 2D
31015
31016 21 21 0 0 0 0 0 0 0 0999 V2000
31017 3.5528 -3.3159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31018 2.8389 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31019 3.6244 -0.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31020 5.1238 -0.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31021 2.9105 0.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31022 3.6960 1.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31023 5.1955 1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31024 1.4111 0.6418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31025 0.6972 1.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31026 0.6256 -0.6361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31027 -0.8739 -0.5947 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31028 -0.9152 -2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31029 -0.8325 0.9047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31030 -2.3733 -0.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31031 -3.1588 -1.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31032 -4.6583 -1.7899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31033 -5.3722 -0.4707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31034 -4.5866 0.8072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31035 -3.0872 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31036 -2.3017 2.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31037 -1.5161 3.3216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31038 1 2 1 0
31039 2 3 1 0
31040 3 4 1 0
31041 3 5 1 0
31042 5 6 1 0
31043 6 7 1 0
31044 5 8 1 0
31045 8 9 2 0
31046 8 10 1 0
31047 10 11 1 0
31048 11 12 2 0
31049 11 13 2 0
31050 11 14 1 0
31051 14 15 2 0
31052 15 16 1 0
31053 16 17 2 0
31054 17 18 1 0
31055 18 19 2 0
31056 19 20 1 0
31057 20 21 3 0
31058 19 14 1 0
31059 M END
31060 $$$$
31061
31062 RDKit 2D
31063
31064 21 21 0 0 0 0 0 0 0 0999 V2000
31065 5.9827 2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31066 5.0692 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31067 3.5821 1.2122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31068 2.6687 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31069 3.2424 -1.3636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31070 4.7295 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31071 5.3032 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31072 1.1816 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31073 0.6079 1.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31074 0.2682 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31075 -1.2190 -0.7752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31076 -1.4151 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31077 -1.0228 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31078 -2.7061 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31079 -3.6195 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31080 -5.1066 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31081 -5.6803 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31082 -4.7669 1.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31083 -3.2798 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31084 -2.3664 1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31085 -1.4530 3.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31086 1 2 1 0
31087 2 3 1 0
31088 3 4 1 0
31089 4 5 1 0
31090 5 6 1 0
31091 6 7 1 0
31092 4 8 1 0
31093 8 9 2 0
31094 8 10 1 0
31095 10 11 1 0
31096 11 12 2 0
31097 11 13 2 0
31098 11 14 1 0
31099 14 15 2 0
31100 15 16 1 0
31101 16 17 2 0
31102 17 18 1 0
31103 18 19 2 0
31104 19 20 1 0
31105 20 21 3 0
31106 19 14 1 0
31107 M END
31108 $$$$
31109
31110 RDKit 2D
31111
31112 17 17 0 0 0 0 0 0 0 0999 V2000
31113 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31114 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31115 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31116 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31117 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31118 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31119 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31120 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31121 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31122 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31123 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31124 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31125 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31126 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31127 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31128 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31129 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31130 1 2 1 0
31131 2 3 1 0
31132 2 4 1 0
31133 4 5 2 0
31134 4 6 1 0
31135 6 7 1 0
31136 7 8 2 0
31137 7 9 2 0
31138 7 10 1 0
31139 10 11 2 0
31140 11 12 1 0
31141 12 13 2 0
31142 13 14 1 0
31143 14 15 2 0
31144 15 16 1 0
31145 16 17 3 0
31146 15 10 1 0
31147 M END
31148 $$$$
31149
31150 RDKit 2D
31151
31152 21 21 0 0 0 0 0 0 0 0999 V2000
31153 5.9827 2.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31154 5.0692 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31155 3.5821 1.2122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31156 2.6687 0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31157 3.2424 -1.3636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31158 4.7295 -1.5597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31159 5.3032 -2.9456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31160 1.1816 0.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31161 0.6079 1.6045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31162 0.2682 -0.9713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31163 -1.2190 -0.7752 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31164 -1.4151 -2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31165 -1.0228 0.7120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31166 -2.7061 -0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31167 -3.6195 -1.7688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31168 -5.1066 -1.5727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31169 -5.6803 -0.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31170 -4.7669 1.0031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31171 -3.2798 0.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31172 -2.3664 1.9968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31173 -1.4530 3.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31174 1 2 1 0
31175 2 3 1 0
31176 3 4 1 0
31177 4 5 1 0
31178 5 6 1 0
31179 6 7 1 0
31180 4 8 1 0
31181 8 9 2 0
31182 8 10 1 0
31183 10 11 1 0
31184 11 12 2 0
31185 11 13 2 0
31186 11 14 1 0
31187 14 15 2 0
31188 15 16 1 0
31189 16 17 2 0
31190 17 18 1 0
31191 18 19 2 0
31192 19 20 1 0
31193 20 21 3 0
31194 19 14 1 0
31195 M END
31196 $$$$
31197
31198 RDKit 2D
31199
31200 17 17 0 0 0 0 0 0 0 0999 V2000
31201 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31202 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31203 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31204 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31205 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31206 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31207 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31208 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31209 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31210 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31211 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31212 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31213 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31214 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31215 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31216 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31217 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31218 1 2 1 0
31219 2 3 1 0
31220 2 4 1 0
31221 4 5 2 0
31222 4 6 1 0
31223 6 7 1 0
31224 7 8 2 0
31225 7 9 2 0
31226 7 10 1 0
31227 10 11 2 0
31228 11 12 1 0
31229 12 13 2 0
31230 13 14 1 0
31231 14 15 2 0
31232 15 16 1 0
31233 16 17 3 0
31234 15 10 1 0
31235 M END
31236 $$$$
31237
31238 RDKit 2D
31239
31240 22 23 0 0 0 0 0 0 0 0999 V2000
31241 -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31242 -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31243 -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31244 -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31245 -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31246 -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31247 -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31248 -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31249 -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31250 -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31251 -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31252 -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31253 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31254 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31255 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31256 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31257 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31258 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31259 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31260 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31261 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31262 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31263 1 2 3 0
31264 2 3 1 0
31265 3 4 2 0
31266 4 5 1 0
31267 5 6 2 0
31268 6 7 1 0
31269 7 8 2 0
31270 8 9 1 0
31271 9 10 2 0
31272 9 11 2 0
31273 9 12 1 0
31274 12 13 1 0
31275 13 14 2 0
31276 13 15 1 0
31277 15 16 1 0
31278 15 17 1 0
31279 17 18 2 0
31280 18 19 1 0
31281 19 20 2 0
31282 20 21 1 0
31283 21 22 2 0
31284 8 3 1 0
31285 22 17 1 0
31286 M END
31287 $$$$
31288
31289 RDKit 2D
31290
31291 17 17 0 0 0 0 0 0 0 0999 V2000
31292 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31293 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31294 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31295 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31296 2.0224 0.8764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31297 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31298 -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31299 -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31300 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31301 -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31302 -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31303 -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31304 -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31305 -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31306 -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31307 -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31308 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31309 1 2 3 0
31310 2 3 1 0
31311 3 4 1 0
31312 4 5 2 0
31313 4 6 1 0
31314 6 7 1 0
31315 7 8 2 0
31316 7 9 2 0
31317 7 10 1 0
31318 10 11 2 0
31319 11 12 1 0
31320 12 13 2 0
31321 13 14 1 0
31322 14 15 2 0
31323 15 16 1 0
31324 16 17 3 0
31325 15 10 1 0
31326 M END
31327 $$$$
31328
31329 RDKit 2D
31330
31331 18 18 0 0 0 0 0 0 0 0999 V2000
31332 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31333 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31334 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31335 3.4309 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31336 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31337 1.7344 0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31338 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31339 -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31340 -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31341 -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31342 -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31343 -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31344 -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31345 -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31346 -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31347 -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31348 -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31349 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31350 1 2 1 0
31351 2 3 2 0
31352 2 4 1 0
31353 4 5 1 0
31354 5 6 2 0
31355 5 7 1 0
31356 7 8 1 0
31357 8 9 2 0
31358 8 10 2 0
31359 8 11 1 0
31360 11 12 2 0
31361 12 13 1 0
31362 13 14 2 0
31363 14 15 1 0
31364 15 16 2 0
31365 16 17 1 0
31366 17 18 3 0
31367 16 11 1 0
31368 M END
31369 $$$$
31370
31371 RDKit 2D
31372
31373 18 18 0 0 0 0 0 0 0 0999 V2000
31374 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31375 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31376 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31377 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31378 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31379 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31380 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31381 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31382 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31383 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31384 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31385 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31386 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31387 1.7344 -0.9236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31388 3.4309 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31389 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31390 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31391 4.2867 -1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31392 1 2 3 0
31393 2 3 1 0
31394 3 4 2 0
31395 4 5 1 0
31396 5 6 2 0
31397 6 7 1 0
31398 7 8 2 0
31399 8 9 1 0
31400 9 10 2 0
31401 9 11 2 0
31402 9 12 1 0
31403 12 13 1 0
31404 13 14 2 0
31405 13 15 1 0
31406 15 16 1 0
31407 16 17 1 0
31408 16 18 2 0
31409 8 3 1 0
31410 M END
31411 $$$$
31412
31413 RDKit 2D
31414
31415 20 20 0 0 0 0 0 0 0 0999 V2000
31416 7.7518 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31417 6.3397 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31418 5.1955 -0.6197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31419 3.7834 -0.1137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31420 3.5155 1.3622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31421 2.6391 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31422 1.2271 -0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31423 0.9592 0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31424 0.0828 -1.5476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31425 -1.3293 -1.0416 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31426 -1.8352 -2.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31427 -0.8233 0.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31428 -2.7413 -0.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31429 -3.8856 -1.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31430 -5.2977 -0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31431 -5.5655 0.4763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31432 -4.4213 1.4462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31433 -3.0092 0.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31434 -1.8650 1.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31435 -0.7207 2.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31436 1 2 1 0
31437 2 3 1 0
31438 3 4 1 0
31439 4 5 2 0
31440 4 6 1 0
31441 6 7 1 0
31442 7 8 2 0
31443 7 9 1 0
31444 9 10 1 0
31445 10 11 2 0
31446 10 12 2 0
31447 10 13 1 0
31448 13 14 2 0
31449 14 15 1 0
31450 15 16 2 0
31451 16 17 1 0
31452 17 18 2 0
31453 18 19 1 0
31454 19 20 3 0
31455 18 13 1 0
31456 M END
31457 $$$$
31458
31459 RDKit 2D
31460
31461 19 19 0 0 0 0 0 0 0 0999 V2000
31462 6.7498 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31463 5.5991 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31464 4.1904 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31465 3.9326 1.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31466 3.0397 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31467 1.6310 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31468 1.3732 0.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31469 0.4802 -1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31470 -0.9284 -1.0435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31471 -1.4439 -2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31472 -0.4128 0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31473 -2.3370 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31474 -3.4878 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31475 -4.8964 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31476 -5.1542 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31477 -4.0034 1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31478 -2.5948 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31479 -1.4440 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31480 -0.2932 2.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31481 1 2 1 0
31482 2 3 1 0
31483 3 4 2 0
31484 3 5 1 0
31485 5 6 1 0
31486 6 7 2 0
31487 6 8 1 0
31488 8 9 1 0
31489 9 10 2 0
31490 9 11 2 0
31491 9 12 1 0
31492 12 13 2 0
31493 13 14 1 0
31494 14 15 2 0
31495 15 16 1 0
31496 16 17 2 0
31497 17 18 1 0
31498 18 19 3 0
31499 17 12 1 0
31500 M END
31501 $$$$
31502
31503 RDKit 2D
31504
31505 19 19 0 0 0 0 0 0 0 0999 V2000
31506 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31507 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31508 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31509 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31510 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31511 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31512 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31513 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31514 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31515 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31516 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31517 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31518 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31519 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31520 3.0065 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31521 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31522 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31523 6.5842 -1.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31524 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31525 1 2 3 0
31526 2 3 1 0
31527 3 4 2 0
31528 4 5 1 0
31529 5 6 2 0
31530 6 7 1 0
31531 7 8 2 0
31532 8 9 1 0
31533 9 10 2 0
31534 9 11 2 0
31535 9 12 1 0
31536 12 13 1 0
31537 13 14 2 0
31538 13 15 1 0
31539 15 16 1 0
31540 16 17 1 0
31541 17 18 1 0
31542 17 19 2 0
31543 8 3 1 0
31544 M END
31545 $$$$
31546
31547 RDKit 2D
31548
31549 19 19 0 0 0 0 0 0 0 0999 V2000
31550 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31551 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31552 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31553 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31554 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31555 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31556 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31557 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31558 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31559 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31560 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31561 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31562 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31563 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31564 3.0065 0.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31565 4.0718 -0.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31566 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31567 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31568 6.5842 -1.0400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31569 1 2 3 0
31570 2 3 1 0
31571 3 4 2 0
31572 4 5 1 0
31573 5 6 2 0
31574 6 7 1 0
31575 7 8 2 0
31576 8 9 1 0
31577 9 10 2 0
31578 9 11 2 0
31579 9 12 1 0
31580 12 13 1 0
31581 13 14 2 0
31582 13 15 1 0
31583 15 16 1 0
31584 16 17 1 0
31585 17 18 2 0
31586 17 19 1 0
31587 8 3 1 0
31588 M END
31589 $$$$
31590
31591 RDKit 2D
31592
31593 21 21 0 0 0 0 0 0 0 0999 V2000
31594 -1.4325 -2.9492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31595 -2.5523 -1.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31596 -3.6721 -0.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31597 -5.0963 -1.4239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31598 -6.2161 -0.4258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31599 -5.9117 1.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31600 -4.4875 1.5137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31601 -3.3677 0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31602 -1.9435 0.9864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31603 -2.4142 2.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31604 -1.4727 -0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31605 -0.5192 1.4571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31606 0.6005 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31607 0.2961 -1.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31608 2.0248 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31609 3.1446 -0.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31610 4.5688 0.4025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31611 5.6886 -0.5955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31612 7.1128 -0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31613 8.2326 -1.1228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31614 7.4172 1.3440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31615 1 2 3 0
31616 2 3 1 0
31617 3 4 2 0
31618 4 5 1 0
31619 5 6 2 0
31620 6 7 1 0
31621 7 8 2 0
31622 8 9 1 0
31623 9 10 2 0
31624 9 11 2 0
31625 9 12 1 0
31626 12 13 1 0
31627 13 14 2 0
31628 13 15 1 0
31629 15 16 1 0
31630 16 17 1 0
31631 17 18 1 0
31632 18 19 1 0
31633 19 20 1 0
31634 19 21 2 0
31635 8 3 1 0
31636 M END
31637 $$$$
31638
31639 RDKit 2D
31640
31641 19 19 0 0 0 0 0 0 0 0999 V2000
31642 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31643 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31644 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31645 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31646 2.8449 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31647 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31648 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31649 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31650 -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31651 -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31652 -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31653 -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31654 -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31655 -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31656 -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31657 -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31658 -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31659 -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31660 -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31661 1 2 1 0
31662 2 3 1 0
31663 3 4 1 0
31664 4 5 1 0
31665 5 6 1 0
31666 6 7 2 0
31667 6 8 1 0
31668 8 9 1 0
31669 9 10 2 0
31670 9 11 2 0
31671 9 12 1 0
31672 12 13 2 0
31673 13 14 1 0
31674 14 15 2 0
31675 15 16 1 0
31676 16 17 2 0
31677 17 18 1 0
31678 18 19 3 0
31679 17 12 1 0
31680 M END
31681 $$$$
31682
31683 RDKit 2D
31684
31685 18 18 0 0 0 0 0 0 0 0999 V2000
31686 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31687 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31688 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31689 3.2896 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31690 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31691 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31692 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31693 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31694 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31695 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31696 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31697 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31698 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31699 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31700 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31701 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31702 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31703 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31704 1 2 1 0
31705 2 3 1 0
31706 3 4 1 0
31707 4 5 1 0
31708 5 6 2 0
31709 5 7 1 0
31710 7 8 1 0
31711 8 9 2 0
31712 8 10 2 0
31713 8 11 1 0
31714 11 12 2 0
31715 12 13 1 0
31716 13 14 2 0
31717 14 15 1 0
31718 15 16 2 0
31719 16 17 1 0
31720 17 18 3 0
31721 16 11 1 0
31722 M END
31723 $$$$
31724
31725 RDKit 2D
31726
31727 17 17 0 0 0 0 0 0 0 0999 V2000
31728 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31729 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31730 3.7282 -0.7675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31731 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31732 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31733 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31734 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31735 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31736 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31737 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31738 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31739 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31740 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31741 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31742 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31743 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31744 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31745 1 2 1 0
31746 2 3 1 0
31747 3 4 1 0
31748 4 5 2 0
31749 4 6 1 0
31750 6 7 1 0
31751 7 8 2 0
31752 7 9 2 0
31753 7 10 1 0
31754 10 11 2 0
31755 11 12 1 0
31756 12 13 2 0
31757 13 14 1 0
31758 14 15 2 0
31759 15 16 1 0
31760 16 17 3 0
31761 15 10 1 0
31762 M END
31763 $$$$
31764
31765 RDKit 2D
31766
31767 16 16 0 0 0 0 0 0 0 0999 V2000
31768 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31769 4.1091 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31770 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31771 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31772 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31773 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31774 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31775 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31776 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31777 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31778 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31779 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31780 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31781 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31782 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31783 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31784 1 2 1 0
31785 2 3 1 0
31786 3 4 2 0
31787 3 5 1 0
31788 5 6 1 0
31789 6 7 2 0
31790 6 8 2 0
31791 6 9 1 0
31792 9 10 2 0
31793 10 11 1 0
31794 11 12 2 0
31795 12 13 1 0
31796 13 14 2 0
31797 14 15 1 0
31798 15 16 3 0
31799 14 9 1 0
31800 M END
31801 $$$$
31802
31803 RDKit 2D
31804
31805 22 23 0 0 0 0 0 0 0 0999 V2000
31806 -0.8202 -2.6958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31807 -2.0872 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31808 -3.3543 -1.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31809 -4.6831 -1.7861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31810 -5.9502 -0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31811 -5.8885 0.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31812 -4.5597 1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31813 -3.2926 0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31814 -1.9638 1.1044 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31815 -2.6598 2.4332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31816 -1.2679 -0.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31817 -0.6350 1.8004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31818 0.6320 0.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31819 0.5703 -0.5012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31820 1.9608 1.6935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31821 3.2279 0.8907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31822 3.1662 -0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31823 4.4333 -1.4108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31824 5.7621 -0.7149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31825 7.0292 -1.5177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31826 5.8238 0.7838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31827 4.5567 1.5866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31828 1 2 3 0
31829 2 3 1 0
31830 3 4 2 0
31831 4 5 1 0
31832 5 6 2 0
31833 6 7 1 0
31834 7 8 2 0
31835 8 9 1 0
31836 9 10 2 0
31837 9 11 2 0
31838 9 12 1 0
31839 12 13 1 0
31840 13 14 2 0
31841 13 15 1 0
31842 15 16 1 0
31843 16 17 2 0
31844 17 18 1 0
31845 18 19 2 0
31846 19 20 1 0
31847 19 21 1 0
31848 21 22 2 0
31849 8 3 1 0
31850 22 16 1 0
31851 M END
31852 $$$$
31853
31854 RDKit 2D
31855
31856 16 16 0 0 0 0 0 0 0 0999 V2000
31857 0.5614 -2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31858 -0.5346 -1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31859 -1.6305 -0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31860 -3.0654 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31861 -4.1614 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31862 -3.8224 1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31863 -2.3875 1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31864 -1.2916 0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31865 0.1434 0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31866 -0.2937 2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31867 0.5804 -0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31868 1.5783 1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31869 2.6742 0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31870 2.3353 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31871 4.1091 0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31872 5.2051 -0.1969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31873 1 2 3 0
31874 2 3 1 0
31875 3 4 2 0
31876 4 5 1 0
31877 5 6 2 0
31878 6 7 1 0
31879 7 8 2 0
31880 8 9 1 0
31881 9 10 2 0
31882 9 11 2 0
31883 9 12 1 0
31884 12 13 1 0
31885 13 14 2 0
31886 13 15 1 0
31887 15 16 1 0
31888 8 3 1 0
31889 M END
31890 $$$$
31891
31892 RDKit 2D
31893
31894 15 15 0 0 0 0 0 0 0 0999 V2000
31895 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31896 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31897 2.6590 1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31898 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31899 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31900 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31901 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31902 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31903 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31904 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31905 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31906 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31907 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31908 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31909 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31910 1 2 1 0
31911 2 3 2 0
31912 2 4 1 0
31913 4 5 1 0
31914 5 6 2 0
31915 5 7 2 0
31916 5 8 1 0
31917 8 9 2 0
31918 9 10 1 0
31919 10 11 2 0
31920 11 12 1 0
31921 12 13 2 0
31922 13 14 1 0
31923 14 15 3 0
31924 13 8 1 0
31925 M END
31926 $$$$
31927
31928 RDKit 2D
31929
31930 16 16 0 0 0 0 0 0 0 0999 V2000
31931 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31932 4.1091 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31933 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31934 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31935 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31936 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31937 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31938 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31939 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31940 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31941 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31942 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31943 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31944 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31945 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31946 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31947 1 2 2 0
31948 2 3 1 0
31949 3 4 2 0
31950 3 5 1 0
31951 5 6 1 0
31952 6 7 2 0
31953 6 8 2 0
31954 6 9 1 0
31955 9 10 2 0
31956 10 11 1 0
31957 11 12 2 0
31958 12 13 1 0
31959 13 14 2 0
31960 14 15 1 0
31961 15 16 3 0
31962 14 9 1 0
31963 M END
31964 $$$$
31965
31966 RDKit 2D
31967
31968 22 23 0 0 0 0 0 0 0 0999 V2000
31969 -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31970 -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31971 -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31972 -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31973 -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31974 -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31975 -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31976 -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31977 -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
31978 -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31979 -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31980 -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31981 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31982 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
31983 1.9447 0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31984 2.9716 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31985 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31986 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31987 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31988 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31989 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31990 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31991 1 2 3 0
31992 2 3 1 0
31993 3 4 2 0
31994 4 5 1 0
31995 5 6 2 0
31996 6 7 1 0
31997 7 8 2 0
31998 8 9 1 0
31999 9 10 2 0
32000 9 11 2 0
32001 9 12 1 0
32002 12 13 1 0
32003 13 14 2 0
32004 13 15 1 0
32005 15 16 2 0
32006 16 17 1 0
32007 17 18 2 0
32008 18 19 1 0
32009 19 20 2 0
32010 20 21 1 0
32011 21 22 2 0
32012 8 3 1 0
32013 22 17 1 0
32014 M END
32015 $$$$
32016
32017 RDKit 2D
32018
32019 19 19 0 0 0 0 0 0 0 0999 V2000
32020 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32021 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32022 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32023 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32024 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32025 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32026 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32027 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32028 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32029 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32030 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32031 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32032 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32033 1.6963 -0.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32034 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32035 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32036 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32037 2.9692 -1.2064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32038 5.5658 -1.2942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32039 1 2 3 0
32040 2 3 1 0
32041 3 4 2 0
32042 4 5 1 0
32043 5 6 2 0
32044 6 7 1 0
32045 7 8 2 0
32046 8 9 1 0
32047 9 10 2 0
32048 9 11 2 0
32049 9 12 1 0
32050 12 13 1 0
32051 13 14 2 0
32052 13 15 1 0
32053 15 16 2 0
32054 16 17 1 0
32055 17 18 2 0
32056 17 19 1 0
32057 8 3 1 0
32058 M END
32059 $$$$
32060
32061 RDKit 2D
32062
32063 19 20 0 0 0 0 0 0 0 0999 V2000
32064 -6.1319 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32065 -4.6345 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32066 -4.4608 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32067 -4.2881 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32068 -3.1973 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32069 -1.7379 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32070 -1.3081 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32071 -0.7082 -1.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32072 0.7513 -0.9067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32073 1.0977 -2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32074 0.4049 0.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32075 2.2107 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32076 3.2404 -1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32077 4.6999 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32078 5.1296 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32079 4.0999 1.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32080 2.6405 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32081 1.6108 1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32082 0.5811 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32083 1 2 1 0
32084 2 3 1 0
32085 2 4 1 0
32086 4 5 1 0
32087 5 6 1 1
32088 6 7 2 0
32089 6 8 1 0
32090 8 9 1 0
32091 9 10 2 0
32092 9 11 2 0
32093 9 12 1 0
32094 12 13 2 0
32095 13 14 1 0
32096 14 15 2 0
32097 15 16 1 0
32098 16 17 2 0
32099 17 18 1 0
32100 18 19 3 0
32101 5 2 1 0
32102 17 12 1 0
32103 M END
32104 $$$$
32105
32106 RDKit 2D
32107
32108 19 20 0 0 0 0 0 0 0 0999 V2000
32109 -6.1319 -0.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32110 -4.6345 -0.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32111 -4.4608 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32112 -4.2881 -1.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32113 -3.1973 -0.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32114 -1.7379 -0.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32115 -1.3081 1.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32116 -0.7082 -1.2531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32117 0.7513 -0.9067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32118 1.0977 -2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32119 0.4049 0.5528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32120 2.2107 -0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32121 3.2404 -1.6510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32122 4.6999 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32123 5.1296 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32124 4.0999 1.2232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32125 2.6405 0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32126 1.6108 1.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32127 0.5811 3.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32128 1 2 1 0
32129 2 3 1 0
32130 2 4 1 0
32131 4 5 1 0
32132 5 6 1 6
32133 6 7 2 0
32134 6 8 1 0
32135 8 9 1 0
32136 9 10 2 0
32137 9 11 2 0
32138 9 12 1 0
32139 12 13 2 0
32140 13 14 1 0
32141 14 15 2 0
32142 15 16 1 0
32143 16 17 2 0
32144 17 18 1 0
32145 18 19 3 0
32146 5 2 1 0
32147 17 12 1 0
32148 M END
32149 $$$$
32150
32151 RDKit 2D
32152
32153 19 20 0 0 0 0 0 0 0 0999 V2000
32154 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32155 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32156 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32157 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32158 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32159 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32160 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32161 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32162 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32163 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32164 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32165 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32166 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32167 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32168 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32169 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32170 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32171 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32172 4.2897 -1.0165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32173 1 2 3 0
32174 2 3 1 0
32175 3 4 2 0
32176 4 5 1 0
32177 5 6 2 0
32178 6 7 1 0
32179 7 8 2 0
32180 8 9 1 0
32181 9 10 2 0
32182 9 11 2 0
32183 9 12 1 0
32184 12 13 1 0
32185 13 14 2 0
32186 15 13 1 6
32187 15 16 1 0
32188 16 17 1 0
32189 17 18 1 0
32190 18 19 1 0
32191 8 3 1 0
32192 19 15 1 0
32193 M END
32194 $$$$
32195
32196 RDKit 2D
32197
32198 20 21 0 0 0 0 0 0 0 0999 V2000
32199 -1.0104 -3.2717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32200 -1.8587 -2.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32201 -2.7070 -0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32202 -4.2025 -0.9137 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32203 -5.0508 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32204 -4.4036 1.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32205 -2.9081 1.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32206 -2.0598 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32207 -0.5643 0.6717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32208 -0.6804 2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32209 -0.4482 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32210 0.9312 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32211 1.7795 -0.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32212 1.1323 -1.8024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32213 3.2750 -0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32214 3.4204 1.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32215 2.2001 2.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32216 4.7860 1.7804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32217 4.7200 -0.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32218 3.6490 -1.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32219 1 2 3 0
32220 2 3 1 0
32221 3 4 2 0
32222 4 5 1 0
32223 5 6 2 0
32224 6 7 1 0
32225 7 8 2 0
32226 8 9 1 0
32227 9 10 2 0
32228 9 11 2 0
32229 9 12 1 0
32230 12 13 1 0
32231 13 14 2 0
32232 13 15 1 0
32233 15 16 1 0
32234 16 17 2 0
32235 16 18 1 0
32236 15 19 1 0
32237 19 20 1 0
32238 8 3 1 0
32239 20 15 1 0
32240 M END
32241 $$$$
32242
32243 RDKit 2D
32244
32245 21 22 0 0 0 0 0 0 0 0999 V2000
32246 -1.0382 -3.2631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32247 -1.9411 -2.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32248 -2.8440 -0.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32249 -4.3328 -1.0505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32250 -5.2357 0.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32251 -4.6498 1.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32252 -3.1610 1.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32253 -2.2581 0.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32254 -0.7693 0.6964 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32255 -0.9523 2.1852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32256 -0.5863 -0.7924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32257 0.7195 0.8794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32258 1.6224 -0.3184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32259 1.0365 -1.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32260 3.1112 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32261 2.9282 1.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32262 4.1260 2.2563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32263 1.5473 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32264 3.2942 -1.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32265 4.7830 -1.4412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32266 4.6000 0.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32267 1 2 3 0
32268 2 3 1 0
32269 3 4 2 0
32270 4 5 1 0
32271 5 6 2 0
32272 6 7 1 0
32273 7 8 2 0
32274 8 9 1 0
32275 9 10 2 0
32276 9 11 2 0
32277 9 12 1 0
32278 12 13 1 0
32279 13 14 2 0
32280 13 15 1 0
32281 15 16 1 0
32282 16 17 1 0
32283 16 18 2 0
32284 15 19 1 0
32285 19 20 1 0
32286 20 21 1 0
32287 8 3 1 0
32288 21 15 1 0
32289 M END
32290 $$$$
32291
32292 RDKit 2D
32293
32294 23 24 0 0 0 0 0 0 0 0999 V2000
32295 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32296 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32297 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32298 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32299 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32300 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32301 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32302 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32303 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32304 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32305 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32306 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32307 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32308 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32309 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32310 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32311 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32312 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32313 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32314 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32315 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32316 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32317 3.2224 3.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32318 1 2 3 0
32319 2 3 1 0
32320 3 4 2 0
32321 4 5 1 0
32322 5 6 2 0
32323 6 7 1 0
32324 7 8 2 0
32325 8 9 1 0
32326 9 10 2 0
32327 9 11 2 0
32328 9 12 1 0
32329 12 13 1 0
32330 13 14 2 0
32331 13 15 1 0
32332 15 16 2 0
32333 16 17 1 0
32334 17 18 2 0
32335 18 19 1 0
32336 19 20 2 0
32337 20 21 1 0
32338 21 22 2 0
32339 21 23 1 0
32340 8 3 1 0
32341 20 15 1 0
32342 M END
32343 $$$$
32344
32345 RDKit 2D
32346
32347 21 22 0 0 0 0 0 0 0 0999 V2000
32348 -3.7069 -2.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32349 -4.0265 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32350 -5.4556 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32351 -5.7752 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32352 -4.6658 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32353 -3.2368 1.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32354 -2.9171 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32355 -1.4881 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32356 -1.1685 -1.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32357 -0.3787 0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32358 1.0503 0.1194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32359 0.5943 -1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32360 1.5063 1.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32361 2.4793 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32362 2.7989 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32363 4.2279 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32364 5.3373 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32365 5.0177 0.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32366 3.5887 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32367 3.2691 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32368 2.9494 3.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32369 1 2 1 0
32370 2 3 2 0
32371 3 4 1 0
32372 4 5 2 0
32373 5 6 1 0
32374 6 7 2 0
32375 7 8 1 0
32376 8 9 2 0
32377 8 10 1 0
32378 10 11 1 0
32379 11 12 2 0
32380 11 13 2 0
32381 11 14 1 0
32382 14 15 2 0
32383 15 16 1 0
32384 16 17 2 0
32385 17 18 1 0
32386 18 19 2 0
32387 19 20 1 0
32388 20 21 3 0
32389 7 2 1 0
32390 19 14 1 0
32391 M END
32392 $$$$
32393
32394 RDKit 2D
32395
32396 23 24 0 0 0 0 0 0 0 0999 V2000
32397 -2.5858 -4.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32398 -3.3132 -2.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32399 -2.5408 -1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32400 -3.2682 -0.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32401 -4.7680 -0.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32402 -5.4954 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32403 -4.7230 2.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32404 -3.2232 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32405 -2.4958 0.8906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32406 -0.9960 0.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32407 -0.2237 2.1504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32408 -0.2687 -0.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32409 1.2311 -0.4732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32410 1.2571 1.0265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32411 1.2051 -1.9730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32412 2.7309 -0.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32413 3.4583 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32414 4.9581 -1.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32415 5.7304 -0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32416 5.0031 0.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32417 3.5033 0.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32418 2.7759 2.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32419 2.0485 3.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32420 1 2 1 0
32421 2 3 1 0
32422 3 4 1 0
32423 4 5 2 0
32424 5 6 1 0
32425 6 7 2 0
32426 7 8 1 0
32427 8 9 2 0
32428 9 10 1 0
32429 10 11 2 0
32430 10 12 1 0
32431 12 13 1 0
32432 13 14 2 0
32433 13 15 2 0
32434 13 16 1 0
32435 16 17 2 0
32436 17 18 1 0
32437 18 19 2 0
32438 19 20 1 0
32439 20 21 2 0
32440 21 22 1 0
32441 22 23 3 0
32442 9 4 1 0
32443 21 16 1 0
32444 M END
32445 $$$$
32446
32447 RDKit 2D
32448
32449 21 22 0 0 0 0 0 0 0 0999 V2000
32450 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32451 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32452 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32453 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32454 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32455 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32456 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32457 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32458 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32459 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32460 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32461 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32462 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32463 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32464 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32465 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32466 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32467 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32468 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32469 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32470 2.5597 2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32471 1 2 3 0
32472 2 3 1 0
32473 3 4 2 0
32474 4 5 1 0
32475 5 6 2 0
32476 6 7 1 0
32477 7 8 2 0
32478 8 9 1 0
32479 9 10 2 0
32480 9 11 2 0
32481 9 12 1 0
32482 12 13 1 0
32483 13 14 2 0
32484 13 15 1 0
32485 15 16 2 0
32486 16 17 1 0
32487 17 18 2 0
32488 18 19 1 0
32489 19 20 2 0
32490 20 21 1 0
32491 8 3 1 0
32492 20 15 1 0
32493 M END
32494 $$$$
32495
32496 RDKit 2D
32497
32498 22 23 0 0 0 0 0 0 0 0999 V2000
32499 -1.7478 -3.2491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32500 -2.6166 -2.0263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32501 -3.4854 -0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32502 -4.9787 -0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32503 -5.8475 0.2783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32504 -5.2229 1.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32505 -3.7296 1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32506 -2.8608 0.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32507 -1.3674 0.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32508 -1.5084 2.1946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32509 -1.2264 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32510 0.1259 0.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32511 0.9947 -0.3806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32512 0.3701 -1.7443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32513 2.4881 -0.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32514 3.3569 -1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32515 4.8502 -1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32516 5.4748 0.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32517 6.9682 0.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32518 4.6060 1.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32519 3.1127 1.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32520 2.2439 2.3470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32521 1 2 3 0
32522 2 3 1 0
32523 3 4 2 0
32524 4 5 1 0
32525 5 6 2 0
32526 6 7 1 0
32527 7 8 2 0
32528 8 9 1 0
32529 9 10 2 0
32530 9 11 2 0
32531 9 12 1 0
32532 12 13 1 0
32533 13 14 2 0
32534 13 15 1 0
32535 15 16 2 0
32536 16 17 1 0
32537 17 18 2 0
32538 18 19 1 0
32539 18 20 1 0
32540 20 21 2 0
32541 21 22 1 0
32542 8 3 1 0
32543 21 15 1 0
32544 M END
32545 $$$$
32546
32547 RDKit 2D
32548
32549 23 24 0 0 0 0 0 0 0 0999 V2000
32550 -2.0698 -3.1882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32551 -2.9603 -1.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32552 -3.8507 -0.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32553 -5.3413 -0.9415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32554 -6.2317 0.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32555 -5.6316 1.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32556 -4.1409 1.8079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32557 -3.2505 0.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32558 -1.7599 0.7683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32559 -1.9275 2.2590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32560 -1.5923 -0.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32561 -0.2693 0.9359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32562 0.6211 -0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32563 0.0210 -1.6459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32564 2.1118 -0.1036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32565 3.0022 -1.3107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32566 4.4928 -1.1431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32567 5.3832 -2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32568 5.0930 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32569 6.5836 0.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32570 4.2025 1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32571 4.8027 2.8134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32572 2.7119 1.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32573 1 2 3 0
32574 2 3 1 0
32575 3 4 2 0
32576 4 5 1 0
32577 5 6 2 0
32578 6 7 1 0
32579 7 8 2 0
32580 8 9 1 0
32581 9 10 2 0
32582 9 11 2 0
32583 9 12 1 0
32584 12 13 1 0
32585 13 14 2 0
32586 13 15 1 0
32587 15 16 2 0
32588 16 17 1 0
32589 17 18 1 0
32590 17 19 2 0
32591 19 20 1 0
32592 19 21 1 0
32593 21 22 1 0
32594 21 23 2 0
32595 8 3 1 0
32596 23 15 1 0
32597 M END
32598 $$$$
32599
32600 RDKit 2D
32601
32602 21 22 0 0 0 0 0 0 0 0999 V2000
32603 -5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32604 -4.8344 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32605 -5.6626 0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32606 -4.9935 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32607 -3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32608 -2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32609 -1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32610 -0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32611 -0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32612 1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32613 1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32614 1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32615 2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32616 3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32617 4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32618 5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32619 4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32620 3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32621 2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32622 1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32623 -3.3372 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32624 1 2 1 0
32625 2 3 2 0
32626 3 4 1 0
32627 4 5 2 0
32628 5 6 1 0
32629 6 7 1 0
32630 7 8 2 0
32631 7 9 1 0
32632 9 10 1 0
32633 10 11 2 0
32634 10 12 2 0
32635 10 13 1 0
32636 13 14 2 0
32637 14 15 1 0
32638 15 16 2 0
32639 16 17 1 0
32640 17 18 2 0
32641 18 19 1 0
32642 19 20 3 0
32643 6 21 2 0
32644 21 2 1 0
32645 18 13 1 0
32646 M END
32647 $$$$
32648
32649 RDKit 2D
32650
32651 22 23 0 0 0 0 0 0 0 0999 V2000
32652 -2.1925 -3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32653 -2.9382 -1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32654 -3.6838 -0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32655 -5.1838 -0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32656 -5.9294 0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32657 -5.1750 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32658 -3.6750 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32659 -2.9294 0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32660 -1.4294 0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32661 -1.4244 2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32662 -1.4345 -0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32663 0.0706 0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32664 0.8162 -0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32665 0.0618 -1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32666 2.3162 -0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32667 3.0618 -1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32668 4.5618 -1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32669 5.3162 -0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32670 4.5705 0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32671 5.3249 1.9897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32672 6.8249 1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32673 3.0706 0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32674 1 2 3 0
32675 2 3 1 0
32676 3 4 2 0
32677 4 5 1 0
32678 5 6 2 0
32679 6 7 1 0
32680 7 8 2 0
32681 8 9 1 0
32682 9 10 2 0
32683 9 11 2 0
32684 9 12 1 0
32685 12 13 1 0
32686 13 14 2 0
32687 13 15 1 0
32688 15 16 2 0
32689 16 17 1 0
32690 17 18 2 0
32691 18 19 1 0
32692 19 20 1 0
32693 20 21 2 0
32694 19 22 2 0
32695 8 3 1 0
32696 22 15 1 0
32697 M END
32698 $$$$
32699
32700 RDKit 2D
32701
32702 22 23 0 0 0 0 0 0 0 0999 V2000
32703 -6.8249 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32704 -5.3249 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32705 -4.5705 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32706 -5.3162 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32707 -4.5618 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32708 -3.0618 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32709 -2.3162 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32710 -0.8162 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32711 -0.0618 1.8897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32712 -0.0706 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32713 1.4294 -0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32714 1.4345 0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32715 1.4244 -2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32716 2.9294 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32717 3.6750 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32718 5.1750 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32719 5.9294 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32720 5.1838 0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32721 3.6838 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32722 2.9382 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32723 2.1925 3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32724 -3.0706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32725 1 2 1 0
32726 2 3 1 0
32727 3 4 2 0
32728 4 5 1 0
32729 5 6 2 0
32730 6 7 1 0
32731 7 8 1 0
32732 8 9 2 0
32733 8 10 1 0
32734 10 11 1 0
32735 11 12 2 0
32736 11 13 2 0
32737 11 14 1 0
32738 14 15 2 0
32739 15 16 1 0
32740 16 17 2 0
32741 17 18 1 0
32742 18 19 2 0
32743 19 20 1 0
32744 20 21 3 0
32745 7 22 2 0
32746 22 3 1 0
32747 19 14 1 0
32748 M END
32749 $$$$
32750
32751 RDKit 2D
32752
32753 21 22 0 0 0 0 0 0 0 0999 V2000
32754 -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32755 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32756 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32757 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32758 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32759 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32760 -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32761 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32762 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32763 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32764 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32765 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32766 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32767 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32768 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32769 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32770 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32771 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32772 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32773 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32774 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32775 1 2 1 0
32776 2 3 2 0
32777 3 4 1 0
32778 4 5 2 0
32779 5 6 1 0
32780 6 7 2 0
32781 6 8 1 0
32782 8 9 1 0
32783 9 10 2 0
32784 9 11 2 0
32785 9 12 1 0
32786 12 13 2 0
32787 13 14 1 0
32788 14 15 2 0
32789 15 16 1 0
32790 16 17 2 0
32791 17 18 1 0
32792 18 19 3 0
32793 5 20 1 0
32794 20 21 2 0
32795 21 2 1 0
32796 17 12 1 0
32797 M END
32798 $$$$
32799
32800 RDKit 2D
32801
32802 23 24 0 0 0 0 0 0 0 0999 V2000
32803 -8.7059 0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32804 -7.2213 0.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32805 -6.2936 -0.6793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32806 -4.8089 -0.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32807 -4.2520 0.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32808 -2.7674 1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32809 -1.8396 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32810 -0.3550 0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32811 0.2019 1.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32812 0.5727 -1.0016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32813 2.0574 -0.7876 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32814 1.8433 0.6971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32815 2.2715 -2.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32816 3.5420 -0.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32817 4.4697 -1.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32818 5.9544 -1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32819 6.5113 -0.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32820 5.5836 1.0334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32821 4.0989 0.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32822 3.1712 1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32823 2.2435 3.1767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32824 -2.3966 -1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32825 -3.8812 -1.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32826 1 2 1 0
32827 2 3 1 0
32828 3 4 1 0
32829 4 5 2 0
32830 5 6 1 0
32831 6 7 2 0
32832 7 8 1 0
32833 8 9 2 0
32834 8 10 1 0
32835 10 11 1 0
32836 11 12 2 0
32837 11 13 2 0
32838 11 14 1 0
32839 14 15 2 0
32840 15 16 1 0
32841 16 17 2 0
32842 17 18 1 0
32843 18 19 2 0
32844 19 20 1 0
32845 20 21 3 0
32846 7 22 1 0
32847 22 23 2 0
32848 23 4 1 0
32849 19 14 1 0
32850 M END
32851 $$$$
32852
32853 RDKit 2D
32854
32855 22 23 0 0 0 0 0 0 0 0999 V2000
32856 -7.6124 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32857 -6.6947 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32858 -5.2083 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32859 -4.6397 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32860 -3.1533 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32861 -2.2355 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32862 -0.7491 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32863 -0.1805 1.5844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32864 0.1687 -0.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32865 1.6551 -0.7885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32866 1.4535 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32867 1.8567 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32868 3.1415 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32869 4.0592 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32870 5.5456 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32871 6.1143 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32872 5.1965 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32873 3.7101 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32874 2.7923 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32875 1.8745 3.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32876 -2.8041 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32877 -4.2905 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32878 1 2 1 0
32879 2 3 1 0
32880 3 4 2 0
32881 4 5 1 0
32882 5 6 2 0
32883 6 7 1 0
32884 7 8 2 0
32885 7 9 1 0
32886 9 10 1 0
32887 10 11 2 0
32888 10 12 2 0
32889 10 13 1 0
32890 13 14 2 0
32891 14 15 1 0
32892 15 16 2 0
32893 16 17 1 0
32894 17 18 2 0
32895 18 19 1 0
32896 19 20 3 0
32897 6 21 1 0
32898 21 22 2 0
32899 22 3 1 0
32900 18 13 1 0
32901 M END
32902 $$$$
32903
32904 RDKit 2D
32905
32906 21 22 0 0 0 0 0 0 0 0999 V2000
32907 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32908 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32909 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32910 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32911 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32912 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32913 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32914 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32915 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32916 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32917 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32918 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32919 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32920 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32921 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32922 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32923 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32924 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32925 7.0667 0.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32926 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32927 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32928 1 2 3 0
32929 2 3 1 0
32930 3 4 2 0
32931 4 5 1 0
32932 5 6 2 0
32933 6 7 1 0
32934 7 8 2 0
32935 8 9 1 0
32936 9 10 2 0
32937 9 11 2 0
32938 9 12 1 0
32939 12 13 1 0
32940 13 14 2 0
32941 13 15 1 0
32942 15 16 2 0
32943 16 17 1 0
32944 17 18 2 0
32945 18 19 1 0
32946 18 20 1 0
32947 20 21 2 0
32948 8 3 1 0
32949 21 15 1 0
32950 M END
32951 $$$$
32952
32953 RDKit 2D
32954
32955 20 21 0 0 0 0 0 0 0 0999 V2000
32956 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32957 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32958 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32959 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32960 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32961 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32962 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32963 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32964 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
32965 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32966 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32967 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32968 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32969 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
32970 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32971 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32972 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32973 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32974 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32975 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32976 1 2 3 0
32977 2 3 1 0
32978 3 4 2 0
32979 4 5 1 0
32980 5 6 2 0
32981 6 7 1 0
32982 7 8 2 0
32983 8 9 1 0
32984 9 10 2 0
32985 9 11 2 0
32986 9 12 1 0
32987 12 13 1 0
32988 13 14 2 0
32989 13 15 1 0
32990 15 16 2 0
32991 16 17 1 0
32992 17 18 2 0
32993 18 19 1 0
32994 19 20 2 0
32995 8 3 1 0
32996 20 15 1 0
32997 M END
32998 $$$$
32999
33000 RDKit 2D
33001
33002 20 21 0 0 0 0 0 0 0 0999 V2000
33003 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33004 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33005 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33006 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33007 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33008 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33009 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33010 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33011 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33012 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33013 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33014 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33015 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33016 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33017 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33018 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33019 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33020 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33021 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33022 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33023 1 2 3 0
33024 2 3 1 0
33025 3 4 2 0
33026 4 5 1 0
33027 5 6 2 0
33028 6 7 1 0
33029 7 8 2 0
33030 8 9 1 0
33031 9 10 2 0
33032 9 11 2 0
33033 9 12 1 0
33034 12 13 1 0
33035 13 14 2 0
33036 13 15 1 0
33037 15 16 2 0
33038 16 17 1 0
33039 17 18 2 0
33040 18 19 1 0
33041 19 20 2 0
33042 8 3 1 0
33043 20 15 1 0
33044 M END
33045 $$$$
33046
33047 RDKit 2D
33048
33049 21 22 0 0 0 0 0 0 0 0999 V2000
33050 -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33051 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33052 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33053 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33054 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33055 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33056 -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33057 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33058 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33059 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33060 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33061 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33062 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33063 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33064 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33065 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33066 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33067 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33068 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33069 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33070 -4.6812 -1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33071 1 2 1 0
33072 2 3 2 0
33073 3 4 1 0
33074 4 5 2 0
33075 5 6 1 0
33076 6 7 2 0
33077 6 8 1 0
33078 8 9 1 0
33079 9 10 2 0
33080 9 11 2 0
33081 9 12 1 0
33082 12 13 2 0
33083 13 14 1 0
33084 14 15 2 0
33085 15 16 1 0
33086 16 17 2 0
33087 17 18 1 0
33088 18 19 3 0
33089 5 20 1 0
33090 20 21 2 0
33091 21 2 1 0
33092 17 12 1 0
33093 M END
33094 $$$$
33095
33096 RDKit 2D
33097
33098 23 24 0 0 0 0 0 0 0 0999 V2000
33099 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33100 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33101 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33102 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33103 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33104 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33105 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33106 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33107 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33108 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33109 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33110 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33111 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33112 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33113 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33114 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33115 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33116 5.5968 -0.5542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33117 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33118 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33119 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33120 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33121 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33122 1 2 3 0
33123 2 3 1 0
33124 3 4 2 0
33125 4 5 1 0
33126 5 6 2 0
33127 6 7 1 0
33128 7 8 2 0
33129 8 9 1 0
33130 9 10 2 0
33131 9 11 2 0
33132 9 12 1 0
33133 12 13 1 0
33134 13 14 2 0
33135 13 15 1 0
33136 15 16 2 0
33137 16 17 1 0
33138 17 18 2 0
33139 18 19 1 0
33140 19 20 2 0
33141 20 21 1 0
33142 21 22 1 0
33143 21 23 2 0
33144 8 3 1 0
33145 20 15 1 0
33146 M END
33147 $$$$
33148
33149 RDKit 2D
33150
33151 23 24 0 0 0 0 0 0 0 0999 V2000
33152 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33153 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33154 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33155 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33156 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33157 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33158 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33159 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33160 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33161 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33162 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33163 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33164 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33165 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33166 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33167 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33168 4.8891 -1.8767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33169 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33170 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33171 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33172 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33173 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33174 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33175 1 2 3 0
33176 2 3 1 0
33177 3 4 2 0
33178 4 5 1 0
33179 5 6 2 0
33180 6 7 1 0
33181 7 8 2 0
33182 8 9 1 0
33183 9 10 2 0
33184 9 11 2 0
33185 9 12 1 0
33186 12 13 1 0
33187 13 14 2 0
33188 13 15 1 0
33189 15 16 2 0
33190 16 17 1 0
33191 17 18 2 0
33192 18 19 1 0
33193 19 20 2 0
33194 20 21 1 0
33195 21 22 1 0
33196 21 23 2 0
33197 8 3 1 0
33198 20 15 1 0
33199 M END
33200 $$$$
33201
33202 RDKit 2D
33203
33204 20 21 0 0 0 0 0 0 0 0999 V2000
33205 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33206 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33207 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33208 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33209 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33210 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33211 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33212 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33213 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33214 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33215 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33216 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33217 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33218 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33219 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33220 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33221 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33222 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33223 5.0081 1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33224 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33225 1 2 3 0
33226 2 3 1 0
33227 3 4 2 0
33228 4 5 1 0
33229 5 6 2 0
33230 6 7 1 0
33231 7 8 2 0
33232 8 9 1 0
33233 9 10 2 0
33234 9 11 2 0
33235 9 12 1 0
33236 12 13 1 0
33237 13 14 2 0
33238 13 15 1 0
33239 15 16 2 0
33240 16 17 1 0
33241 17 18 2 0
33242 18 19 1 0
33243 19 20 2 0
33244 8 3 1 0
33245 20 15 1 0
33246 M END
33247 $$$$
33248
33249 RDKit 2D
33250
33251 23 24 0 0 0 0 0 0 0 0999 V2000
33252 -2.5634 -3.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33253 -3.2394 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33254 -3.9155 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33255 -5.4131 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33256 -6.0892 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33257 -5.2676 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33258 -3.7699 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33259 -3.0939 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33260 -1.5962 0.6552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33261 -1.5122 2.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33262 -1.6803 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33263 -0.0986 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33264 0.5775 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33265 -0.2441 -2.0228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33266 2.0751 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33267 2.7512 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33268 4.2488 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33269 5.0704 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33270 4.3943 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33271 5.2159 1.5741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33272 6.7136 1.4901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33273 4.5399 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33274 2.8967 0.4032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33275 1 2 3 0
33276 2 3 1 0
33277 3 4 2 0
33278 4 5 1 0
33279 5 6 2 0
33280 6 7 1 0
33281 7 8 2 0
33282 8 9 1 0
33283 9 10 2 0
33284 9 11 2 0
33285 9 12 1 0
33286 12 13 1 0
33287 13 14 2 0
33288 13 15 1 0
33289 15 16 2 0
33290 16 17 1 0
33291 17 18 2 0
33292 18 19 1 0
33293 19 20 1 0
33294 20 21 1 0
33295 20 22 2 0
33296 19 23 2 0
33297 8 3 1 0
33298 23 15 1 0
33299 M END
33300 $$$$
33301
33302 RDKit 2D
33303
33304 21 22 0 0 0 0 0 0 0 0999 V2000
33305 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33306 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33307 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33308 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33309 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33310 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33311 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33312 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33313 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33314 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33315 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33316 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33317 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33318 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33319 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33320 3.6985 -1.4286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33321 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33322 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33323 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33324 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33325 2.5597 2.3732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33326 1 2 3 0
33327 2 3 1 0
33328 3 4 2 0
33329 4 5 1 0
33330 5 6 2 0
33331 6 7 1 0
33332 7 8 2 0
33333 8 9 1 0
33334 9 10 2 0
33335 9 11 2 0
33336 9 12 1 0
33337 12 13 1 0
33338 13 14 2 0
33339 13 15 1 0
33340 15 16 2 0
33341 16 17 1 0
33342 17 18 2 0
33343 18 19 1 0
33344 19 20 2 0
33345 20 21 1 0
33346 8 3 1 0
33347 20 15 1 0
33348 M END
33349 $$$$
33350
33351 RDKit 2D
33352
33353 20 21 0 0 0 0 0 0 0 0999 V2000
33354 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33355 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33356 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33357 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33358 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33359 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33360 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33361 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33362 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33363 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33364 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33365 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33366 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33367 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33368 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33369 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33370 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33371 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33372 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33373 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33374 1 2 3 0
33375 2 3 1 0
33376 3 4 2 0
33377 4 5 1 0
33378 5 6 2 0
33379 6 7 1 0
33380 7 8 2 0
33381 8 9 1 0
33382 9 10 2 0
33383 9 11 2 0
33384 9 12 1 0
33385 12 13 1 0
33386 13 14 2 0
33387 13 15 1 0
33388 15 16 2 0
33389 16 17 1 0
33390 17 18 2 0
33391 18 19 1 0
33392 19 20 2 0
33393 8 3 1 0
33394 20 15 1 0
33395 M END
33396 $$$$
33397
33398 RDKit 2D
33399
33400 23 24 0 0 0 0 0 0 0 0999 V2000
33401 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33402 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33403 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33404 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33405 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33406 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33407 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33408 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33409 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33410 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33411 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33412 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33413 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33414 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33415 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33416 3.3899 -1.9251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33417 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33418 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33419 4.8054 0.7200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33420 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33421 2.5147 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33422 3.2224 3.2684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33423 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33424 1 2 3 0
33425 2 3 1 0
33426 3 4 2 0
33427 4 5 1 0
33428 5 6 2 0
33429 6 7 1 0
33430 7 8 2 0
33431 8 9 1 0
33432 9 10 2 0
33433 9 11 2 0
33434 9 12 1 0
33435 12 13 1 0
33436 13 14 2 0
33437 13 15 1 0
33438 15 16 2 0
33439 16 17 1 0
33440 17 18 2 0
33441 18 19 1 0
33442 19 20 2 0
33443 20 21 1 0
33444 21 22 1 0
33445 21 23 2 0
33446 8 3 1 0
33447 20 15 1 0
33448 M END
33449 $$$$
33450
33451 RDKit 2D
33452
33453 20 21 0 0 0 0 0 0 0 0999 V2000
33454 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33455 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33456 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33457 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33458 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33459 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33460 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33461 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33462 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33463 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33464 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33465 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33466 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33467 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33468 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33469 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33470 5.3536 -0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33471 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33472 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33473 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33474 1 2 3 0
33475 2 3 1 0
33476 3 4 2 0
33477 4 5 1 0
33478 5 6 2 0
33479 6 7 1 0
33480 7 8 2 0
33481 8 9 1 0
33482 9 10 2 0
33483 9 11 2 0
33484 9 12 1 0
33485 12 13 1 0
33486 13 14 2 0
33487 13 15 1 0
33488 15 16 2 0
33489 16 17 1 0
33490 17 18 2 0
33491 18 19 1 0
33492 19 20 2 0
33493 8 3 1 0
33494 20 15 1 0
33495 M END
33496 $$$$
33497
33498 RDKit 2D
33499
33500 20 21 0 0 0 0 0 0 0 0999 V2000
33501 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33502 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33503 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33504 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33505 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33506 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33507 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33508 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33509 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33510 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33511 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33512 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33513 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33514 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33515 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33516 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33517 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33518 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33519 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33520 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33521 1 2 3 0
33522 2 3 1 0
33523 3 4 2 0
33524 4 5 1 0
33525 5 6 2 0
33526 6 7 1 0
33527 7 8 2 0
33528 8 9 1 0
33529 9 10 2 0
33530 9 11 2 0
33531 9 12 1 0
33532 12 13 1 0
33533 13 14 2 0
33534 13 15 1 0
33535 15 16 1 0
33536 16 17 1 0
33537 17 18 1 0
33538 18 19 1 0
33539 19 20 1 0
33540 8 3 1 0
33541 20 15 1 0
33542 M END
33543 $$$$
33544
33545 RDKit 2D
33546
33547 17 18 0 0 0 0 0 0 0 0999 V2000
33548 -0.1319 -3.1290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33549 -1.0995 -1.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33550 -2.0670 -0.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33551 -3.5435 -1.1014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33552 -4.5110 0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33553 -4.0021 1.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33554 -2.5257 1.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33555 -1.5581 0.5745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33556 -0.0817 0.8393 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33557 -0.3465 2.3158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33558 0.1831 -0.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33559 1.3947 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33560 2.3623 -0.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33561 1.8534 -1.4531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33562 3.8387 0.2227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33563 4.9850 1.1903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33564 5.2498 -0.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33565 1 2 3 0
33566 2 3 1 0
33567 3 4 2 0
33568 4 5 1 0
33569 5 6 2 0
33570 6 7 1 0
33571 7 8 2 0
33572 8 9 1 0
33573 9 10 2 0
33574 9 11 2 0
33575 9 12 1 0
33576 12 13 1 0
33577 13 14 2 0
33578 13 15 1 0
33579 15 16 1 0
33580 16 17 1 0
33581 8 3 1 0
33582 17 15 1 0
33583 M END
33584 $$$$
33585
33586 RDKit 2D
33587
33588 17 17 0 0 0 0 0 0 0 0999 V2000
33589 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33590 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33591 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33592 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33593 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33594 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33595 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33596 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33597 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33598 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33599 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33600 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33601 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33602 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33603 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33604 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33605 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33606 2 1 1 1
33607 2 3 1 0
33608 2 4 1 0
33609 4 5 2 0
33610 4 6 1 0
33611 6 7 1 0
33612 7 8 2 0
33613 7 9 2 0
33614 7 10 1 0
33615 10 11 2 0
33616 11 12 1 0
33617 12 13 2 0
33618 13 14 1 0
33619 14 15 2 0
33620 15 16 1 0
33621 16 17 3 0
33622 15 10 1 0
33623 M END
33624 $$$$
33625
33626 RDKit 2D
33627
33628 22 23 0 0 0 0 0 0 0 0999 V2000
33629 -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33630 -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33631 -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33632 -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33633 -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33634 -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33635 -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33636 -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33637 -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33638 -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33639 -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33640 -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33641 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33642 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33643 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33644 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33645 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33646 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33647 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33648 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33649 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33650 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33651 1 2 3 0
33652 2 3 1 0
33653 3 4 2 0
33654 4 5 1 0
33655 5 6 2 0
33656 6 7 1 0
33657 7 8 2 0
33658 8 9 1 0
33659 9 10 2 0
33660 9 11 2 0
33661 9 12 1 0
33662 12 13 1 0
33663 13 14 2 0
33664 13 15 1 0
33665 15 16 1 6
33666 15 17 1 0
33667 17 18 2 0
33668 18 19 1 0
33669 19 20 2 0
33670 20 21 1 0
33671 21 22 2 0
33672 8 3 1 0
33673 22 17 1 0
33674 M END
33675 $$$$
33676
33677 RDKit 2D
33678
33679 17 17 0 0 0 0 0 0 0 0999 V2000
33680 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33681 3.8973 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33682 4.3802 -1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33683 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33684 1.9432 1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33685 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33686 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33687 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33688 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33689 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33690 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33691 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33692 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33693 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33694 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33695 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33696 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33697 2 1 1 6
33698 2 3 1 0
33699 2 4 1 0
33700 4 5 2 0
33701 4 6 1 0
33702 6 7 1 0
33703 7 8 2 0
33704 7 9 2 0
33705 7 10 1 0
33706 10 11 2 0
33707 11 12 1 0
33708 12 13 2 0
33709 13 14 1 0
33710 14 15 2 0
33711 15 16 1 0
33712 16 17 3 0
33713 15 10 1 0
33714 M END
33715 $$$$
33716
33717 RDKit 2D
33718
33719 22 23 0 0 0 0 0 0 0 0999 V2000
33720 -0.8099 -2.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33721 -2.0130 -1.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33722 -3.2160 -1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33723 -4.5934 -1.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33724 -5.7965 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33725 -5.6222 0.7264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33726 -4.2448 1.3204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33727 -3.0417 0.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33728 -1.6643 1.0185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33729 -2.2583 2.3959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33730 -1.0704 -0.3589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33731 -0.2869 1.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33732 0.9161 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33733 0.7418 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33734 2.2935 1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33735 2.4678 2.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33736 3.4966 0.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33737 3.3223 -1.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33738 4.5254 -1.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33739 5.9028 -1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33740 6.0771 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33741 4.8740 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33742 1 2 3 0
33743 2 3 1 0
33744 3 4 2 0
33745 4 5 1 0
33746 5 6 2 0
33747 6 7 1 0
33748 7 8 2 0
33749 8 9 1 0
33750 9 10 2 0
33751 9 11 2 0
33752 9 12 1 0
33753 12 13 1 0
33754 13 14 2 0
33755 13 15 1 0
33756 15 16 1 1
33757 15 17 1 0
33758 17 18 2 0
33759 18 19 1 0
33760 19 20 2 0
33761 20 21 1 0
33762 21 22 2 0
33763 8 3 1 0
33764 22 17 1 0
33765 M END
33766 $$$$
33767
33768 RDKit 2D
33769
33770 19 19 0 0 0 0 0 0 0 0999 V2000
33771 -0.6519 -3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33772 -1.7171 -1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33773 -2.7823 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33774 -4.2295 -1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33775 -5.2947 -0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33776 -4.9127 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33777 -3.4655 1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33778 -2.4003 0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33779 -0.9531 0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33780 -1.3475 2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33781 -0.5586 -0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33782 0.4941 1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33783 1.5593 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33784 1.1773 -1.1673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33785 3.0065 0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33786 4.0718 -0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33787 5.5190 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33788 6.5842 -1.0400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33789 5.9010 1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33790 1 2 3 0
33791 2 3 1 0
33792 3 4 2 0
33793 4 5 1 0
33794 5 6 2 0
33795 6 7 1 0
33796 7 8 2 0
33797 8 9 1 0
33798 9 10 2 0
33799 9 11 2 0
33800 9 12 1 0
33801 12 13 1 0
33802 13 14 2 0
33803 13 15 1 0
33804 15 16 2 0
33805 16 17 1 0
33806 17 18 1 0
33807 17 19 2 0
33808 8 3 1 0
33809 M END
33810 $$$$
33811
33812 RDKit 2D
33813
33814 15 15 0 0 0 0 0 0 0 0999 V2000
33815 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33816 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33817 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33818 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33819 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33820 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33821 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33822 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33823 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33824 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33825 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33826 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33827 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33828 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33829 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33830 1 2 3 0
33831 2 3 1 0
33832 3 4 2 0
33833 4 5 1 0
33834 5 6 2 0
33835 6 7 1 0
33836 7 8 2 0
33837 8 9 1 0
33838 9 10 2 0
33839 9 11 2 0
33840 9 12 1 0
33841 12 13 1 0
33842 13 14 1 0
33843 13 15 2 0
33844 8 3 1 0
33845 M END
33846 $$$$
33847
33848 RDKit 2D
33849
33850 15 15 0 0 0 0 0 0 0 0999 V2000
33851 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33852 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33853 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33854 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33855 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33856 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33857 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33858 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33859 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33860 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33861 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33862 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33863 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33864 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33865 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33866 1 2 3 0
33867 2 3 1 0
33868 3 4 2 0
33869 4 5 1 0
33870 5 6 2 0
33871 6 7 1 0
33872 7 8 2 0
33873 8 9 1 0
33874 9 10 2 0
33875 9 11 2 0
33876 9 12 1 0
33877 12 13 1 0
33878 13 14 1 0
33879 13 15 2 0
33880 8 3 1 0
33881 M END
33882 $$$$
33883
33884 RDKit 2D
33885
33886 15 15 0 0 0 0 0 0 0 0999 V2000
33887 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33888 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33889 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33890 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33891 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33892 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33893 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33894 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33895 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33896 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33897 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33898 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33899 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33900 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33901 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33902 1 2 3 0
33903 2 3 1 0
33904 3 4 2 0
33905 4 5 1 0
33906 5 6 2 0
33907 6 7 1 0
33908 7 8 2 0
33909 8 9 1 0
33910 9 10 2 0
33911 9 11 2 0
33912 9 12 1 0
33913 12 13 1 0
33914 13 14 1 0
33915 13 15 2 0
33916 8 3 1 0
33917 M END
33918 $$$$
33919
33920 RDKit 2D
33921
33922 15 15 0 0 0 0 0 0 0 0999 V2000
33923 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33924 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33925 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33926 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33927 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33928 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33929 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33930 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33931 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33932 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33933 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33934 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33935 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33936 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33937 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33938 1 2 3 0
33939 2 3 1 0
33940 3 4 2 0
33941 4 5 1 0
33942 5 6 2 0
33943 6 7 1 0
33944 7 8 2 0
33945 8 9 1 0
33946 9 10 2 0
33947 9 11 2 0
33948 9 12 1 0
33949 12 13 1 0
33950 13 14 1 0
33951 13 15 2 0
33952 8 3 1 0
33953 M END
33954 $$$$
33955
33956 RDKit 2D
33957
33958 19 19 0 0 0 0 0 0 0 0999 V2000
33959 5.3081 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33960 4.3267 -0.0537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33961 3.3452 1.0807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33962 5.4610 0.9278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33963 3.1923 -1.0351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33964 1.7752 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33965 1.4924 0.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33966 0.6408 -1.5249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33967 -0.7763 -1.0333 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
33968 -1.2679 -2.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33969 -0.2847 0.3838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
33970 -2.1934 -0.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33971 -3.3278 -1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33972 -4.7449 -1.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33973 -5.0277 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33974 -3.8934 1.4231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33975 -2.4762 0.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33976 -1.3419 1.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33977 -0.2075 2.8944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33978 1 2 1 0
33979 2 3 1 0
33980 2 4 1 0
33981 2 5 1 0
33982 5 6 1 0
33983 6 7 2 0
33984 6 8 1 0
33985 8 9 1 0
33986 9 10 2 0
33987 9 11 2 0
33988 9 12 1 0
33989 12 13 2 0
33990 13 14 1 0
33991 14 15 2 0
33992 15 16 1 0
33993 16 17 2 0
33994 17 18 1 0
33995 18 19 3 0
33996 17 12 1 0
33997 M END
33998 $$$$
33999
34000 RDKit 2D
34001
34002 19 19 0 0 0 0 0 0 0 0999 V2000
34003 7.9368 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34004 6.5144 0.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34005 5.3908 -0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34006 3.9684 0.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34007 2.8449 -0.9523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34008 1.4224 -0.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34009 1.1236 0.9938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34010 0.2989 -1.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34011 -1.1236 -0.9938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34012 -1.5997 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34013 -0.6474 0.4286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34014 -2.5460 -0.5177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34015 -3.6695 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34016 -5.0920 -1.0353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34017 -5.3908 0.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34018 -4.2673 1.4284 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34019 -2.8449 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34020 -1.7213 1.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34021 -0.5977 2.9398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34022 1 2 1 0
34023 2 3 1 0
34024 3 4 1 0
34025 4 5 1 0
34026 5 6 1 0
34027 6 7 2 0
34028 6 8 1 0
34029 8 9 1 0
34030 9 10 2 0
34031 9 11 2 0
34032 9 12 1 0
34033 12 13 2 0
34034 13 14 1 0
34035 14 15 2 0
34036 15 16 1 0
34037 16 17 2 0
34038 17 18 1 0
34039 18 19 3 0
34040 17 12 1 0
34041 M END
34042 $$$$
34043
34044 RDKit 2D
34045
34046 17 17 0 0 0 0 0 0 0 0999 V2000
34047 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34048 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34049 3.7282 -0.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34050 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34051 1.9312 1.1089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34052 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34053 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34054 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34055 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34056 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34057 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34058 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34059 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34060 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34061 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34062 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34063 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34064 1 2 1 0
34065 2 3 1 0
34066 3 4 1 0
34067 4 5 2 0
34068 4 6 1 0
34069 6 7 1 0
34070 7 8 2 0
34071 7 9 2 0
34072 7 10 1 0
34073 10 11 2 0
34074 11 12 1 0
34075 12 13 2 0
34076 13 14 1 0
34077 14 15 2 0
34078 15 16 1 0
34079 16 17 3 0
34080 15 10 1 0
34081 M END
34082 $$$$
34083
34084 RDKit 2D
34085
34086 18 18 0 0 0 0 0 0 0 0999 V2000
34087 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34088 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34089 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34090 3.2896 -0.9344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34091 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34092 1.5605 1.0047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34093 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34094 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34095 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34096 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34097 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34098 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34099 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34100 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34101 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34102 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34103 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34104 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34105 1 2 2 0
34106 2 3 1 0
34107 3 4 1 0
34108 4 5 1 0
34109 5 6 2 0
34110 5 7 1 0
34111 7 8 1 0
34112 8 9 2 0
34113 8 10 2 0
34114 8 11 1 0
34115 11 12 2 0
34116 12 13 1 0
34117 13 14 2 0
34118 14 15 1 0
34119 15 16 2 0
34120 16 17 1 0
34121 17 18 3 0
34122 16 11 1 0
34123 M END
34124 $$$$
34125
34126 RDKit 2D
34127
34128 22 23 0 0 0 0 0 0 0 0999 V2000
34129 -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34130 -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34131 -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34132 -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34133 -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34134 -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34135 -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34136 -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34137 -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34138 -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34139 -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34140 -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34141 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34142 0.0508 -1.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34143 1.9447 0.5168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34144 2.9716 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34145 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34146 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34147 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34148 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34149 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34150 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34151 1 2 3 0
34152 2 3 1 0
34153 3 4 2 0
34154 4 5 1 0
34155 5 6 2 0
34156 6 7 1 0
34157 7 8 2 0
34158 8 9 1 0
34159 9 10 2 0
34160 9 11 2 0
34161 9 12 1 0
34162 12 13 1 0
34163 13 14 2 0
34164 13 15 1 0
34165 15 16 1 0
34166 16 17 1 0
34167 17 18 2 0
34168 18 19 1 0
34169 19 20 2 0
34170 20 21 1 0
34171 21 22 2 0
34172 8 3 1 0
34173 22 17 1 0
34174 M END
34175 $$$$
34176
34177 RDKit 2D
34178
34179 16 16 0 0 0 0 0 0 0 0999 V2000
34180 5.2051 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34181 4.1091 -0.8272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34182 2.6742 -0.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34183 2.3353 1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34184 1.5783 -1.4143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34185 0.1434 -0.9773 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34186 -0.2937 -2.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34187 0.5804 0.4577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34188 -1.2916 -0.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34189 -2.3875 -1.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34190 -3.8224 -1.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34191 -4.1614 0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34192 -3.0654 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34193 -1.6305 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34194 -0.5346 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34195 0.5614 2.9693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34196 1 2 1 0
34197 2 3 1 0
34198 3 4 2 0
34199 3 5 1 0
34200 5 6 1 0
34201 6 7 2 0
34202 6 8 2 0
34203 6 9 1 0
34204 9 10 2 0
34205 10 11 1 0
34206 11 12 2 0
34207 12 13 1 0
34208 13 14 2 0
34209 14 15 1 0
34210 15 16 3 0
34211 14 9 1 0
34212 M END
34213 $$$$
34214
34215 RDKit 2D
34216
34217 23 24 0 0 0 0 0 0 0 0999 V2000
34218 -1.0675 1.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34219 -2.2253 0.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34220 -3.3832 -0.1513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34221 -2.2430 -1.1259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34222 -0.8288 -0.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34223 -0.5548 0.8489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34224 0.3114 -1.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34225 1.7255 -1.1004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34226 2.2256 -2.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34227 1.2254 0.3138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34228 3.1397 -0.6003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34229 4.2799 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34230 5.6941 -1.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34231 5.9681 0.3999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34232 4.8279 1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34233 3.4137 0.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34234 2.2735 1.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34235 1.1333 2.8238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34236 -4.1451 -1.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34237 -5.6450 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34238 -6.3831 -0.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34239 -5.6212 1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34240 -4.1213 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34241 1 2 3 0
34242 2 3 1 0
34243 3 4 1 0
34244 4 5 1 0
34245 5 6 2 0
34246 5 7 1 0
34247 7 8 1 0
34248 8 9 2 0
34249 8 10 2 0
34250 8 11 1 0
34251 11 12 2 0
34252 12 13 1 0
34253 13 14 2 0
34254 14 15 1 0
34255 15 16 2 0
34256 16 17 1 0
34257 17 18 3 0
34258 3 19 1 0
34259 19 20 1 0
34260 20 21 1 0
34261 21 22 1 0
34262 22 23 1 0
34263 23 3 1 0
34264 16 11 1 0
34265 M END
34266 $$$$
34267
34268 RDKit 2D
34269
34270 21 22 0 0 0 0 0 0 0 0999 V2000
34271 -0.6115 -2.7430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34272 -1.8405 -1.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34273 -3.0696 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34274 -4.4288 -1.6577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34275 -5.6579 -0.7978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34276 -5.5277 0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34277 -4.1685 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34278 -2.9394 0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34279 -1.5802 1.1056 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34280 -2.2147 2.4648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34281 -0.9458 -0.2537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34282 -0.2210 1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34283 1.0080 0.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34284 0.8779 -0.6142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34285 2.3673 1.5146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34286 3.5963 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34287 3.4662 -0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34288 4.6953 -1.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34289 6.0545 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34290 6.1846 0.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34291 4.9555 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34292 1 2 3 0
34293 2 3 1 0
34294 3 4 2 0
34295 4 5 1 0
34296 5 6 2 0
34297 6 7 1 0
34298 7 8 2 0
34299 8 9 1 0
34300 9 10 2 0
34301 9 11 2 0
34302 9 12 1 0
34303 12 13 1 0
34304 13 14 2 0
34305 13 15 1 0
34306 15 16 1 0
34307 16 17 2 0
34308 17 18 1 0
34309 18 19 2 0
34310 19 20 1 0
34311 20 21 2 0
34312 8 3 1 0
34313 21 16 1 0
34314 M END
34315 $$$$
34316
34317 RDKit 2D
34318
34319 15 15 0 0 0 0 0 0 0 0999 V2000
34320 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34321 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34322 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34323 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34324 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34325 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34326 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34327 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34328 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34329 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34330 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34331 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34332 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34333 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34334 4.4722 0.7206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34335 1 2 3 0
34336 2 3 1 0
34337 3 4 2 0
34338 4 5 1 0
34339 5 6 2 0
34340 6 7 1 0
34341 7 8 2 0
34342 8 9 1 0
34343 9 10 2 0
34344 9 11 2 0
34345 9 12 1 0
34346 12 13 1 0
34347 13 14 2 0
34348 13 15 1 0
34349 8 3 1 0
34350 M END
34351 $$$$
34352
34353 RDKit 2D
34354
34355 12 12 0 0 0 0 0 0 0 0999 V2000
34356 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34357 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34358 -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34359 -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34360 -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34361 -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34362 -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34363 -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34364 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34365 2.6337 1.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34366 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34367 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34368 1 2 3 0
34369 2 3 1 0
34370 3 4 2 0
34371 4 5 1 0
34372 5 6 2 0
34373 6 7 1 0
34374 7 8 2 0
34375 8 9 1 0
34376 9 10 1 0
34377 9 11 2 0
34378 9 12 2 0
34379 8 3 1 0
34380 M END
34381 $$$$
34382
34383 RDKit 2D
34384
34385 19 19 0 0 0 0 0 0 0 0999 V2000
34386 5.6445 1.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34387 4.5355 0.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34388 3.4264 -0.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34389 3.7464 -2.4141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34390 1.9972 -0.4931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34391 1.6771 0.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34392 1.3571 2.4378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34393 0.8881 -1.5030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34394 -0.5410 -1.0475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34395 -0.9966 -2.4766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34396 -0.0855 0.3817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34397 -1.9702 -0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34398 -3.0793 -1.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34399 -4.5084 -1.1463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34400 -4.8285 0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34401 -3.7194 1.3291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34402 -2.2903 0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34403 -1.1812 1.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34404 -0.0721 2.8934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34405 1 2 3 0
34406 2 3 1 0
34407 3 4 1 0
34408 3 5 2 0
34409 5 6 1 0
34410 6 7 3 0
34411 5 8 1 0
34412 8 9 1 0
34413 9 10 2 0
34414 9 11 2 0
34415 9 12 1 0
34416 12 13 2 0
34417 13 14 1 0
34418 14 15 2 0
34419 15 16 1 0
34420 16 17 2 0
34421 17 18 1 0
34422 18 19 3 0
34423 17 12 1 0
34424 M END
34425 $$$$
34426
34427 RDKit 2D
34428
34429 17 17 0 0 0 0 0 0 0 0999 V2000
34430 2.0224 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34431 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34432 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34433 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34434 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34435 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34436 -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34437 -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34438 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34439 -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34440 -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34441 -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34442 -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34443 -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34444 -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34445 -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34446 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34447 1 2 1 0
34448 2 3 2 0
34449 3 4 1 0
34450 4 5 3 0
34451 2 6 1 0
34452 6 7 1 0
34453 7 8 2 0
34454 7 9 2 0
34455 7 10 1 0
34456 10 11 2 0
34457 11 12 1 0
34458 12 13 2 0
34459 13 14 1 0
34460 14 15 2 0
34461 15 16 1 0
34462 16 17 3 0
34463 15 10 1 0
34464 M END
34465 $$$$
34466
34467 RDKit 2D
34468
34469 18 18 0 0 0 0 0 0 0 0999 V2000
34470 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34471 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34472 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34473 3.4309 -1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34474 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34475 1.7344 0.9236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34476 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34477 -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34478 -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34479 -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34480 -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34481 -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34482 -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34483 -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34484 -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34485 -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34486 -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34487 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34488 1 2 1 0
34489 2 3 2 0
34490 2 4 1 0
34491 4 5 2 0
34492 5 6 1 0
34493 5 7 1 0
34494 7 8 1 0
34495 8 9 2 0
34496 8 10 2 0
34497 8 11 1 0
34498 11 12 2 0
34499 12 13 1 0
34500 13 14 2 0
34501 14 15 1 0
34502 15 16 2 0
34503 16 17 1 0
34504 17 18 3 0
34505 16 11 1 0
34506 M END
34507 $$$$
34508
34509 RDKit 2D
34510
34511 19 19 0 0 0 0 0 0 0 0999 V2000
34512 6.7498 0.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34513 5.5991 -0.6659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34514 4.1904 -0.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34515 3.9326 1.3273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34516 3.0397 -1.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34517 1.6310 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34518 1.3732 0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34519 0.4802 -1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34520 -0.9284 -1.0435 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34521 -1.4439 -2.4521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34522 -0.4128 0.3651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34523 -2.3370 -0.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34524 -3.4878 -1.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34525 -4.8964 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34526 -5.1542 0.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34527 -4.0034 1.4653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34528 -2.5948 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34529 -1.4440 1.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34530 -0.2932 2.8739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34531 1 2 1 0
34532 2 3 1 0
34533 3 4 2 0
34534 3 5 1 0
34535 5 6 2 0
34536 6 7 1 0
34537 6 8 1 0
34538 8 9 1 0
34539 9 10 2 0
34540 9 11 2 0
34541 9 12 1 0
34542 12 13 2 0
34543 13 14 1 0
34544 14 15 2 0
34545 15 16 1 0
34546 16 17 2 0
34547 17 18 1 0
34548 18 19 3 0
34549 17 12 1 0
34550 M END
34551 $$$$
34552
34553 RDKit 2D
34554
34555 20 20 0 0 0 0 0 0 0 0999 V2000
34556 -7.5023 0.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34557 -6.0138 0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34558 -5.1091 -0.2433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34559 -3.6206 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34560 -3.0368 1.3238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34561 -2.7158 -1.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34562 -1.2273 -1.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34563 -0.3226 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34564 -0.6435 0.3126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34565 0.8450 0.4979 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34566 0.6597 1.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34567 1.0303 -0.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34568 2.3335 0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34569 2.9173 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34570 4.4058 2.2502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34571 5.3105 1.0538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34572 4.7267 -0.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34573 3.2382 -0.5132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34574 2.6544 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34575 2.0706 -3.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34576 1 2 1 0
34577 2 3 1 0
34578 3 4 1 0
34579 4 5 2 0
34580 4 6 1 0
34581 6 7 2 0
34582 7 8 1 0
34583 7 9 1 0
34584 9 10 1 0
34585 10 11 2 0
34586 10 12 2 0
34587 10 13 1 0
34588 13 14 2 0
34589 14 15 1 0
34590 15 16 2 0
34591 16 17 1 0
34592 17 18 2 0
34593 18 19 1 0
34594 19 20 3 0
34595 18 13 1 0
34596 M END
34597 $$$$
34598
34599 RDKit 2D
34600
34601 21 21 0 0 0 0 0 0 0 0999 V2000
34602 2.5820 -2.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34603 2.0193 -1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34604 1.4566 0.3596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34605 2.3795 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34606 3.4728 1.5237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34607 1.8168 2.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34608 0.6289 -1.5936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34609 -0.5537 -0.6708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34610 -1.4765 -1.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34611 0.3692 0.5118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34612 -1.7362 0.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34613 -1.5283 1.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34614 -2.7108 2.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34615 -4.1013 2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34616 -4.3092 0.6122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34617 -3.1266 -0.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34618 -3.3346 -1.7962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34619 -3.5425 -3.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34620 3.4098 -0.4682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34621 3.6923 0.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34622 4.5923 -1.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34623 1 2 1 0
34624 2 3 1 0
34625 3 4 1 0
34626 4 5 2 0
34627 4 6 1 0
34628 2 7 1 0
34629 7 8 1 0
34630 8 9 2 0
34631 8 10 2 0
34632 8 11 1 0
34633 11 12 2 0
34634 12 13 1 0
34635 13 14 2 0
34636 14 15 1 0
34637 15 16 2 0
34638 16 17 1 0
34639 17 18 3 0
34640 2 19 1 0
34641 19 20 2 0
34642 19 21 1 0
34643 16 11 1 0
34644 M END
34645 $$$$
34646
34647 RDKit 2D
34648
34649 20 20 0 0 0 0 0 0 0 0999 V2000
34650 4.7286 0.6679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34651 3.2311 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34652 1.7336 0.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34653 3.3170 2.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34654 3.1452 -0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34655 1.8054 -1.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34656 2.4798 -2.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34657 1.1310 -0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34658 0.4655 -2.0926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34659 -0.7884 -1.2694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34660 -1.6116 -2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34661 0.0347 -0.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34662 -2.0424 -0.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34663 -3.3823 -1.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34664 -4.6362 -0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34665 -4.5503 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34666 -3.2105 1.8744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34667 -1.9565 1.0512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34668 -0.6167 1.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34669 0.7232 2.4000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34670 1 2 1 0
34671 2 3 1 0
34672 2 4 1 0
34673 2 5 1 0
34674 5 6 1 0
34675 6 7 1 0
34676 6 8 1 0
34677 6 9 1 0
34678 9 10 1 0
34679 10 11 2 0
34680 10 12 2 0
34681 10 13 1 0
34682 13 14 2 0
34683 14 15 1 0
34684 15 16 2 0
34685 16 17 1 0
34686 17 18 2 0
34687 18 19 1 0
34688 19 20 3 0
34689 18 13 1 0
34690 M END
34691 $$$$
34692
34693 RDKit 2D
34694
34695 17 17 0 0 0 0 0 0 0 0999 V2000
34696 3.5158 1.7544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34697 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34698 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34699 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34700 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34701 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34702 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34703 -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34704 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34705 -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34706 -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34707 -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34708 -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34709 -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34710 -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34711 -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34712 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34713 1 2 1 0
34714 2 3 1 0
34715 3 4 1 0
34716 3 5 1 0
34717 3 6 1 0
34718 6 7 1 0
34719 7 8 2 0
34720 7 9 2 0
34721 7 10 1 0
34722 10 11 2 0
34723 11 12 1 0
34724 12 13 2 0
34725 13 14 1 0
34726 14 15 2 0
34727 15 16 1 0
34728 16 17 3 0
34729 15 10 1 0
34730 M END
34731 $$$$
34732
34733 RDKit 2D
34734
34735 19 19 0 0 0 0 0 0 0 0999 V2000
34736 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34737 -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34738 -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34739 -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34740 -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34741 -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34742 -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34743 -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34744 -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34745 -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34746 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34747 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34748 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34749 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34750 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34751 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34752 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34753 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34754 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34755 1 2 3 0
34756 2 3 1 0
34757 3 4 2 0
34758 4 5 1 0
34759 5 6 2 0
34760 6 7 1 0
34761 7 8 2 0
34762 8 9 1 0
34763 9 10 2 0
34764 9 11 2 0
34765 9 12 1 0
34766 12 13 1 0
34767 13 14 1 0
34768 14 15 1 0
34769 13 16 1 0
34770 16 17 1 0
34771 13 18 1 0
34772 18 19 1 0
34773 8 3 1 0
34774 M END
34775 $$$$
34776
34777 RDKit 2D
34778
34779 19 19 0 0 0 0 0 0 0 0999 V2000
34780 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34781 -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34782 -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34783 -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34784 -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34785 -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34786 -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34787 -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34788 -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34789 -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34790 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34791 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34792 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34793 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34794 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34795 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34796 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34797 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34798 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34799 1 2 3 0
34800 2 3 1 0
34801 3 4 2 0
34802 4 5 1 0
34803 5 6 2 0
34804 6 7 1 0
34805 7 8 2 0
34806 8 9 1 0
34807 9 10 2 0
34808 9 11 2 0
34809 9 12 1 0
34810 12 13 1 0
34811 13 14 1 0
34812 14 15 1 0
34813 13 16 1 0
34814 16 17 1 0
34815 13 18 1 0
34816 18 19 1 0
34817 8 3 1 0
34818 M END
34819 $$$$
34820
34821 RDKit 2D
34822
34823 19 19 0 0 0 0 0 0 0 0999 V2000
34824 0.2141 -2.8326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34825 -0.9109 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34826 -2.0358 -0.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34827 -3.4576 -1.3263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34828 -4.5825 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34829 -4.2856 1.1363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34830 -2.8639 1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34831 -1.7389 0.6222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34832 -0.3172 1.1003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34833 -0.7953 2.5220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34834 0.1609 -0.3215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34835 1.1046 1.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34836 2.2295 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34837 3.2218 1.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34838 4.6921 1.4142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34839 1.2373 -0.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34840 1.7154 -1.9606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34841 3.3544 -0.4061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34842 3.0576 -1.8765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34843 1 2 3 0
34844 2 3 1 0
34845 3 4 2 0
34846 4 5 1 0
34847 5 6 2 0
34848 6 7 1 0
34849 7 8 2 0
34850 8 9 1 0
34851 9 10 2 0
34852 9 11 2 0
34853 9 12 1 0
34854 12 13 1 0
34855 13 14 1 0
34856 14 15 1 0
34857 13 16 1 0
34858 16 17 1 0
34859 13 18 1 0
34860 18 19 1 0
34861 8 3 1 0
34862 M END
34863 $$$$
34864
34865 RDKit 2D
34866
34867 18 18 0 0 0 0 0 0 0 0999 V2000
34868 3.2870 -2.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34869 2.4117 -0.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34870 1.5363 0.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34871 2.1536 1.6760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34872 3.6298 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34873 3.4808 1.4587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34874 1.1936 -1.7846 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34875 -0.1736 -1.1674 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34876 -0.7908 -2.5345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34877 0.4437 0.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34878 -1.5407 -0.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34879 -2.7588 -1.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34880 -4.1259 -0.8082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34881 -4.2749 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34882 -3.0568 1.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34883 -1.6897 0.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34884 -0.4716 1.8178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34885 0.7465 2.6931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34886 1 2 1 0
34887 2 3 1 0
34888 3 4 1 0
34889 2 5 1 0
34890 5 6 1 0
34891 2 7 1 0
34892 7 8 1 0
34893 8 9 2 0
34894 8 10 2 0
34895 8 11 1 0
34896 11 12 2 0
34897 12 13 1 0
34898 13 14 2 0
34899 14 15 1 0
34900 15 16 2 0
34901 16 17 1 0
34902 17 18 3 0
34903 16 11 1 0
34904 M END
34905 $$$$
34906
34907 RDKit 2D
34908
34909 19 19 0 0 0 0 0 0 0 0999 V2000
34910 3.0909 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34911 2.1762 -0.8041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34912 1.2614 0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34913 1.8335 1.7712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34914 0.9874 -1.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34915 -0.3992 -1.1468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34916 -0.9714 -2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34917 0.1729 0.2398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34918 -1.7858 -0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34919 -2.9746 -1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34920 -4.3612 -0.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34921 -4.5590 0.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34922 -3.3702 1.4844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34923 -1.9836 0.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34924 -0.7948 1.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34925 0.3939 2.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34926 3.3650 0.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34927 4.7516 -0.4615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34928 3.1671 1.5975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34929 1 2 1 0
34930 2 3 1 0
34931 3 4 1 0
34932 2 5 1 0
34933 5 6 1 0
34934 6 7 2 0
34935 6 8 2 0
34936 6 9 1 0
34937 9 10 2 0
34938 10 11 1 0
34939 11 12 2 0
34940 12 13 1 0
34941 13 14 2 0
34942 14 15 1 0
34943 15 16 3 0
34944 2 17 1 0
34945 17 18 2 0
34946 17 19 1 0
34947 14 9 1 0
34948 M END
34949 $$$$
34950
34951 RDKit 2D
34952
34953 17 17 0 0 0 0 0 0 0 0999 V2000
34954 3.5207 -1.8369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34955 2.5793 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34956 1.6379 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34957 3.7471 0.2723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34958 3.5158 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34959 1.4115 -1.6104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34960 0.0123 -1.0697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
34961 -0.5284 -2.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34962 0.5530 0.3294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
34963 -1.3869 -0.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34964 -2.5547 -1.4704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34965 -3.9539 -0.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34966 -4.1852 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34967 -3.0174 1.4937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34968 -1.6182 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34969 -0.4504 1.8944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34970 0.7175 2.8358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34971 1 2 1 0
34972 2 3 1 0
34973 2 4 1 0
34974 4 5 1 0
34975 2 6 1 0
34976 6 7 1 0
34977 7 8 2 0
34978 7 9 2 0
34979 7 10 1 0
34980 10 11 2 0
34981 11 12 1 0
34982 12 13 2 0
34983 13 14 1 0
34984 14 15 2 0
34985 15 16 1 0
34986 16 17 3 0
34987 15 10 1 0
34988 M END
34989 $$$$
34990
34991 RDKit 2D
34992
34993 17 17 0 0 0 0 0 0 0 0999 V2000
34994 4.8302 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34995 3.6642 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34996 2.4982 -0.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34997 3.4418 -1.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34998 1.5546 0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34999 1.3322 -1.5761 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35000 -0.0680 -1.0381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35001 -0.6060 -2.4383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35002 0.4700 0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35003 -1.4682 -0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35004 -2.6342 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35005 -4.0344 -0.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35006 -4.2686 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35007 -3.1026 1.5196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35008 -1.7024 0.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35009 -0.5364 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35010 0.6296 2.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35011 1 2 3 0
35012 2 3 1 0
35013 3 4 1 0
35014 3 5 1 0
35015 3 6 1 0
35016 6 7 1 0
35017 7 8 2 0
35018 7 9 2 0
35019 7 10 1 0
35020 10 11 2 0
35021 11 12 1 0
35022 12 13 2 0
35023 13 14 1 0
35024 14 15 2 0
35025 15 16 1 0
35026 16 17 3 0
35027 15 10 1 0
35028 M END
35029 $$$$
35030
35031 RDKit 2D
35032
35033 18 18 0 0 0 0 0 0 0 0999 V2000
35034 3.2597 -1.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35035 2.3022 -0.6223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35036 1.3448 0.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35037 1.1475 -1.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35038 -0.2590 -1.0585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35039 -0.7802 -2.4650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35040 0.2623 0.3480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35041 -1.6655 -0.5372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35042 -2.8202 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35043 -4.2267 -0.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35044 -4.4785 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35045 -3.3238 1.4627 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35046 -1.9173 0.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35047 -0.7627 1.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35048 0.3920 2.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35049 3.4569 0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35050 4.8634 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35051 3.2051 1.8139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35052 1 2 1 0
35053 2 3 1 0
35054 2 4 1 0
35055 4 5 1 0
35056 5 6 2 0
35057 5 7 2 0
35058 5 8 1 0
35059 8 9 2 0
35060 9 10 1 0
35061 10 11 2 0
35062 11 12 1 0
35063 12 13 2 0
35064 13 14 1 0
35065 14 15 3 0
35066 2 16 1 0
35067 16 17 2 0
35068 16 18 1 0
35069 13 8 1 0
35070 M END
35071 $$$$
35072
35073 RDKit 2D
35074
35075 16 16 0 0 0 0 0 0 0 0999 V2000
35076 3.9057 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35077 2.8432 -0.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35078 1.7807 0.8064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35079 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35080 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35081 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35082 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35083 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35084 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35085 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35086 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35087 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35088 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35089 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35090 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35091 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35092 1 2 1 0
35093 2 3 1 0
35094 2 4 1 0
35095 2 5 1 0
35096 5 6 1 0
35097 6 7 2 0
35098 6 8 2 0
35099 6 9 1 0
35100 9 10 2 0
35101 10 11 1 0
35102 11 12 2 0
35103 12 13 1 0
35104 13 14 2 0
35105 14 15 1 0
35106 15 16 3 0
35107 14 9 1 0
35108 M END
35109 $$$$
35110
35111 RDKit 2D
35112
35113 21 22 0 0 0 0 0 0 0 0999 V2000
35114 -2.1461 -2.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35115 -1.3773 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35116 -0.6086 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35117 -0.0893 -1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35118 1.2205 -1.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35119 1.9516 -2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35120 0.4894 0.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35121 2.5303 -0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35122 3.8183 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35123 5.1281 -0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35124 5.1498 1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35125 3.8618 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35126 2.5520 1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35127 1.2640 1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35128 -0.0240 2.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35129 -2.6654 -0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35130 -2.6436 1.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35131 -3.9316 1.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35132 -5.2414 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35133 -5.2632 -0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35134 -3.9751 -1.0853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35135 1 2 1 0
35136 2 3 1 0
35137 2 4 1 0
35138 4 5 1 0
35139 5 6 2 0
35140 5 7 2 0
35141 5 8 1 0
35142 8 9 2 0
35143 9 10 1 0
35144 10 11 2 0
35145 11 12 1 0
35146 12 13 2 0
35147 13 14 1 0
35148 14 15 3 0
35149 2 16 1 0
35150 16 17 2 0
35151 17 18 1 0
35152 18 19 2 0
35153 19 20 1 0
35154 20 21 2 0
35155 13 8 1 0
35156 21 16 1 0
35157 M END
35158 $$$$
35159
35160 RDKit 2D
35161
35162 20 20 0 0 0 0 0 0 0 0999 V2000
35163 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35164 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35165 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35166 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35167 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35168 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35169 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35170 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35171 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35172 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35173 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35174 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35175 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35176 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35177 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35178 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35179 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35180 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35181 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35182 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35183 1 2 1 0
35184 2 3 1 0
35185 2 4 1 0
35186 2 5 1 0
35187 5 6 1 0
35188 6 7 1 0
35189 7 8 2 0
35190 7 9 2 0
35191 7 10 1 0
35192 10 11 2 0
35193 11 12 1 0
35194 12 13 2 0
35195 13 14 1 0
35196 14 15 2 0
35197 15 16 1 0
35198 16 17 3 0
35199 5 18 1 0
35200 18 19 2 0
35201 18 20 1 0
35202 15 10 1 0
35203 M END
35204 $$$$
35205
35206 RDKit 2D
35207
35208 21 21 0 0 0 0 0 0 0 0999 V2000
35209 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35210 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35211 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35212 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35213 5.4271 -1.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35214 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35215 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35216 -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35217 -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35218 -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35219 -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35220 -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35221 -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35222 -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35223 -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35224 -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35225 -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35226 -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35227 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35228 -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35229 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35230 1 2 1 0
35231 2 3 1 0
35232 3 4 2 0
35233 3 5 1 0
35234 2 6 1 0
35235 6 7 1 0
35236 7 8 1 0
35237 8 9 2 0
35238 8 10 2 0
35239 8 11 1 0
35240 11 12 2 0
35241 12 13 1 0
35242 13 14 2 0
35243 14 15 1 0
35244 15 16 2 0
35245 16 17 1 0
35246 17 18 3 0
35247 6 19 1 0
35248 19 20 2 0
35249 19 21 1 0
35250 16 11 1 0
35251 M END
35252 $$$$
35253
35254 RDKit 2D
35255
35256 19 19 0 0 0 0 0 0 0 0999 V2000
35257 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35258 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35259 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35260 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35261 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35262 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35263 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35264 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35265 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35266 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35267 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35268 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35269 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35270 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35271 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35272 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35273 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35274 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35275 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35276 1 2 1 0
35277 2 3 1 0
35278 2 4 1 0
35279 4 5 1 0
35280 5 6 1 0
35281 6 7 2 0
35282 6 8 2 0
35283 6 9 1 0
35284 9 10 2 0
35285 10 11 1 0
35286 11 12 2 0
35287 12 13 1 0
35288 13 14 2 0
35289 14 15 1 0
35290 15 16 3 0
35291 4 17 1 0
35292 17 18 2 0
35293 17 19 1 0
35294 14 9 1 0
35295 M END
35296 $$$$
35297
35298 RDKit 2D
35299
35300 20 20 0 0 0 0 0 0 0 0999 V2000
35301 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35302 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35303 0.2059 1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35304 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35305 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35306 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35307 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35308 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35309 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35310 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35311 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35312 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35313 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35314 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35315 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35316 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35317 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35318 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35319 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35320 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35321 1 2 1 0
35322 2 3 1 0
35323 2 4 1 0
35324 4 5 1 0
35325 5 6 1 0
35326 6 7 2 0
35327 6 8 1 0
35328 4 9 1 0
35329 9 10 1 0
35330 10 11 2 0
35331 10 12 2 0
35332 10 13 1 0
35333 13 14 2 0
35334 14 15 1 0
35335 15 16 2 0
35336 16 17 1 0
35337 17 18 2 0
35338 18 19 1 0
35339 19 20 3 0
35340 18 13 1 0
35341 M END
35342 $$$$
35343
35344 RDKit 2D
35345
35346 17 17 0 0 0 0 0 0 0 0999 V2000
35347 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35348 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35349 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35350 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35351 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35352 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35353 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35354 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35355 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35356 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35357 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35358 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35359 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35360 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35361 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35362 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35363 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35364 1 2 1 0
35365 2 3 1 0
35366 2 4 1 0
35367 4 5 1 0
35368 4 6 1 0
35369 6 7 1 0
35370 7 8 2 0
35371 7 9 2 0
35372 7 10 1 0
35373 10 11 2 0
35374 11 12 1 0
35375 12 13 2 0
35376 13 14 1 0
35377 14 15 2 0
35378 15 16 1 0
35379 16 17 3 0
35380 15 10 1 0
35381 M END
35382 $$$$
35383
35384 RDKit 2D
35385
35386 20 20 0 0 0 0 0 0 0 0999 V2000
35387 5.8752 -0.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35388 4.4277 0.2774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35389 3.3633 -0.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35390 3.7464 -2.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35391 1.9158 -0.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35392 0.8514 -1.4429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35393 -0.5961 -1.0495 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35394 -0.9895 -2.4970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35395 -0.2027 0.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35396 -2.0436 -0.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35397 -3.1081 -1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35398 -4.5555 -1.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35399 -4.9386 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35400 -3.8742 1.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35401 -2.4267 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35402 -1.3622 1.8510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35403 -0.2978 2.9079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35404 1.5328 1.0642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35405 0.0853 1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35406 2.5972 2.1211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35407 1 2 1 0
35408 2 3 1 0
35409 3 4 1 0
35410 3 5 1 0
35411 5 6 1 0
35412 6 7 1 0
35413 7 8 2 0
35414 7 9 2 0
35415 7 10 1 0
35416 10 11 2 0
35417 11 12 1 0
35418 12 13 2 0
35419 13 14 1 0
35420 14 15 2 0
35421 15 16 1 0
35422 16 17 3 0
35423 5 18 1 0
35424 18 19 2 0
35425 18 20 1 0
35426 15 10 1 0
35427 M END
35428 $$$$
35429
35430 RDKit 2D
35431
35432 19 19 0 0 0 0 0 0 0 0999 V2000
35433 5.8131 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35434 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35435 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35436 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35437 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35438 -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35439 -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35440 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35441 -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35442 -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35443 -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35444 -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35445 -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35446 -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35447 -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35448 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35449 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35450 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35451 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35452 1 2 3 0
35453 2 3 1 0
35454 3 4 1 0
35455 4 5 1 0
35456 5 6 1 0
35457 6 7 2 0
35458 6 8 2 0
35459 6 9 1 0
35460 9 10 2 0
35461 10 11 1 0
35462 11 12 2 0
35463 12 13 1 0
35464 13 14 2 0
35465 14 15 1 0
35466 15 16 3 0
35467 4 17 1 0
35468 17 18 2 0
35469 17 19 1 0
35470 14 9 1 0
35471 M END
35472 $$$$
35473
35474 RDKit 2D
35475
35476 20 20 0 0 0 0 0 0 0 0999 V2000
35477 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35478 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35479 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35480 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35481 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35482 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35483 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35484 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35485 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35486 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35487 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35488 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35489 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35490 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35491 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35492 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35493 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35494 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35495 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35496 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35497 1 2 3 0
35498 2 3 1 0
35499 3 4 2 0
35500 4 5 1 0
35501 5 6 2 0
35502 6 7 1 0
35503 7 8 2 0
35504 8 9 1 0
35505 9 10 2 0
35506 9 11 2 0
35507 9 12 1 0
35508 12 13 1 0
35509 13 14 2 0
35510 13 15 1 0
35511 15 16 1 0
35512 16 17 1 0
35513 16 18 1 0
35514 18 19 2 0
35515 18 20 1 0
35516 8 3 1 0
35517 M END
35518 $$$$
35519
35520 RDKit 2D
35521
35522 20 20 0 0 0 0 0 0 0 0999 V2000
35523 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35524 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35525 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35526 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35527 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35528 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35529 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35530 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35531 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35532 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35533 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35534 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35535 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35536 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35537 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35538 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35539 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35540 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35541 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35542 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35543 1 2 3 0
35544 2 3 1 0
35545 3 4 2 0
35546 4 5 1 0
35547 5 6 2 0
35548 6 7 1 0
35549 7 8 2 0
35550 8 9 1 0
35551 9 10 2 0
35552 9 11 2 0
35553 9 12 1 0
35554 12 13 1 0
35555 13 14 1 0
35556 14 15 1 0
35557 15 16 1 0
35558 15 17 2 0
35559 13 18 1 0
35560 18 19 2 0
35561 18 20 1 0
35562 8 3 1 0
35563 M END
35564 $$$$
35565
35566 RDKit 2D
35567
35568 20 20 0 0 0 0 0 0 0 0999 V2000
35569 5.3334 2.8243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35570 4.8772 1.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35571 3.4116 1.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35572 2.9555 -0.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35573 3.9649 -1.4626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35574 1.4899 -0.6725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35575 1.0337 -2.1014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35576 2.0431 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35577 -0.4319 -2.4208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35578 -1.4413 -1.3113 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35579 -2.5509 -2.3207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35580 -0.3318 -0.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35581 -2.4508 -0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35582 -3.9164 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35583 -4.9258 0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35584 -4.4696 2.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35585 -3.0040 2.3368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35586 -1.9946 1.2272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35587 -0.5290 1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35588 0.9366 1.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35589 1 2 1 0
35590 2 3 1 0
35591 3 4 1 0
35592 4 5 2 0
35593 4 6 1 0
35594 6 7 1 0
35595 7 8 1 0
35596 7 9 1 0
35597 9 10 1 0
35598 10 11 2 0
35599 10 12 2 0
35600 10 13 1 0
35601 13 14 2 0
35602 14 15 1 0
35603 15 16 2 0
35604 16 17 1 0
35605 17 18 2 0
35606 18 19 1 0
35607 19 20 3 0
35608 18 13 1 0
35609 M END
35610 $$$$
35611
35612 RDKit 2D
35613
35614 20 20 0 0 0 0 0 0 0 0999 V2000
35615 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35616 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35617 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35618 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35619 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35620 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35621 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35622 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35623 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35624 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35625 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35626 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35627 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35628 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35629 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35630 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35631 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35632 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35633 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35634 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35635 1 2 3 0
35636 2 3 1 0
35637 3 4 2 0
35638 4 5 1 0
35639 5 6 2 0
35640 6 7 1 0
35641 7 8 2 0
35642 8 9 1 0
35643 9 10 2 0
35644 9 11 2 0
35645 9 12 1 0
35646 12 13 1 0
35647 13 14 1 0
35648 14 15 1 0
35649 15 16 2 0
35650 15 17 1 0
35651 13 18 1 0
35652 18 19 2 0
35653 18 20 1 0
35654 8 3 1 0
35655 M END
35656 $$$$
35657
35658 RDKit 2D
35659
35660 21 21 0 0 0 0 0 0 0 0999 V2000
35661 -0.7003 -2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35662 -1.6827 -1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35663 -2.6651 -0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35664 -4.1380 -0.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35665 -5.1204 0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35666 -4.6299 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35667 -3.1571 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35668 -2.1747 0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35669 -0.7018 0.9986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35670 -0.9858 2.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35671 -0.4178 -0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35672 0.7711 1.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35673 1.7535 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35674 3.2263 0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35675 3.7168 1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35676 2.7344 2.9843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35677 5.1897 2.1348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35678 1.2630 -1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35679 2.2454 -2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35680 1.7550 -3.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35681 3.7183 -2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35682 1 2 3 0
35683 2 3 1 0
35684 3 4 2 0
35685 4 5 1 0
35686 5 6 2 0
35687 6 7 1 0
35688 7 8 2 0
35689 8 9 1 0
35690 9 10 2 0
35691 9 11 2 0
35692 9 12 1 0
35693 12 13 1 0
35694 13 14 1 0
35695 14 15 1 0
35696 15 16 2 0
35697 15 17 1 0
35698 13 18 1 0
35699 18 19 1 0
35700 19 20 2 0
35701 19 21 1 0
35702 8 3 1 0
35703 M END
35704 $$$$
35705
35706 RDKit 2D
35707
35708 18 18 0 0 0 0 0 0 0 0999 V2000
35709 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35710 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35711 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35712 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35713 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35714 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35715 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35716 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35717 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35718 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35719 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35720 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35721 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35722 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35723 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35724 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35725 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35726 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35727 1 2 1 0
35728 2 3 1 0
35729 3 4 1 0
35730 4 5 2 0
35731 4 6 1 0
35732 2 7 1 0
35733 7 8 1 0
35734 8 9 2 0
35735 8 10 2 0
35736 8 11 1 0
35737 11 12 2 0
35738 12 13 1 0
35739 13 14 2 0
35740 14 15 1 0
35741 15 16 2 0
35742 16 17 1 0
35743 17 18 3 0
35744 16 11 1 0
35745 M END
35746 $$$$
35747
35748 RDKit 2D
35749
35750 23 24 0 0 0 0 0 0 0 0999 V2000
35751 -1.1952 -2.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35752 -2.2108 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35753 -3.2263 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35754 -4.6901 -0.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35755 -5.7057 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35756 -5.2574 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35757 -3.7936 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35758 -2.7781 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35759 -1.3143 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35760 -1.6418 2.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35761 -0.9868 -0.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35762 0.1495 1.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35763 1.1651 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35764 0.7168 -1.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35765 1.7324 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35766 3.1962 -1.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35767 1.2841 -3.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35768 2.6289 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35769 3.0771 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35770 4.5409 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35771 5.5565 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35772 5.1082 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35773 3.6444 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35774 1 2 3 0
35775 2 3 1 0
35776 3 4 2 0
35777 4 5 1 0
35778 5 6 2 0
35779 6 7 1 0
35780 7 8 2 0
35781 8 9 1 0
35782 9 10 2 0
35783 9 11 2 0
35784 9 12 1 0
35785 12 13 1 0
35786 13 14 1 0
35787 14 15 1 0
35788 15 16 2 0
35789 15 17 1 0
35790 13 18 1 0
35791 18 19 2 0
35792 19 20 1 0
35793 20 21 2 0
35794 21 22 1 0
35795 22 23 2 0
35796 8 3 1 0
35797 23 18 1 0
35798 M END
35799 $$$$
35800
35801 RDKit 2D
35802
35803 19 19 0 0 0 0 0 0 0 0999 V2000
35804 5.7223 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35805 4.3766 -0.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35806 3.1299 0.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35807 3.2290 2.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35808 1.7842 0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35809 1.6851 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35810 2.9318 -2.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35811 0.3394 -2.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35812 -0.9073 -1.2850 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35813 -1.7415 -2.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35814 -0.0731 -0.0383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35815 -2.1540 -0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35816 -3.4997 -1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35817 -4.7464 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35818 -4.6473 1.2175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35819 -3.3015 1.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35820 -2.0549 1.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35821 -0.7091 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35822 0.6366 2.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35823 1 2 1 0
35824 2 3 1 0
35825 3 4 1 0
35826 3 5 1 0
35827 5 6 1 0
35828 6 7 1 0
35829 6 8 1 0
35830 8 9 1 0
35831 9 10 2 0
35832 9 11 2 0
35833 9 12 1 0
35834 12 13 2 0
35835 13 14 1 0
35836 14 15 2 0
35837 15 16 1 0
35838 16 17 2 0
35839 17 18 1 0
35840 18 19 3 0
35841 17 12 1 0
35842 M END
35843 $$$$
35844
35845 RDKit 2D
35846
35847 20 20 0 0 0 0 0 0 0 0999 V2000
35848 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35849 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35850 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35851 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35852 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35853 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35854 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35855 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35856 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35857 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35858 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35859 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35860 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35861 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35862 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35863 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35864 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35865 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35866 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35867 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35868 1 2 1 0
35869 2 3 1 0
35870 2 4 1 0
35871 4 5 1 0
35872 5 6 1 0
35873 6 7 1 0
35874 7 8 2 0
35875 7 9 2 0
35876 7 10 1 0
35877 10 11 2 0
35878 11 12 1 0
35879 12 13 2 0
35880 13 14 1 0
35881 14 15 2 0
35882 15 16 1 0
35883 16 17 3 0
35884 5 18 1 0
35885 18 19 2 0
35886 18 20 1 0
35887 15 10 1 0
35888 M END
35889 $$$$
35890
35891 RDKit 2D
35892
35893 21 21 0 0 0 0 0 0 0 0999 V2000
35894 5.1897 -2.1348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35895 3.7168 -1.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35896 2.7344 -2.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35897 3.2263 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35898 1.7535 -0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35899 1.2630 1.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35900 2.2454 2.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35901 1.7550 3.8195 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35902 3.7183 2.1179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35903 0.7711 -1.2827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35904 -0.7018 -0.9986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35905 -0.9858 -2.4715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35906 -0.4178 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35907 -2.1747 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35908 -3.1571 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35909 -4.6299 -1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35910 -5.1204 -0.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35911 -4.1380 0.9870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35912 -2.6651 0.7029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35913 -1.6827 1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35914 -0.7003 2.9700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35915 1 2 1 0
35916 2 3 1 0
35917 2 4 1 0
35918 4 5 1 0
35919 5 6 1 0
35920 6 7 1 0
35921 7 8 2 0
35922 7 9 1 0
35923 5 10 1 0
35924 10 11 1 0
35925 11 12 2 0
35926 11 13 2 0
35927 11 14 1 0
35928 14 15 2 0
35929 15 16 1 0
35930 16 17 2 0
35931 17 18 1 0
35932 18 19 2 0
35933 19 20 1 0
35934 20 21 3 0
35935 19 14 1 0
35936 M END
35937 $$$$
35938
35939 RDKit 2D
35940
35941 18 18 0 0 0 0 0 0 0 0999 V2000
35942 3.4670 2.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35943 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35944 4.6952 0.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35945 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35946 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35947 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35948 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35949 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35950 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35951 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35952 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35953 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35954 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35955 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35956 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35957 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35958 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35959 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35960 1 2 1 0
35961 2 3 1 0
35962 2 4 1 0
35963 4 5 1 0
35964 5 6 1 0
35965 5 7 1 0
35966 7 8 1 0
35967 8 9 2 0
35968 8 10 2 0
35969 8 11 1 0
35970 11 12 2 0
35971 12 13 1 0
35972 13 14 2 0
35973 14 15 1 0
35974 15 16 2 0
35975 16 17 1 0
35976 17 18 3 0
35977 16 11 1 0
35978 M END
35979 $$$$
35980
35981 RDKit 2D
35982
35983 20 20 0 0 0 0 0 0 0 0999 V2000
35984 0.7801 2.4793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35985 1.1477 1.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35986 1.5154 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35987 2.9587 -0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35988 4.0342 0.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35989 5.4775 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35990 5.8452 -1.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35991 6.5530 0.8445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35992 0.4398 -1.4747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
35993 -1.0034 -1.0660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
35994 -1.4121 -2.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35995 -0.5947 0.3773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
35996 -2.4467 -0.6573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35997 -3.5222 -1.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35998 -4.9655 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35999 -5.3331 0.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36000 -4.2576 1.2057 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36001 -2.8143 0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36002 -1.7388 1.8425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36003 -0.6632 2.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36004 1 2 3 0
36005 2 3 1 0
36006 3 4 1 0
36007 4 5 1 0
36008 5 6 1 0
36009 6 7 2 0
36010 6 8 1 0
36011 3 9 1 0
36012 9 10 1 0
36013 10 11 2 0
36014 10 12 2 0
36015 10 13 1 0
36016 13 14 2 0
36017 14 15 1 0
36018 15 16 2 0
36019 16 17 1 0
36020 17 18 2 0
36021 18 19 1 0
36022 19 20 3 0
36023 18 13 1 0
36024 M END
36025 $$$$
36026
36027 RDKit 2D
36028
36029 21 21 0 0 0 0 0 0 0 0999 V2000
36030 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36031 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36032 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36033 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36034 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36035 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36036 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36037 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36038 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36039 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36040 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36041 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36042 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36043 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36044 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36045 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36046 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36047 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36048 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36049 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36050 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36051 1 2 3 0
36052 2 3 1 0
36053 3 4 2 0
36054 4 5 1 0
36055 5 6 2 0
36056 6 7 1 0
36057 7 8 2 0
36058 8 9 1 0
36059 9 10 2 0
36060 9 11 2 0
36061 9 12 1 0
36062 12 13 1 0
36063 13 14 1 0
36064 14 15 1 0
36065 15 16 1 0
36066 16 17 2 0
36067 16 18 1 0
36068 13 19 1 0
36069 19 20 2 0
36070 19 21 1 0
36071 8 3 1 0
36072 M END
36073 $$$$
36074
36075 RDKit 2D
36076
36077 20 20 0 0 0 0 0 0 0 0999 V2000
36078 2.1782 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36079 1.0891 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36080 1.4378 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36081 2.8756 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36082 3.9647 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36083 5.4025 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36084 5.7512 -1.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36085 6.4916 0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36086 0.3487 -1.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36087 -1.0891 -1.0314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36088 -1.5166 -2.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36089 -0.6616 0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36090 -2.5269 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36091 -3.6160 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36092 -5.0538 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36093 -5.4025 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36094 -4.3134 1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36095 -2.8756 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36096 -1.7865 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36097 -0.6973 2.9178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36098 1 2 2 0
36099 2 3 1 0
36100 3 4 1 0
36101 4 5 1 0
36102 5 6 1 0
36103 6 7 2 0
36104 6 8 1 0
36105 3 9 1 0
36106 9 10 1 0
36107 10 11 2 0
36108 10 12 2 0
36109 10 13 1 0
36110 13 14 2 0
36111 14 15 1 0
36112 15 16 2 0
36113 16 17 1 0
36114 17 18 2 0
36115 18 19 1 0
36116 19 20 3 0
36117 18 13 1 0
36118 M END
36119 $$$$
36120
36121 RDKit 2D
36122
36123 19 19 0 0 0 0 0 0 0 0999 V2000
36124 5.1799 1.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36125 3.7287 1.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36126 2.6744 2.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36127 3.3319 -0.2591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36128 1.8808 -0.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36129 1.4840 -2.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36130 2.5384 -3.1522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36131 0.0328 -2.4649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36132 -1.0215 -1.3980 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36133 -2.0885 -2.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36134 0.0454 -0.3436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36135 -2.0759 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36136 -3.5271 -0.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36137 -4.5814 0.3562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36138 -4.1846 1.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36139 -2.7335 2.1824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36140 -1.6791 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36141 -0.2279 1.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36142 1.2232 1.8748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36143 1 2 1 0
36144 2 3 1 0
36145 2 4 1 0
36146 4 5 1 0
36147 5 6 1 0
36148 6 7 1 0
36149 6 8 1 0
36150 8 9 1 0
36151 9 10 2 0
36152 9 11 2 0
36153 9 12 1 0
36154 12 13 2 0
36155 13 14 1 0
36156 14 15 2 0
36157 15 16 1 0
36158 16 17 2 0
36159 17 18 1 0
36160 18 19 3 0
36161 17 12 1 0
36162 M END
36163 $$$$
36164
36165 RDKit 2D
36166
36167 22 22 0 0 0 0 0 0 0 0999 V2000
36168 -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36169 -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36170 -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36171 -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36172 -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36173 -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36174 -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36175 -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36176 -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36177 -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36178 -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36179 -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36180 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36181 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36182 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36183 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36184 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36185 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36186 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36187 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36188 -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36189 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36190 1 2 3 0
36191 2 3 1 0
36192 3 4 2 0
36193 4 5 1 0
36194 5 6 2 0
36195 6 7 1 0
36196 7 8 2 0
36197 8 9 1 0
36198 9 10 2 0
36199 9 11 2 0
36200 9 12 1 0
36201 12 13 1 0
36202 13 14 1 0
36203 14 15 1 0
36204 15 16 1 0
36205 16 17 1 0
36206 17 18 2 0
36207 17 19 1 0
36208 13 20 1 0
36209 20 21 2 0
36210 20 22 1 0
36211 8 3 1 0
36212 M END
36213 $$$$
36214
36215 RDKit 2D
36216
36217 20 20 0 0 0 0 0 0 0 0999 V2000
36218 5.3672 2.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36219 4.8404 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36220 5.7933 -0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36221 3.3607 0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36222 2.8339 -0.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36223 1.3542 -0.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36224 0.8274 -2.2328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36225 1.7802 -3.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36226 -0.6523 -2.4788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36227 -1.6052 -1.3203 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36228 -2.7637 -2.2732 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36229 -0.4467 -0.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36230 -2.5581 -0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36231 -4.0378 -0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36232 -4.9907 0.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36233 -4.4638 2.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36234 -2.9841 2.4010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36235 -2.0313 1.2426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36236 -0.5516 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36237 0.9281 1.7345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36238 1 2 1 0
36239 2 3 1 0
36240 2 4 1 0
36241 4 5 1 0
36242 5 6 1 0
36243 6 7 1 0
36244 7 8 1 0
36245 7 9 1 0
36246 9 10 1 0
36247 10 11 2 0
36248 10 12 2 0
36249 10 13 1 0
36250 13 14 2 0
36251 14 15 1 0
36252 15 16 2 0
36253 16 17 1 0
36254 17 18 2 0
36255 18 19 1 0
36256 19 20 3 0
36257 18 13 1 0
36258 M END
36259 $$$$
36260
36261 RDKit 2D
36262
36263 22 22 0 0 0 0 0 0 0 0999 V2000
36264 8.5861 0.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36265 7.4270 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36266 6.0229 0.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36267 4.8638 -0.8188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36268 3.4597 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36269 2.3006 -1.2432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36270 0.8965 -0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36271 -0.2626 -1.6676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36272 -1.6667 -1.1398 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36273 -2.1944 -2.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36274 -1.1389 0.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36275 -3.0708 -0.6121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36276 -4.2298 -1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36277 -5.6339 -1.0365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36278 -5.8790 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36279 -4.7199 1.3955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36280 -3.3158 0.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36281 -2.1567 1.8199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36282 -0.9976 2.7720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36283 0.6515 0.7644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36284 -0.7526 1.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36285 1.8106 1.7165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36286 1 2 1 0
36287 2 3 1 0
36288 3 4 1 0
36289 4 5 1 0
36290 5 6 1 0
36291 6 7 1 0
36292 7 8 1 0
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36294 9 10 2 0
36295 9 11 2 0
36296 9 12 1 0
36297 12 13 2 0
36298 13 14 1 0
36299 14 15 2 0
36300 15 16 1 0
36301 16 17 2 0
36302 17 18 1 0
36303 18 19 3 0
36304 7 20 1 0
36305 20 21 2 0
36306 20 22 1 0
36307 17 12 1 0
36308 M END
36309 $$$$
36310
36311 RDKit 2D
36312
36313 21 21 0 0 0 0 0 0 0 0999 V2000
36314 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36315 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36316 5.2881 -0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36317 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36318 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36319 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36320 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36321 -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36322 -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36323 -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36324 -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36325 -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36326 -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36327 -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36328 -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36329 -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36330 -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36331 -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36332 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36333 -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36334 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36335 1 2 1 0
36336 2 3 1 0
36337 3 4 1 0
36338 4 5 1 0
36339 5 6 1 0
36340 6 7 1 0
36341 7 8 1 0
36342 8 9 2 0
36343 8 10 2 0
36344 8 11 1 0
36345 11 12 2 0
36346 12 13 1 0
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36349 15 16 2 0
36350 16 17 1 0
36351 17 18 3 0
36352 6 19 1 0
36353 19 20 2 0
36354 19 21 1 0
36355 16 11 1 0
36356 M END
36357 $$$$
36358
36359 RDKit 2D
36360
36361 19 19 0 0 0 0 0 0 0 0999 V2000
36362 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36363 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36364 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36365 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36366 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36367 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36368 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36369 -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36370 -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36371 -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36372 -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36373 -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36374 -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36375 -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36376 -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36377 -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36378 -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36379 -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36380 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36381 1 2 1 0
36382 2 3 1 0
36383 3 4 1 0
36384 4 5 1 0
36385 5 6 1 0
36386 6 7 1 0
36387 6 8 1 0
36388 8 9 1 0
36389 9 10 2 0
36390 9 11 2 0
36391 9 12 1 0
36392 12 13 2 0
36393 13 14 1 0
36394 14 15 2 0
36395 15 16 1 0
36396 16 17 2 0
36397 17 18 1 0
36398 18 19 3 0
36399 17 12 1 0
36400 M END
36401 $$$$
36402
36403 RDKit 2D
36404
36405 21 21 0 0 0 0 0 0 0 0999 V2000
36406 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36407 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36408 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36409 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36410 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36411 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36412 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36413 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36414 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36415 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36416 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36417 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36418 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36419 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36420 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36421 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36422 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36423 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36424 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36425 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36426 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36427 1 2 3 0
36428 2 3 1 0
36429 3 4 2 0
36430 4 5 1 0
36431 5 6 2 0
36432 6 7 1 0
36433 7 8 2 0
36434 8 9 1 0
36435 9 10 2 0
36436 9 11 2 0
36437 9 12 1 0
36438 12 13 1 0
36439 13 14 1 0
36440 14 15 1 0
36441 15 16 1 0
36442 16 17 1 0
36443 17 18 1 0
36444 13 19 1 0
36445 19 20 2 0
36446 19 21 1 0
36447 8 3 1 0
36448 M END
36449 $$$$
36450
36451 RDKit 2D
36452
36453 21 21 0 0 0 0 0 0 0 0999 V2000
36454 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36455 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36456 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36457 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36458 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36459 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36460 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36461 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36462 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36463 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36464 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36465 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36466 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36467 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36468 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36469 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36470 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36471 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36472 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36473 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36474 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36475 1 2 3 0
36476 2 3 1 0
36477 3 4 2 0
36478 4 5 1 0
36479 5 6 2 0
36480 6 7 1 0
36481 7 8 2 0
36482 8 9 1 0
36483 9 10 2 0
36484 9 11 2 0
36485 9 12 1 0
36486 12 13 1 0
36487 13 14 1 0
36488 14 15 1 0
36489 15 16 1 0
36490 16 17 1 0
36491 17 18 1 0
36492 17 19 1 0
36493 19 20 2 0
36494 19 21 1 0
36495 8 3 1 0
36496 M END
36497 $$$$
36498
36499 RDKit 2D
36500
36501 20 20 0 0 0 0 0 0 0 0999 V2000
36502 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36503 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36504 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36505 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36506 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36507 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36508 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36509 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36510 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36511 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36512 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36513 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36514 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36515 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36516 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36517 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36518 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36519 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36520 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36521 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36522 1 2 1 0
36523 2 3 1 0
36524 3 4 1 0
36525 4 5 1 0
36526 5 6 1 0
36527 6 7 1 0
36528 7 8 2 0
36529 7 9 2 0
36530 7 10 1 0
36531 10 11 2 0
36532 11 12 1 0
36533 12 13 2 0
36534 13 14 1 0
36535 14 15 2 0
36536 15 16 1 0
36537 16 17 3 0
36538 5 18 1 0
36539 18 19 2 0
36540 18 20 1 0
36541 15 10 1 0
36542 M END
36543 $$$$
36544
36545 RDKit 2D
36546
36547 19 19 0 0 0 0 0 0 0 0999 V2000
36548 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36549 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36550 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36551 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36552 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36553 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36554 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36555 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36556 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36557 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36558 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36559 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36560 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36561 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36562 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36563 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36564 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36565 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36566 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36567 1 2 1 0
36568 2 3 1 0
36569 3 4 1 0
36570 4 5 1 0
36571 5 6 1 0
36572 6 7 2 0
36573 6 8 2 0
36574 6 9 1 0
36575 9 10 2 0
36576 10 11 1 0
36577 11 12 2 0
36578 12 13 1 0
36579 13 14 2 0
36580 14 15 1 0
36581 15 16 3 0
36582 4 17 1 0
36583 17 18 2 0
36584 17 19 1 0
36585 14 9 1 0
36586 M END
36587 $$$$
36588
36589 RDKit 2D
36590
36591 17 17 0 0 0 0 0 0 0 0999 V2000
36592 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36593 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36594 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36595 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36596 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36597 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36598 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36599 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36600 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36601 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36602 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36603 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36604 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36605 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36606 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36607 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36608 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36609 1 2 1 0
36610 2 3 1 0
36611 3 4 1 0
36612 4 5 1 0
36613 4 6 1 0
36614 6 7 1 0
36615 7 8 2 0
36616 7 9 2 0
36617 7 10 1 0
36618 10 11 2 0
36619 11 12 1 0
36620 12 13 2 0
36621 13 14 1 0
36622 14 15 2 0
36623 15 16 1 0
36624 16 17 3 0
36625 15 10 1 0
36626 M END
36627 $$$$
36628
36629 RDKit 2D
36630
36631 22 23 0 0 0 0 0 0 0 0999 V2000
36632 -0.0745 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36633 0.5941 1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36634 2.0912 1.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36635 2.7598 -0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36636 4.2569 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36637 4.9254 -1.5464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36638 6.4226 -1.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36639 7.2512 -0.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36640 6.5827 0.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36641 5.0855 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36642 -0.2345 0.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36643 -1.7317 0.1661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36644 -1.6393 1.6632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36645 -1.8241 -1.3311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36646 -3.2288 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36647 -3.8974 1.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36648 -5.3945 1.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36649 -6.2231 0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36650 -5.5546 -0.8995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36651 -4.0575 -0.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36652 -3.3889 -2.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36653 -2.7204 -3.6775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36654 1 2 1 0
36655 2 3 1 0
36656 3 4 1 0
36657 4 5 1 0
36658 5 6 2 0
36659 6 7 1 0
36660 7 8 2 0
36661 8 9 1 0
36662 9 10 2 0
36663 2 11 1 0
36664 11 12 1 0
36665 12 13 2 0
36666 12 14 2 0
36667 12 15 1 0
36668 15 16 2 0
36669 16 17 1 0
36670 17 18 2 0
36671 18 19 1 0
36672 19 20 2 0
36673 20 21 1 0
36674 21 22 3 0
36675 10 5 1 0
36676 20 15 1 0
36677 M END
36678 $$$$
36679
36680 RDKit 2D
36681
36682 18 18 0 0 0 0 0 0 0 0999 V2000
36683 4.7416 -0.9913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36684 3.4784 -1.8002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36685 2.1463 -1.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36686 2.0773 0.3876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36687 3.3404 1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36688 3.2714 2.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36689 0.8831 -1.9197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36690 -0.4491 -1.2303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36691 -1.1385 -2.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36692 0.2404 0.1019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36693 -1.7812 -0.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36694 -3.0444 -1.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36695 -4.3766 -0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36696 -4.4456 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36697 -3.1824 1.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36698 -1.8502 0.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36699 -0.5871 1.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36700 0.6761 2.5755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36701 1 2 1 0
36702 2 3 1 0
36703 3 4 1 0
36704 4 5 1 0
36705 5 6 1 0
36706 3 7 1 0
36707 7 8 1 0
36708 8 9 2 0
36709 8 10 2 0
36710 8 11 1 0
36711 11 12 2 0
36712 12 13 1 0
36713 13 14 2 0
36714 14 15 1 0
36715 15 16 2 0
36716 16 17 1 0
36717 17 18 3 0
36718 16 11 1 0
36719 M END
36720 $$$$
36721
36722 RDKit 2D
36723
36724 18 18 0 0 0 0 0 0 0 0999 V2000
36725 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36726 5.6794 -0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36727 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36728 3.9994 1.4037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36729 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36730 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36731 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36732 -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36733 -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36734 -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36735 -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36736 -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36737 -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36738 -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36739 -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36740 -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36741 -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36742 -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36743 1 2 1 0
36744 2 3 1 0
36745 3 4 1 0
36746 3 5 1 0
36747 5 6 1 0
36748 6 7 1 0
36749 7 8 1 0
36750 8 9 2 0
36751 8 10 2 0
36752 8 11 1 0
36753 11 12 2 0
36754 12 13 1 0
36755 13 14 2 0
36756 14 15 1 0
36757 15 16 2 0
36758 16 17 1 0
36759 17 18 3 0
36760 16 11 1 0
36761 M END
36762 $$$$
36763
36764 RDKit 2D
36765
36766 19 19 0 0 0 0 0 0 0 0999 V2000
36767 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36768 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36769 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36770 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36771 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36772 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36773 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36774 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36775 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36776 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36777 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36778 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36779 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36780 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36781 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36782 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36783 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36784 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36785 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36786 1 2 3 0
36787 2 3 1 0
36788 3 4 2 0
36789 4 5 1 0
36790 5 6 2 0
36791 6 7 1 0
36792 7 8 2 0
36793 8 9 1 0
36794 9 10 2 0
36795 9 11 2 0
36796 9 12 1 0
36797 12 13 1 0
36798 13 14 1 0
36799 14 15 1 0
36800 15 16 1 0
36801 13 17 1 0
36802 17 18 2 0
36803 17 19 1 0
36804 8 3 1 0
36805 M END
36806 $$$$
36807
36808 RDKit 2D
36809
36810 18 18 0 0 0 0 0 0 0 0999 V2000
36811 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36812 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36813 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36814 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36815 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36816 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36817 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36818 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36819 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36820 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36821 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36822 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36823 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36824 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36825 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36826 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36827 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36828 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36829 1 2 1 0
36830 2 3 1 0
36831 3 4 1 0
36832 4 5 1 0
36833 5 6 2 0
36834 5 7 2 0
36835 5 8 1 0
36836 8 9 2 0
36837 9 10 1 0
36838 10 11 2 0
36839 11 12 1 0
36840 12 13 2 0
36841 13 14 1 0
36842 14 15 3 0
36843 3 16 1 0
36844 16 17 2 0
36845 16 18 1 0
36846 13 8 1 0
36847 M END
36848 $$$$
36849
36850 RDKit 2D
36851
36852 17 17 0 0 0 0 0 0 0 0999 V2000
36853 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36854 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36855 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36856 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36857 3.3703 1.7201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36858 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36859 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36860 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36861 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36862 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36863 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36864 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36865 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36866 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36867 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36868 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36869 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36870 1 2 1 0
36871 2 3 1 0
36872 3 4 1 0
36873 4 5 1 0
36874 3 6 1 0
36875 6 7 1 0
36876 7 8 2 0
36877 7 9 2 0
36878 7 10 1 0
36879 10 11 2 0
36880 11 12 1 0
36881 12 13 2 0
36882 13 14 1 0
36883 14 15 2 0
36884 15 16 1 0
36885 16 17 3 0
36886 15 10 1 0
36887 M END
36888 $$$$
36889
36890 RDKit 2D
36891
36892 16 16 0 0 0 0 0 0 0 0999 V2000
36893 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36894 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36895 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36896 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36897 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36898 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36899 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36900 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36901 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36902 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36903 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36904 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36905 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36906 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36907 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36908 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36909 1 2 1 0
36910 2 3 1 0
36911 3 4 1 0
36912 3 5 1 0
36913 5 6 1 0
36914 6 7 2 0
36915 6 8 2 0
36916 6 9 1 0
36917 9 10 2 0
36918 10 11 1 0
36919 11 12 2 0
36920 12 13 1 0
36921 13 14 2 0
36922 14 15 1 0
36923 15 16 3 0
36924 14 9 1 0
36925 M END
36926 $$$$
36927
36928 RDKit 2D
36929
36930 21 22 0 0 0 0 0 0 0 0999 V2000
36931 -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36932 -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36933 -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36934 -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36935 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36936 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36937 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36938 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36939 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36940 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36941 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36942 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36943 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36944 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36945 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36946 -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36947 -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36948 -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36949 -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36950 -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36951 -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36952 1 2 1 0
36953 2 3 1 0
36954 3 4 1 0
36955 4 5 1 0
36956 5 6 2 0
36957 5 7 2 0
36958 5 8 1 0
36959 8 9 2 0
36960 9 10 1 0
36961 10 11 2 0
36962 11 12 1 0
36963 12 13 2 0
36964 13 14 1 0
36965 14 15 3 0
36966 3 16 1 0
36967 16 17 2 0
36968 17 18 1 0
36969 18 19 2 0
36970 19 20 1 0
36971 20 21 2 0
36972 13 8 1 0
36973 21 16 1 0
36974 M END
36975 $$$$
36976
36977 RDKit 2D
36978
36979 19 19 0 0 0 0 0 0 0 0999 V2000
36980 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36981 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36982 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36983 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36984 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36985 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
36986 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36987 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36988 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36989 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36990 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36991 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36992 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36993 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36994 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36995 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36996 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36997 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36998 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
36999 1 2 2 0
37000 2 3 1 0
37001 3 4 1 0
37002 4 5 1 0
37003 5 6 1 0
37004 6 7 2 0
37005 6 8 2 0
37006 6 9 1 0
37007 9 10 2 0
37008 10 11 1 0
37009 11 12 2 0
37010 12 13 1 0
37011 13 14 2 0
37012 14 15 1 0
37013 15 16 3 0
37014 4 17 1 0
37015 17 18 2 0
37016 17 19 1 0
37017 14 9 1 0
37018 M END
37019 $$$$
37020
37021 RDKit 2D
37022
37023 23 24 0 0 0 0 0 0 0 0999 V2000
37024 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37025 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37026 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37027 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37028 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37029 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37030 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37031 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37032 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37033 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37034 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37035 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37036 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37037 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37038 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37039 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37040 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37041 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37042 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37043 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37044 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37045 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37046 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37047 1 2 3 0
37048 2 3 1 0
37049 3 4 2 0
37050 4 5 1 0
37051 5 6 2 0
37052 6 7 1 0
37053 7 8 2 0
37054 8 9 1 0
37055 9 10 2 0
37056 9 11 2 0
37057 9 12 1 0
37058 12 13 1 0
37059 13 14 1 0
37060 14 15 1 0
37061 15 16 2 0
37062 16 17 1 0
37063 17 18 2 0
37064 18 19 1 0
37065 19 20 2 0
37066 13 21 1 0
37067 21 22 2 0
37068 21 23 1 0
37069 8 3 1 0
37070 20 15 1 0
37071 M END
37072 $$$$
37073
37074 RDKit 2D
37075
37076 21 22 0 0 0 0 0 0 0 0999 V2000
37077 0.0263 -2.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37078 1.0282 -1.3548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37079 2.4959 -1.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37080 3.4979 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37081 4.9656 -0.8577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37082 5.9676 0.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37083 5.5018 1.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37084 4.0341 1.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37085 3.0321 0.8777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37086 0.5625 0.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37087 -0.9052 0.3806 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37088 -1.2148 -1.0871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37089 -0.5956 1.8483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37090 -2.3729 0.6902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37091 -2.8387 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37092 -4.3064 2.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37093 -5.3083 1.3093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37094 -4.8426 -0.1165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37095 -3.3749 -0.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37096 -2.9091 -1.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37097 -2.4434 -3.2778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37098 1 2 1 0
37099 2 3 1 0
37100 3 4 1 0
37101 4 5 2 0
37102 5 6 1 0
37103 6 7 2 0
37104 7 8 1 0
37105 8 9 2 0
37106 2 10 1 0
37107 10 11 1 0
37108 11 12 2 0
37109 11 13 2 0
37110 11 14 1 0
37111 14 15 2 0
37112 15 16 1 0
37113 16 17 2 0
37114 17 18 1 0
37115 18 19 2 0
37116 19 20 1 0
37117 20 21 3 0
37118 9 4 1 0
37119 19 14 1 0
37120 M END
37121 $$$$
37122
37123 RDKit 2D
37124
37125 22 23 0 0 0 0 0 0 0 0999 V2000
37126 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37127 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37128 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37129 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37130 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37131 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37132 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37133 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37134 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37135 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37136 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37137 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37138 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37139 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37140 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37141 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37142 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37143 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37144 3.8055 -0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37145 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37146 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37147 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37148 1 2 3 0
37149 2 3 1 0
37150 3 4 2 0
37151 4 5 1 0
37152 5 6 2 0
37153 6 7 1 0
37154 7 8 2 0
37155 8 9 1 0
37156 9 10 2 0
37157 9 11 2 0
37158 9 12 1 0
37159 12 13 1 0
37160 13 14 1 0
37161 14 15 1 0
37162 15 16 1 0
37163 16 17 1 0
37164 17 18 1 0
37165 18 19 1 0
37166 13 20 1 0
37167 20 21 2 0
37168 20 22 1 0
37169 8 3 1 0
37170 19 15 1 0
37171 M END
37172 $$$$
37173
37174 RDKit 2D
37175
37176 16 16 0 0 0 0 0 0 0 0999 V2000
37177 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37178 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37179 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37180 3.7255 1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37181 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37182 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37183 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37184 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37185 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37186 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37187 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37188 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37189 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37190 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37191 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37192 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37193 1 2 1 0
37194 2 3 1 0
37195 3 4 1 0
37196 2 5 1 0
37197 5 6 1 0
37198 6 7 2 0
37199 6 8 2 0
37200 6 9 1 0
37201 9 10 2 0
37202 10 11 1 0
37203 11 12 2 0
37204 12 13 1 0
37205 13 14 2 0
37206 14 15 1 0
37207 15 16 3 0
37208 14 9 1 0
37209 M END
37210 $$$$
37211
37212 RDKit 2D
37213
37214 16 16 0 0 0 0 0 0 0 0999 V2000
37215 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37216 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37217 4.5496 -1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37218 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37219 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37220 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37221 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37222 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37223 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37224 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37225 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37226 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37227 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37228 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37229 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37230 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37231 1 2 1 0
37232 2 3 1 0
37233 2 4 1 0
37234 4 5 1 0
37235 5 6 1 0
37236 6 7 2 0
37237 6 8 2 0
37238 6 9 1 0
37239 9 10 2 0
37240 10 11 1 0
37241 11 12 2 0
37242 12 13 1 0
37243 13 14 2 0
37244 14 15 1 0
37245 15 16 3 0
37246 14 9 1 0
37247 M END
37248 $$$$
37249
37250 RDKit 2D
37251
37252 19 19 0 0 0 0 0 0 0 0999 V2000
37253 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37254 4.6248 -0.1648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37255 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37256 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37257 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37258 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37259 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37260 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37261 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37262 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37263 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37264 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37265 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37266 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37267 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37268 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37269 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37270 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37271 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37272 1 2 1 0
37273 2 3 1 0
37274 3 4 1 0
37275 4 5 1 0
37276 5 6 1 0
37277 6 7 2 0
37278 6 8 2 0
37279 6 9 1 0
37280 9 10 2 0
37281 10 11 1 0
37282 11 12 2 0
37283 12 13 1 0
37284 13 14 2 0
37285 14 15 1 0
37286 15 16 3 0
37287 4 17 1 0
37288 17 18 2 0
37289 17 19 1 0
37290 14 9 1 0
37291 M END
37292 $$$$
37293
37294 RDKit 2D
37295
37296 17 17 0 0 0 0 0 0 0 0999 V2000
37297 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37298 3.6925 0.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37299 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37300 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37301 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37302 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37303 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37304 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37305 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37306 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37307 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37308 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37309 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37310 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37311 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37312 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37313 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37314 1 2 1 0
37315 2 3 1 0
37316 3 4 1 0
37317 4 5 1 0
37318 4 6 1 0
37319 6 7 1 0
37320 7 8 2 0
37321 7 9 2 0
37322 7 10 1 0
37323 10 11 2 0
37324 11 12 1 0
37325 12 13 2 0
37326 13 14 1 0
37327 14 15 2 0
37328 15 16 1 0
37329 16 17 3 0
37330 15 10 1 0
37331 M END
37332 $$$$
37333
37334 RDKit 2D
37335
37336 18 18 0 0 0 0 0 0 0 0999 V2000
37337 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37338 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37339 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37340 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37341 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37342 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37343 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37344 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37345 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37346 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37347 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37348 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37349 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37350 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37351 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37352 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37353 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37354 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37355 1 2 3 0
37356 2 3 1 0
37357 3 4 2 0
37358 4 5 1 0
37359 5 6 2 0
37360 6 7 1 0
37361 7 8 2 0
37362 8 9 1 0
37363 9 10 2 0
37364 9 11 2 0
37365 9 12 1 0
37366 12 13 1 0
37367 13 14 1 0
37368 14 15 1 0
37369 13 16 1 0
37370 16 17 2 0
37371 16 18 1 0
37372 8 3 1 0
37373 M END
37374 $$$$
37375
37376 RDKit 2D
37377
37378 18 18 0 0 0 0 0 0 0 0999 V2000
37379 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37380 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37381 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37382 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37383 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37384 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37385 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37386 -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37387 -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37388 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37389 -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37390 -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37391 -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37392 -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37393 -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37394 -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37395 -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37396 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37397 1 2 1 0
37398 2 3 1 0
37399 2 4 1 0
37400 4 5 1 0
37401 5 6 1 0
37402 4 7 1 0
37403 7 8 1 0
37404 8 9 2 0
37405 8 10 2 0
37406 8 11 1 0
37407 11 12 2 0
37408 12 13 1 0
37409 13 14 2 0
37410 14 15 1 0
37411 15 16 2 0
37412 16 17 1 0
37413 17 18 3 0
37414 16 11 1 0
37415 M END
37416 $$$$
37417
37418 RDKit 2D
37419
37420 19 19 0 0 0 0 0 0 0 0999 V2000
37421 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37422 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37423 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37424 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37425 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37426 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37427 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37428 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37429 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37430 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37431 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37432 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37433 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37434 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37435 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37436 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37437 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37438 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37439 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37440 1 2 1 0
37441 2 3 1 0
37442 3 4 1 0
37443 4 5 1 0
37444 5 6 1 0
37445 6 7 1 0
37446 5 8 1 0
37447 8 9 1 0
37448 9 10 2 0
37449 9 11 2 0
37450 9 12 1 0
37451 12 13 2 0
37452 13 14 1 0
37453 14 15 2 0
37454 15 16 1 0
37455 16 17 2 0
37456 17 18 1 0
37457 18 19 3 0
37458 17 12 1 0
37459 M END
37460 $$$$
37461
37462 RDKit 2D
37463
37464 18 18 0 0 0 0 0 0 0 0999 V2000
37465 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37466 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37467 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37468 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37469 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37470 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37471 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37472 -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37473 -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37474 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37475 -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37476 -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37477 -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37478 -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37479 -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37480 -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37481 -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37482 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37483 1 2 1 0
37484 2 3 1 0
37485 3 4 1 0
37486 4 5 1 0
37487 5 6 1 0
37488 4 7 1 0
37489 7 8 1 0
37490 8 9 2 0
37491 8 10 2 0
37492 8 11 1 0
37493 11 12 2 0
37494 12 13 1 0
37495 13 14 2 0
37496 14 15 1 0
37497 15 16 2 0
37498 16 17 1 0
37499 17 18 3 0
37500 16 11 1 0
37501 M END
37502 $$$$
37503
37504 RDKit 2D
37505
37506 17 17 0 0 0 0 0 0 0 0999 V2000
37507 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37508 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37509 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37510 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37511 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37512 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37513 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37514 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37515 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37516 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37517 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37518 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37519 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37520 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37521 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37522 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37523 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37524 1 2 1 0
37525 2 3 1 0
37526 3 4 1 0
37527 4 5 1 0
37528 3 6 1 0
37529 6 7 1 0
37530 7 8 2 0
37531 7 9 2 0
37532 7 10 1 0
37533 10 11 2 0
37534 11 12 1 0
37535 12 13 2 0
37536 13 14 1 0
37537 14 15 2 0
37538 15 16 1 0
37539 16 17 3 0
37540 15 10 1 0
37541 M END
37542 $$$$
37543
37544 RDKit 2D
37545
37546 17 17 0 0 0 0 0 0 0 0999 V2000
37547 0.5754 -2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37548 -0.5954 -1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37549 -1.7662 -0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37550 -3.1637 -1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37551 -4.3345 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37552 -4.1079 0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37553 -2.7105 1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37554 -1.5396 0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37555 -0.1422 1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37556 -0.6873 2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37557 0.4030 -0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37558 1.2552 1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37559 2.4261 0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37560 3.8235 1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37561 4.9943 0.3079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37562 2.1995 -0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37563 3.3703 -1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37564 1 2 3 0
37565 2 3 1 0
37566 3 4 2 0
37567 4 5 1 0
37568 5 6 2 0
37569 6 7 1 0
37570 7 8 2 0
37571 8 9 1 0
37572 9 10 2 0
37573 9 11 2 0
37574 9 12 1 0
37575 12 13 1 0
37576 13 14 1 0
37577 14 15 1 0
37578 13 16 1 0
37579 16 17 1 0
37580 8 3 1 0
37581 M END
37582 $$$$
37583
37584 RDKit 2D
37585
37586 16 16 0 0 0 0 0 0 0 0999 V2000
37587 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37588 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37589 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37590 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37591 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37592 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37593 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37594 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37595 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37596 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37597 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37598 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37599 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37600 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37601 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37602 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37603 1 2 1 0
37604 2 3 1 0
37605 3 4 1 0
37606 2 5 1 0
37607 5 6 1 0
37608 6 7 2 0
37609 6 8 2 0
37610 6 9 1 0
37611 9 10 2 0
37612 10 11 1 0
37613 11 12 2 0
37614 12 13 1 0
37615 13 14 2 0
37616 14 15 1 0
37617 15 16 3 0
37618 14 9 1 0
37619 M END
37620 $$$$
37621
37622 RDKit 2D
37623
37624 17 17 0 0 0 0 0 0 0 0999 V2000
37625 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37626 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37627 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37628 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37629 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37630 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37631 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37632 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37633 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37634 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37635 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37636 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37637 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37638 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37639 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37640 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37641 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37642 1 2 1 0
37643 2 3 1 0
37644 3 4 1 0
37645 4 5 2 0
37646 4 6 2 0
37647 4 7 1 0
37648 7 8 2 0
37649 8 9 1 0
37650 9 10 2 0
37651 10 11 1 0
37652 11 12 2 0
37653 12 13 1 0
37654 13 14 3 0
37655 2 15 1 0
37656 15 16 2 0
37657 15 17 1 0
37658 12 7 1 0
37659 M END
37660 $$$$
37661
37662 RDKit 2D
37663
37664 15 15 0 0 0 0 0 0 0 0999 V2000
37665 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37666 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37667 2.6590 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37668 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37669 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37670 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37671 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37672 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37673 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37674 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37675 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37676 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37677 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37678 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37679 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37680 1 2 1 0
37681 2 3 1 0
37682 2 4 1 0
37683 4 5 1 0
37684 5 6 2 0
37685 5 7 2 0
37686 5 8 1 0
37687 8 9 2 0
37688 9 10 1 0
37689 10 11 2 0
37690 11 12 1 0
37691 12 13 2 0
37692 13 14 1 0
37693 14 15 3 0
37694 13 8 1 0
37695 M END
37696 $$$$
37697
37698 RDKit 2D
37699
37700 21 22 0 0 0 0 0 0 0 0999 V2000
37701 -5.2890 -2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37702 -3.8264 -1.6953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37703 -2.8069 -2.7956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37704 -3.3833 -0.2622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37705 -4.4028 0.8381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37706 -3.9596 2.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37707 -2.4970 2.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37708 -1.4775 1.5036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37709 -0.0149 1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37710 1.0046 0.7361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37711 -0.0957 -0.2834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37712 2.1049 1.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37713 2.0241 -0.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37714 1.5810 -1.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37715 2.6005 -2.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37716 4.0631 -2.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37717 4.5062 -1.1317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37718 3.4867 -0.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37719 3.9298 1.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37720 4.3730 2.8347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37721 -1.9207 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37722 1 2 1 0
37723 2 3 1 0
37724 2 4 1 0
37725 4 5 2 0
37726 5 6 1 0
37727 6 7 2 0
37728 7 8 1 0
37729 8 9 1 0
37730 9 10 1 0
37731 10 11 2 0
37732 10 12 2 0
37733 10 13 1 0
37734 13 14 2 0
37735 14 15 1 0
37736 15 16 2 0
37737 16 17 1 0
37738 17 18 2 0
37739 18 19 1 0
37740 19 20 3 0
37741 8 21 2 0
37742 21 4 1 0
37743 18 13 1 0
37744 M END
37745 $$$$
37746
37747 RDKit 2D
37748
37749 21 22 0 0 0 0 0 0 0 0999 V2000
37750 -0.6774 1.4447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37751 -1.1690 0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37752 -0.1876 -1.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37753 1.2855 -0.8240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37754 1.5683 -2.2971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37755 1.0028 0.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37756 2.7586 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37757 3.7401 -1.6756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37758 5.2132 -1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37759 5.7049 0.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37760 4.7234 1.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37761 3.2503 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37762 2.2688 2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37763 1.2874 3.1446 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37764 -2.6421 -0.2553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37765 -3.1338 -1.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37766 -4.6069 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37767 -5.5883 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37768 -5.0967 0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37769 -6.0781 1.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37770 -3.6236 0.8791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37771 1 2 1 0
37772 2 3 1 0
37773 3 4 1 0
37774 4 5 2 0
37775 4 6 2 0
37776 4 7 1 0
37777 7 8 2 0
37778 8 9 1 0
37779 9 10 2 0
37780 10 11 1 0
37781 11 12 2 0
37782 12 13 1 0
37783 13 14 3 0
37784 2 15 1 0
37785 15 16 2 0
37786 16 17 1 0
37787 17 18 2 0
37788 18 19 1 0
37789 19 20 1 0
37790 19 21 2 0
37791 12 7 1 0
37792 21 15 1 0
37793 M END
37794 $$$$
37795
37796 RDKit 2D
37797
37798 21 22 0 0 0 0 0 0 0 0999 V2000
37799 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37800 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37801 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37802 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37803 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37804 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37805 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37806 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37807 -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37808 -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37809 -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37810 -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37811 -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37812 -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37813 -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37814 -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37815 -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37816 -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37817 -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37818 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37819 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37820 1 2 1 0
37821 2 3 2 0
37822 3 4 1 0
37823 4 5 2 0
37824 5 6 1 0
37825 6 7 1 0
37826 6 8 1 0
37827 8 9 1 0
37828 9 10 2 0
37829 9 11 2 0
37830 9 12 1 0
37831 12 13 2 0
37832 13 14 1 0
37833 14 15 2 0
37834 15 16 1 0
37835 16 17 2 0
37836 17 18 1 0
37837 18 19 3 0
37838 5 20 1 0
37839 20 21 2 0
37840 21 2 1 0
37841 17 12 1 0
37842 M END
37843 $$$$
37844
37845 RDKit 2D
37846
37847 20 21 0 0 0 0 0 0 0 0999 V2000
37848 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37849 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37850 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37851 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37852 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37853 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37854 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37855 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37856 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37857 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37858 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37859 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37860 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37861 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37862 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37863 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37864 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37865 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37866 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37867 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37868 1 2 1 0
37869 2 3 1 0
37870 3 4 1 0
37871 4 5 2 0
37872 4 6 2 0
37873 4 7 1 0
37874 7 8 2 0
37875 8 9 1 0
37876 9 10 2 0
37877 10 11 1 0
37878 11 12 2 0
37879 12 13 1 0
37880 13 14 3 0
37881 2 15 1 0
37882 15 16 2 0
37883 16 17 1 0
37884 17 18 2 0
37885 18 19 1 0
37886 19 20 2 0
37887 12 7 1 0
37888 20 15 1 0
37889 M END
37890 $$$$
37891
37892 RDKit 2D
37893
37894 20 21 0 0 0 0 0 0 0 0999 V2000
37895 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37896 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37897 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37898 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37899 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37900 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37901 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37902 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37903 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37904 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37905 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37906 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37907 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37908 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37909 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37910 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37911 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37912 -5.9242 -0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37913 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37914 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37915 1 2 1 0
37916 2 3 1 0
37917 3 4 1 0
37918 4 5 2 0
37919 4 6 2 0
37920 4 7 1 0
37921 7 8 2 0
37922 8 9 1 0
37923 9 10 2 0
37924 10 11 1 0
37925 11 12 2 0
37926 12 13 1 0
37927 13 14 3 0
37928 2 15 1 0
37929 15 16 2 0
37930 16 17 1 0
37931 17 18 2 0
37932 18 19 1 0
37933 19 20 2 0
37934 12 7 1 0
37935 20 15 1 0
37936 M END
37937 $$$$
37938
37939 RDKit 2D
37940
37941 24 26 0 0 0 0 0 0 0 0999 V2000
37942 -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37943 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37944 -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37945 -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
37946 -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37947 -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37948 -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37949 -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37950 -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37951 -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37952 -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37953 -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37954 -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37955 -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37956 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37957 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37958 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37959 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37960 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37961 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37962 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37963 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37964 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37965 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37966 1 2 1 0
37967 2 3 1 0
37968 3 4 1 0
37969 4 5 2 0
37970 4 6 2 0
37971 4 7 1 0
37972 7 8 2 0
37973 8 9 1 0
37974 9 10 2 0
37975 10 11 1 0
37976 11 12 2 0
37977 12 13 1 0
37978 13 14 3 0
37979 2 15 1 0
37980 15 16 2 0
37981 16 17 1 0
37982 17 18 2 0
37983 18 19 1 0
37984 19 20 2 0
37985 20 21 1 0
37986 21 22 2 0
37987 22 23 1 0
37988 23 24 2 0
37989 12 7 1 0
37990 24 15 1 0
37991 24 19 1 0
37992 M END
37993 $$$$
37994
37995 RDKit 2D
37996
37997 20 21 0 0 0 0 0 0 0 0999 V2000
37998 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37999 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38000 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38001 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38002 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38003 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38004 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38005 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38006 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38007 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38008 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38009 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38010 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38011 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38012 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38013 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38014 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38015 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38016 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38017 -3.8669 1.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38018 1 2 1 0
38019 2 3 1 0
38020 3 4 1 0
38021 4 5 2 0
38022 4 6 2 0
38023 4 7 1 0
38024 7 8 2 0
38025 8 9 1 0
38026 9 10 2 0
38027 10 11 1 0
38028 11 12 2 0
38029 12 13 1 0
38030 13 14 3 0
38031 2 15 1 0
38032 15 16 2 0
38033 16 17 1 0
38034 17 18 2 0
38035 18 19 1 0
38036 19 20 2 0
38037 12 7 1 0
38038 20 15 1 0
38039 M END
38040 $$$$
38041
38042 RDKit 2D
38043
38044 22 23 0 0 0 0 0 0 0 0999 V2000
38045 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38046 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38047 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38048 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38049 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38050 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38051 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38052 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38053 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38054 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38055 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38056 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38057 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38058 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38059 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38060 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38061 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38062 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38063 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38064 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38065 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38066 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38067 1 2 3 0
38068 2 3 1 0
38069 3 4 2 0
38070 4 5 1 0
38071 5 6 2 0
38072 6 7 1 0
38073 7 8 2 0
38074 8 9 1 0
38075 9 10 2 0
38076 9 11 2 0
38077 9 12 1 0
38078 12 13 1 0
38079 13 14 1 0
38080 14 15 2 0
38081 14 16 1 0
38082 13 17 1 0
38083 17 18 2 0
38084 18 19 1 0
38085 19 20 2 0
38086 20 21 1 0
38087 21 22 2 0
38088 8 3 1 0
38089 22 17 1 0
38090 M END
38091 $$$$
38092
38093 RDKit 2D
38094
38095 22 23 0 0 0 0 0 0 0 0999 V2000
38096 -1.3662 -2.9921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38097 -2.2358 -1.7699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38098 -3.1054 -0.5476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38099 -4.5986 -0.6896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38100 -5.4682 0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38101 -4.8445 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38102 -3.3512 2.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38103 -2.4817 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38104 -0.9884 0.9585 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38105 -1.1304 2.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38106 -0.8464 -0.5348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38107 0.5049 1.1004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38108 1.3744 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38109 0.7507 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38110 -0.7425 -1.6279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38111 1.6203 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38112 2.8677 0.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38113 3.6306 1.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38114 5.0946 0.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38115 6.2193 1.9778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38116 5.2366 -0.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38117 3.8603 -1.1045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38118 1 2 3 0
38119 2 3 1 0
38120 3 4 2 0
38121 4 5 1 0
38122 5 6 2 0
38123 6 7 1 0
38124 7 8 2 0
38125 8 9 1 0
38126 9 10 2 0
38127 9 11 2 0
38128 9 12 1 0
38129 12 13 1 0
38130 13 14 1 0
38131 14 15 2 0
38132 14 16 1 0
38133 13 17 1 0
38134 17 18 2 0
38135 18 19 1 0
38136 19 20 1 0
38137 19 21 2 0
38138 21 22 1 0
38139 8 3 1 0
38140 22 17 1 0
38141 M END
38142 $$$$
38143
38144 RDKit 2D
38145
38146 20 20 0 0 0 0 0 0 0 0999 V2000
38147 6.6277 0.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38148 5.5256 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38149 4.0933 0.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38150 2.9912 -0.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38151 3.3214 -2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38152 1.5590 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38153 1.2288 1.0461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38154 2.3309 2.0637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38155 0.4569 -1.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38156 -0.9754 -0.9889 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38157 -1.4210 -2.4212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38158 -0.5297 0.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38159 -2.4076 -0.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38160 -3.5097 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38161 -4.9420 -1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38162 -5.2722 0.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38163 -4.1701 1.3656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38164 -2.7378 0.9199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38165 -1.6357 1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38166 -0.5336 2.9550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38167 1 2 1 0
38168 2 3 1 0
38169 3 4 1 0
38170 4 5 2 0
38171 4 6 1 0
38172 6 7 1 0
38173 7 8 2 0
38174 6 9 1 0
38175 9 10 1 0
38176 10 11 2 0
38177 10 12 2 0
38178 10 13 1 0
38179 13 14 2 0
38180 14 15 1 0
38181 15 16 2 0
38182 16 17 1 0
38183 17 18 2 0
38184 18 19 1 0
38185 19 20 3 0
38186 18 13 1 0
38187 M END
38188 $$$$
38189
38190 RDKit 2D
38191
38192 22 23 0 0 0 0 0 0 0 0999 V2000
38193 -2.6127 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38194 -3.4809 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38195 -4.9744 -1.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38196 -5.8426 -0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38197 -5.2175 1.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38198 -3.7241 1.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38199 -2.8558 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38200 -1.3624 0.2871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38201 -0.7373 1.6506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38202 0.7562 1.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38203 -0.4941 -0.9361 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38204 0.9993 -0.7957 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38205 0.8589 0.6977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38206 1.1397 -2.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38207 2.4927 -0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38208 3.3610 -1.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38209 4.8544 -1.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38210 5.4796 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38211 4.6113 0.8486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38212 3.1179 0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38213 2.2496 1.9314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38214 1.3813 3.1545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38215 1 2 1 0
38216 2 3 2 0
38217 3 4 1 0
38218 4 5 2 0
38219 5 6 1 0
38220 6 7 2 0
38221 7 8 1 0
38222 8 9 1 0
38223 9 10 2 0
38224 8 11 1 0
38225 11 12 1 0
38226 12 13 2 0
38227 12 14 2 0
38228 12 15 1 0
38229 15 16 2 0
38230 16 17 1 0
38231 17 18 2 0
38232 18 19 1 0
38233 19 20 2 0
38234 20 21 1 0
38235 21 22 3 0
38236 7 2 1 0
38237 20 15 1 0
38238 M END
38239 $$$$
38240
38241 RDKit 2D
38242
38243 22 23 0 0 0 0 0 0 0 0999 V2000
38244 -6.4484 -1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38245 -5.3380 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38246 -5.6561 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38247 -4.5457 2.0136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38248 -3.1171 1.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38249 -2.7990 0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38250 -1.3704 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38251 -1.0523 -1.8331 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38252 0.3762 -2.2905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38253 -0.2600 0.6413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38254 1.1685 0.1838 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38255 0.7111 -1.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38256 1.6260 1.6124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38257 2.5971 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38258 2.9152 -1.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38259 4.3438 -2.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38260 5.4542 -1.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38261 5.1361 0.2774 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38262 3.7075 0.7348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38263 3.3894 2.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38264 3.0713 3.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38265 -3.9094 -0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38266 1 2 1 0
38267 2 3 2 0
38268 3 4 1 0
38269 4 5 2 0
38270 5 6 1 0
38271 6 7 1 0
38272 7 8 1 0
38273 8 9 2 0
38274 7 10 1 0
38275 10 11 1 0
38276 11 12 2 0
38277 11 13 2 0
38278 11 14 1 0
38279 14 15 2 0
38280 15 16 1 0
38281 16 17 2 0
38282 17 18 1 0
38283 18 19 2 0
38284 19 20 1 0
38285 20 21 3 0
38286 6 22 2 0
38287 22 2 1 0
38288 19 14 1 0
38289 M END
38290 $$$$
38291
38292 RDKit 2D
38293
38294 22 23 0 0 0 0 0 0 0 0999 V2000
38295 -1.6694 -3.0942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38296 -2.5199 -1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38297 -3.3703 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38298 -4.8656 -0.7418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38299 -5.7161 0.4938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38300 -5.0713 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38301 -3.5760 1.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38302 -2.7255 0.7313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38303 -1.2302 0.8500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38304 -1.3490 2.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38305 -1.1115 -0.6453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38306 0.2651 0.9688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38307 1.1155 -0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38308 0.4707 -1.6211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38309 1.3212 -2.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38310 2.6108 -0.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38311 3.4613 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38312 4.9566 -1.2649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38313 5.6014 0.0894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38314 4.7509 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38315 5.3957 2.6793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38316 3.2556 1.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38317 1 2 3 0
38318 2 3 1 0
38319 3 4 2 0
38320 4 5 1 0
38321 5 6 2 0
38322 6 7 1 0
38323 7 8 2 0
38324 8 9 1 0
38325 9 10 2 0
38326 9 11 2 0
38327 9 12 1 0
38328 12 13 1 0
38329 13 14 1 0
38330 14 15 2 0
38331 13 16 1 0
38332 16 17 2 0
38333 17 18 1 0
38334 18 19 2 0
38335 19 20 1 0
38336 20 21 1 0
38337 20 22 2 0
38338 8 3 1 0
38339 22 16 1 0
38340 M END
38341 $$$$
38342
38343 RDKit 2D
38344
38345 22 23 0 0 0 0 0 0 0 0999 V2000
38346 -1.2920 -2.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38347 -2.3439 -1.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38348 -3.3957 -0.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38349 -4.8478 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38350 -5.8996 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38351 -5.4994 1.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38352 -4.0474 1.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38353 -2.9955 0.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38354 -1.5435 1.0640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38355 -1.9197 2.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38356 -1.1673 -0.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38357 -0.0914 1.4402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38358 0.9604 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38359 0.5602 -1.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38360 1.6121 -2.1442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38361 3.0641 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38362 3.4643 -0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38363 4.9164 0.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38364 5.9682 -1.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38365 5.3166 1.4995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38366 6.7686 1.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38367 2.4125 0.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38368 1 2 3 0
38369 2 3 1 0
38370 3 4 2 0
38371 4 5 1 0
38372 5 6 2 0
38373 6 7 1 0
38374 7 8 2 0
38375 8 9 1 0
38376 9 10 2 0
38377 9 11 2 0
38378 9 12 1 0
38379 12 13 1 0
38380 13 14 2 0
38381 14 15 1 0
38382 15 16 2 0
38383 16 17 1 0
38384 17 18 1 0
38385 18 19 1 0
38386 18 20 1 0
38387 20 21 2 0
38388 17 22 2 0
38389 8 3 1 0
38390 22 13 1 0
38391 M END
38392 $$$$
38393
38394 RDKit 2D
38395
38396 23 24 0 0 0 0 0 0 0 0999 V2000
38397 -7.5570 -0.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38398 -6.1407 -1.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38399 -5.0046 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38400 -5.2847 1.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38401 -4.1485 2.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38402 -2.7323 1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38403 -2.4522 0.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38404 -1.0360 -0.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38405 -0.7559 -1.7701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38406 0.6603 -2.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38407 0.1002 0.6829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38408 1.5164 0.1886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38409 1.0222 -1.2276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38410 2.0107 1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38411 2.9326 -0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38412 3.2127 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38413 4.6290 -2.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38414 5.7651 -1.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38415 5.4850 0.1795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38416 4.0688 0.6738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38417 3.7887 2.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38418 3.5086 3.6210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38419 -3.5884 -0.7816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38420 1 2 1 0
38421 2 3 1 0
38422 3 4 2 0
38423 4 5 1 0
38424 5 6 2 0
38425 6 7 1 0
38426 7 8 1 0
38427 8 9 1 0
38428 9 10 2 0
38429 8 11 1 0
38430 11 12 1 0
38431 12 13 2 0
38432 12 14 2 0
38433 12 15 1 0
38434 15 16 2 0
38435 16 17 1 0
38436 17 18 2 0
38437 18 19 1 0
38438 19 20 2 0
38439 20 21 1 0
38440 21 22 3 0
38441 7 23 2 0
38442 23 3 1 0
38443 20 15 1 0
38444 M END
38445 $$$$
38446
38447 RDKit 2D
38448
38449 22 23 0 0 0 0 0 0 0 0999 V2000
38450 7.1393 -0.7614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38451 5.6788 -0.4196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38452 4.6525 -1.5135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38453 3.1920 -1.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38454 2.7578 0.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38455 1.2973 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38456 0.8631 2.0418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38457 -0.5975 2.3836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38458 0.2709 -0.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38459 -1.1896 -0.1461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38460 -0.8477 1.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38461 -1.5315 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38462 -2.6501 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38463 -3.0843 1.6316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38464 -4.5448 1.9734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38465 -5.5712 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38466 -5.1370 -0.5563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38467 -3.6764 -0.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38468 -3.2422 -2.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38469 -2.8080 -3.7697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38470 3.7841 1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38471 5.2446 1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38472 1 2 1 0
38473 2 3 2 0
38474 3 4 1 0
38475 4 5 2 0
38476 5 6 1 0
38477 6 7 1 0
38478 7 8 2 0
38479 6 9 1 0
38480 9 10 1 0
38481 10 11 2 0
38482 10 12 2 0
38483 10 13 1 0
38484 13 14 2 0
38485 14 15 1 0
38486 15 16 2 0
38487 16 17 1 0
38488 17 18 2 0
38489 18 19 1 0
38490 19 20 3 0
38491 5 21 1 0
38492 21 22 2 0
38493 22 2 1 0
38494 18 13 1 0
38495 M END
38496 $$$$
38497
38498 RDKit 2D
38499
38500 22 23 0 0 0 0 0 0 0 0999 V2000
38501 -1.5872 -3.0698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38502 -2.5016 -1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38503 -3.4160 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38504 -4.9029 -0.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38505 -5.8173 0.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38506 -5.2447 1.6866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38507 -3.7578 1.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38508 -2.8434 0.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38509 -1.3564 0.8922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38510 -1.5538 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38511 -1.1591 -0.5948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38512 0.1305 1.0895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38513 1.0449 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38514 0.4723 -1.4860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38515 1.3867 -2.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38516 2.5319 0.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38517 3.4463 -1.0913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38518 4.9332 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38519 5.5058 0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38520 6.9928 0.6898 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38521 4.5914 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38522 3.1045 1.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38523 1 2 3 0
38524 2 3 1 0
38525 3 4 2 0
38526 4 5 1 0
38527 5 6 2 0
38528 6 7 1 0
38529 7 8 2 0
38530 8 9 1 0
38531 9 10 2 0
38532 9 11 2 0
38533 9 12 1 0
38534 12 13 1 0
38535 13 14 1 0
38536 14 15 2 0
38537 13 16 1 0
38538 16 17 2 0
38539 17 18 1 0
38540 18 19 2 0
38541 19 20 1 0
38542 19 21 1 0
38543 21 22 2 0
38544 8 3 1 0
38545 22 16 1 0
38546 M END
38547 $$$$
38548
38549 RDKit 2D
38550
38551 22 23 0 0 0 0 0 0 0 0999 V2000
38552 -0.3669 -2.4508 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38553 -1.7136 -1.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38554 -3.0603 -1.1295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38555 -4.3057 -1.9654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38556 -5.6524 -1.3048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38557 -5.7536 0.1918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38558 -4.5082 1.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38559 -3.1615 0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38560 -1.9160 1.2030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38561 -2.7519 2.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38562 -1.0801 -0.0425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38563 -0.6705 2.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38564 0.6762 1.3783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38565 0.7774 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38566 2.1240 -0.7789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38567 3.3695 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38568 4.7162 -0.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38569 4.8174 -2.1002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38570 5.9617 0.2323 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38571 7.3084 -0.4283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38572 3.2683 1.5536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38573 1.9216 2.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38574 1 2 3 0
38575 2 3 1 0
38576 3 4 2 0
38577 4 5 1 0
38578 5 6 2 0
38579 6 7 1 0
38580 7 8 2 0
38581 8 9 1 0
38582 9 10 2 0
38583 9 11 2 0
38584 9 12 1 0
38585 12 13 1 0
38586 13 14 2 0
38587 14 15 1 0
38588 15 16 2 0
38589 16 17 1 0
38590 17 18 1 0
38591 17 19 1 0
38592 19 20 2 0
38593 16 21 1 0
38594 21 22 2 0
38595 8 3 1 0
38596 22 13 1 0
38597 M END
38598 $$$$
38599
38600 RDKit 2D
38601
38602 21 22 0 0 0 0 0 0 0 0999 V2000
38603 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38604 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38605 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38606 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38607 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38608 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38609 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38610 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38611 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38612 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38613 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38614 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38615 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38616 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38617 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38618 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38619 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38620 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38621 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38622 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38623 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38624 1 2 3 0
38625 2 3 1 0
38626 3 4 2 0
38627 4 5 1 0
38628 5 6 2 0
38629 6 7 1 0
38630 7 8 2 0
38631 8 9 1 0
38632 9 10 2 0
38633 9 11 2 0
38634 9 12 1 0
38635 12 13 1 0
38636 13 14 1 0
38637 14 15 2 0
38638 13 16 1 0
38639 16 17 2 0
38640 17 18 1 0
38641 18 19 2 0
38642 19 20 1 0
38643 20 21 2 0
38644 8 3 1 0
38645 21 16 1 0
38646 M END
38647 $$$$
38648
38649 RDKit 2D
38650
38651 21 22 0 0 0 0 0 0 0 0999 V2000
38652 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38653 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38654 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38655 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38656 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38657 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38658 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38659 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38660 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38661 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38662 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38663 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38664 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38665 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38666 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38667 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38668 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38669 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38670 5.8230 0.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38671 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38672 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38673 1 2 3 0
38674 2 3 1 0
38675 3 4 2 0
38676 4 5 1 0
38677 5 6 2 0
38678 6 7 1 0
38679 7 8 2 0
38680 8 9 1 0
38681 9 10 2 0
38682 9 11 2 0
38683 9 12 1 0
38684 12 13 1 0
38685 13 14 1 0
38686 14 15 2 0
38687 13 16 1 0
38688 16 17 2 0
38689 17 18 1 0
38690 18 19 2 0
38691 19 20 1 0
38692 20 21 2 0
38693 8 3 1 0
38694 21 16 1 0
38695 M END
38696 $$$$
38697
38698 RDKit 2D
38699
38700 21 22 0 0 0 0 0 0 0 0999 V2000
38701 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38702 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38703 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38704 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38705 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38706 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38707 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38708 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38709 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38710 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38711 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38712 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38713 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38714 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38715 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38716 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38717 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38718 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38719 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38720 4.8777 1.8430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38721 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38722 1 2 3 0
38723 2 3 1 0
38724 3 4 2 0
38725 4 5 1 0
38726 5 6 2 0
38727 6 7 1 0
38728 7 8 2 0
38729 8 9 1 0
38730 9 10 2 0
38731 9 11 2 0
38732 9 12 1 0
38733 12 13 1 0
38734 13 14 1 0
38735 14 15 2 0
38736 13 16 1 0
38737 16 17 2 0
38738 17 18 1 0
38739 18 19 2 0
38740 19 20 1 0
38741 20 21 2 0
38742 8 3 1 0
38743 21 16 1 0
38744 M END
38745 $$$$
38746
38747 RDKit 2D
38748
38749 21 22 0 0 0 0 0 0 0 0999 V2000
38750 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38751 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38752 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38753 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38754 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38755 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38756 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38757 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38758 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38759 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38760 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38761 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38762 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38763 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38764 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38765 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38766 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38767 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38768 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38769 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38770 3.3965 1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38771 1 2 3 0
38772 2 3 1 0
38773 3 4 2 0
38774 4 5 1 0
38775 5 6 2 0
38776 6 7 1 0
38777 7 8 2 0
38778 8 9 1 0
38779 9 10 2 0
38780 9 11 2 0
38781 9 12 1 0
38782 12 13 1 0
38783 13 14 1 0
38784 14 15 2 0
38785 13 16 1 0
38786 16 17 2 0
38787 17 18 1 0
38788 18 19 2 0
38789 19 20 1 0
38790 20 21 2 0
38791 8 3 1 0
38792 21 16 1 0
38793 M END
38794 $$$$
38795
38796 RDKit 2D
38797
38798 21 22 0 0 0 0 0 0 0 0999 V2000
38799 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38800 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38801 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38802 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38803 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38804 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38805 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38806 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38807 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38808 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38809 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38810 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38811 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38812 0.8432 -1.4315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38813 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38814 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38815 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38816 5.2870 -0.7227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38817 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38818 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38819 3.3965 1.6067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38820 1 2 3 0
38821 2 3 1 0
38822 3 4 2 0
38823 4 5 1 0
38824 5 6 2 0
38825 6 7 1 0
38826 7 8 2 0
38827 8 9 1 0
38828 9 10 2 0
38829 9 11 2 0
38830 9 12 1 0
38831 12 13 1 0
38832 13 14 1 0
38833 14 15 2 0
38834 13 16 1 0
38835 16 17 2 0
38836 17 18 1 0
38837 18 19 2 0
38838 19 20 1 0
38839 20 21 2 0
38840 8 3 1 0
38841 21 16 1 0
38842 M END
38843 $$$$
38844
38845 RDKit 2D
38846
38847 15 15 0 0 0 0 0 0 0 0999 V2000
38848 5.7727 -0.3254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38849 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38850 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38851 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38852 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38853 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38854 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38855 -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38856 -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38857 -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38858 -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38859 -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38860 -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38861 -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38862 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38863 1 2 3 0
38864 2 3 1 0
38865 3 4 1 0
38866 4 5 1 0
38867 5 6 2 0
38868 5 7 2 0
38869 5 8 1 0
38870 8 9 2 0
38871 9 10 1 0
38872 10 11 2 0
38873 11 12 1 0
38874 12 13 2 0
38875 13 14 1 0
38876 14 15 3 0
38877 13 8 1 0
38878 M END
38879 $$$$
38880
38881 RDKit 2D
38882
38883 15 15 0 0 0 0 0 0 0 0999 V2000
38884 5.7727 -0.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38885 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38886 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38887 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38888 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38889 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38890 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38891 -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38892 -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38893 -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38894 -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38895 -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38896 -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38897 -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38898 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38899 1 2 3 0
38900 2 3 1 0
38901 3 4 1 0
38902 4 5 1 0
38903 5 6 2 0
38904 5 7 2 0
38905 5 8 1 0
38906 8 9 2 0
38907 9 10 1 0
38908 10 11 2 0
38909 11 12 1 0
38910 12 13 2 0
38911 13 14 1 0
38912 14 15 3 0
38913 13 8 1 0
38914 M END
38915 $$$$
38916
38917 RDKit 2D
38918
38919 16 16 0 0 0 0 0 0 0 0999 V2000
38920 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38921 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38922 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38923 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38924 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38925 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38926 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38927 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38928 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38929 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38930 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38931 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38932 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38933 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38934 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38935 4.9771 -1.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38936 1 2 3 0
38937 2 3 1 0
38938 3 4 2 0
38939 4 5 1 0
38940 5 6 2 0
38941 6 7 1 0
38942 7 8 2 0
38943 8 9 1 0
38944 9 10 2 0
38945 9 11 2 0
38946 9 12 1 0
38947 12 13 1 0
38948 13 14 1 0
38949 14 15 2 0
38950 14 16 1 0
38951 8 3 1 0
38952 M END
38953 $$$$
38954
38955 RDKit 2D
38956
38957 19 19 0 0 0 0 0 0 0 0999 V2000
38958 3.2456 2.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38959 3.1907 0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38960 3.1358 -0.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38961 4.4065 -1.7471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38962 4.6897 0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38963 5.3916 -0.8316 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38964 1.6917 0.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38965 0.8947 -0.6669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38966 -0.6043 -0.6119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38967 -0.6593 -2.1109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38968 -0.5494 0.8871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
38969 -2.1033 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38970 -2.9004 -1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38971 -4.3994 -1.7728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38972 -5.1013 -0.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38973 -4.3043 0.8235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38974 -2.8053 0.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38975 -2.0082 2.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38976 -1.2111 3.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38977 1 2 1 0
38978 2 3 1 0
38979 3 4 1 0
38980 2 5 1 0
38981 5 6 1 0
38982 2 7 1 0
38983 7 8 1 0
38984 8 9 1 0
38985 9 10 2 0
38986 9 11 2 0
38987 9 12 1 0
38988 12 13 2 0
38989 13 14 1 0
38990 14 15 2 0
38991 15 16 1 0
38992 16 17 2 0
38993 17 18 1 0
38994 18 19 3 0
38995 17 12 1 0
38996 M END
38997 $$$$
38998
38999 RDKit 2D
39000
39001 18 18 0 0 0 0 0 0 0 0999 V2000
39002 3.5977 1.7452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39003 3.4559 0.2519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39004 3.3142 -1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39005 4.9492 0.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39006 5.5731 -1.2540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39007 1.9626 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39008 1.0932 -0.8287 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39009 -0.4000 -0.6870 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39010 -0.5418 -2.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39011 -0.2583 0.8063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39012 -1.8933 -0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39013 -2.7627 -1.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39014 -4.2560 -1.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39015 -4.8799 -0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39016 -4.0105 0.9606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39017 -2.5172 0.8189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39018 -1.6478 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39019 -0.7784 3.2636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39020 1 2 1 0
39021 2 3 1 0
39022 2 4 1 0
39023 4 5 1 0
39024 2 6 1 0
39025 6 7 1 0
39026 7 8 1 0
39027 8 9 2 0
39028 8 10 2 0
39029 8 11 1 0
39030 11 12 2 0
39031 12 13 1 0
39032 13 14 2 0
39033 14 15 1 0
39034 15 16 2 0
39035 16 17 1 0
39036 17 18 3 0
39037 16 11 1 0
39038 M END
39039 $$$$
39040
39041 RDKit 2D
39042
39043 17 17 0 0 0 0 0 0 0 0999 V2000
39044 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39045 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39046 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39047 5.2675 -0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39048 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39049 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39050 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39051 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39052 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39053 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39054 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39055 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39056 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39057 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39058 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39059 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39060 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39061 1 2 1 0
39062 2 3 1 0
39063 2 4 1 0
39064 2 5 1 0
39065 5 6 1 0
39066 6 7 1 0
39067 7 8 2 0
39068 7 9 2 0
39069 7 10 1 0
39070 10 11 2 0
39071 11 12 1 0
39072 12 13 2 0
39073 13 14 1 0
39074 14 15 2 0
39075 15 16 1 0
39076 16 17 3 0
39077 15 10 1 0
39078 M END
39079 $$$$
39080
39081 RDKit 2D
39082
39083 20 20 0 0 0 0 0 0 0 0999 V2000
39084 -7.1243 1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39085 -5.6246 1.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39086 -4.8484 0.4862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39087 -3.3487 0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39088 -2.5725 -0.7668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39089 -3.2959 -2.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39090 -4.7956 -2.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39091 -1.0728 -0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39092 -0.3493 0.5776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39093 1.1504 0.6080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39094 1.1199 2.1077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39095 1.1808 -0.8916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39096 2.6501 0.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39097 3.3736 1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39098 4.8733 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39099 5.6495 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39100 4.9260 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39101 3.4263 -0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39102 2.7028 -1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39103 1.9793 -3.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39104 1 2 1 0
39105 2 3 1 0
39106 3 4 1 0
39107 4 5 1 0
39108 5 6 1 0
39109 6 7 1 0
39110 5 8 1 0
39111 8 9 1 0
39112 9 10 1 0
39113 10 11 2 0
39114 10 12 2 0
39115 10 13 1 0
39116 13 14 2 0
39117 14 15 1 0
39118 15 16 2 0
39119 16 17 1 0
39120 17 18 2 0
39121 18 19 1 0
39122 19 20 3 0
39123 18 13 1 0
39124 M END
39125 $$$$
39126
39127 RDKit 2D
39128
39129 23 23 0 0 0 0 0 0 0 0999 V2000
39130 -2.2335 -3.2940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39131 -3.2109 -2.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39132 -4.1883 -1.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39133 -5.6624 -1.2957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39134 -6.6397 -0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39135 -6.1430 1.2575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39136 -4.6689 1.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39137 -3.6915 0.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39138 -2.2174 0.6746 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39139 -2.4949 2.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39140 -1.9399 -0.7995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39141 -0.7433 0.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39142 0.2341 -0.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39143 1.7082 0.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39144 2.2049 1.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39145 3.6790 1.7845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39146 4.1758 3.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39147 5.6499 3.4773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39148 2.6855 -1.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39149 4.1597 -0.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39150 5.1370 -1.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39151 6.6111 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39152 7.5885 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39153 1 2 3 0
39154 2 3 1 0
39155 3 4 2 0
39156 4 5 1 0
39157 5 6 2 0
39158 6 7 1 0
39159 7 8 2 0
39160 8 9 1 0
39161 9 10 2 0
39162 9 11 2 0
39163 9 12 1 0
39164 12 13 1 0
39165 13 14 1 0
39166 14 15 1 0
39167 15 16 1 0
39168 16 17 1 0
39169 17 18 1 0
39170 14 19 1 0
39171 19 20 1 0
39172 20 21 1 0
39173 21 22 1 0
39174 22 23 1 0
39175 8 3 1 0
39176 M END
39177 $$$$
39178
39179 RDKit 2D
39180
39181 23 23 0 0 0 0 0 0 0 0999 V2000
39182 -2.4082 -3.0683 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39183 -3.5484 -2.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39184 -4.6887 -1.1190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39185 -6.1028 -1.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39186 -7.2430 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39187 -6.9691 0.8302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39188 -5.5549 1.3304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39189 -4.4147 0.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39190 -3.0006 0.8559 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39191 -3.5007 2.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39192 -2.5004 -0.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39193 -1.5864 1.3560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39194 -0.4462 0.3814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39195 0.9680 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39196 2.1082 -0.0931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39197 3.5224 0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39198 3.7963 1.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39199 5.2105 2.3819 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39200 4.6626 -0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39201 6.0768 -0.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39202 7.2170 -1.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39203 8.6311 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39204 9.7713 -1.5166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39205 1 2 3 0
39206 2 3 1 0
39207 3 4 2 0
39208 4 5 1 0
39209 5 6 2 0
39210 6 7 1 0
39211 7 8 2 0
39212 8 9 1 0
39213 9 10 2 0
39214 9 11 2 0
39215 9 12 1 0
39216 12 13 1 0
39217 13 14 1 0
39218 14 15 1 0
39219 15 16 1 0
39220 16 17 1 0
39221 17 18 1 0
39222 16 19 1 0
39223 19 20 1 0
39224 20 21 1 0
39225 21 22 1 0
39226 22 23 1 0
39227 8 3 1 0
39228 M END
39229 $$$$
39230
39231 RDKit 2D
39232
39233 23 23 0 0 0 0 0 0 0 0999 V2000
39234 -2.2306 -2.8474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39235 -3.4440 -1.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39236 -4.6574 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39237 -6.0278 -1.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39238 -7.2412 -0.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39239 -7.0842 0.6801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39240 -5.7138 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39241 -4.5004 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39242 -3.1300 1.0180 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39243 -3.7399 2.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39244 -2.5201 -0.3524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39245 -1.7596 1.6279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39246 -0.5462 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39247 0.8242 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39248 2.0376 0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39249 3.4080 1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39250 4.6214 0.2021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39251 4.4644 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39252 5.6778 -2.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39253 5.9918 0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39254 7.2052 -0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39255 8.5756 0.5401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39256 9.7890 -0.3418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39257 1 2 3 0
39258 2 3 1 0
39259 3 4 2 0
39260 4 5 1 0
39261 5 6 2 0
39262 6 7 1 0
39263 7 8 2 0
39264 8 9 1 0
39265 9 10 2 0
39266 9 11 2 0
39267 9 12 1 0
39268 12 13 1 0
39269 13 14 1 0
39270 14 15 1 0
39271 15 16 1 0
39272 16 17 1 0
39273 17 18 1 0
39274 18 19 1 0
39275 17 20 1 0
39276 20 21 1 0
39277 21 22 1 0
39278 22 23 1 0
39279 8 3 1 0
39280 M END
39281 $$$$
39282
39283 RDKit 2D
39284
39285 19 19 0 0 0 0 0 0 0 0999 V2000
39286 -3.4374 -2.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39287 -2.7788 -1.0145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39288 -3.6166 0.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39289 -5.1130 0.1263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39290 -5.9508 1.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39291 -7.4472 1.2671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39292 -1.2823 -0.9110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39293 -0.6237 0.4366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39294 0.8727 0.5401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39295 0.7693 2.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39296 0.9762 -0.9564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39297 2.3692 0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39298 3.0278 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39299 4.5242 2.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39300 5.3620 0.8504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39301 4.7034 -0.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39302 3.2070 -0.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39303 2.5483 -1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39304 1.8897 -3.2961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39305 1 2 1 0
39306 2 3 1 0
39307 3 4 1 0
39308 4 5 1 0
39309 5 6 1 0
39310 2 7 1 0
39311 7 8 1 0
39312 8 9 1 0
39313 9 10 2 0
39314 9 11 2 0
39315 9 12 1 0
39316 12 13 2 0
39317 13 14 1 0
39318 14 15 2 0
39319 15 16 1 0
39320 16 17 2 0
39321 17 18 1 0
39322 18 19 3 0
39323 17 12 1 0
39324 M END
39325 $$$$
39326
39327 RDKit 2D
39328
39329 19 19 0 0 0 0 0 0 0 0999 V2000
39330 6.1843 1.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39331 5.1785 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39332 5.6394 -0.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39333 7.1061 -1.3143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39334 3.7119 0.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39335 2.7061 -0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39336 1.2395 -0.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39337 0.2337 -1.1689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39338 -1.2329 -0.8544 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39339 -1.5475 -2.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39340 -0.9183 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39341 -2.6995 -0.5398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39342 -3.7053 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39343 -5.1719 -1.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39344 -5.6328 0.0893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39345 -4.6271 1.2022 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39346 -3.1605 0.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39347 -2.1547 2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39348 -1.1490 3.1134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39349 1 2 1 0
39350 2 3 1 0
39351 3 4 1 0
39352 2 5 1 0
39353 5 6 1 0
39354 6 7 1 0
39355 7 8 1 0
39356 8 9 1 0
39357 9 10 2 0
39358 9 11 2 0
39359 9 12 1 0
39360 12 13 2 0
39361 13 14 1 0
39362 14 15 2 0
39363 15 16 1 0
39364 16 17 2 0
39365 17 18 1 0
39366 18 19 3 0
39367 17 12 1 0
39368 M END
39369 $$$$
39370
39371 RDKit 2D
39372
39373 17 17 0 0 0 0 0 0 0 0999 V2000
39374 5.7852 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39375 4.2909 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39376 3.6572 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39377 4.5178 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39378 2.1629 0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39379 1.3024 -0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39380 -0.1919 -0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39381 -0.3229 -2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39382 -0.0609 0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39383 -1.6862 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39384 -2.5467 -1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39385 -4.0410 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39386 -4.6747 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39387 -3.8141 0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39388 -2.3199 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39389 -1.4593 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39390 -0.5987 3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39391 1 2 1 0
39392 2 3 1 0
39393 3 4 1 0
39394 3 5 1 0
39395 5 6 1 0
39396 6 7 1 0
39397 7 8 2 0
39398 7 9 2 0
39399 7 10 1 0
39400 10 11 2 0
39401 11 12 1 0
39402 12 13 2 0
39403 13 14 1 0
39404 14 15 2 0
39405 15 16 1 0
39406 16 17 3 0
39407 15 10 1 0
39408 M END
39409 $$$$
39410
39411 RDKit 2D
39412
39413 18 18 0 0 0 0 0 0 0 0999 V2000
39414 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39415 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39416 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39417 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39418 -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39419 -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39420 -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39421 -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39422 -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39423 -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39424 -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39425 -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39426 -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39427 -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39428 -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39429 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39430 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39431 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39432 1 2 1 0
39433 2 3 1 0
39434 3 4 1 0
39435 4 5 1 0
39436 5 6 2 0
39437 5 7 2 0
39438 5 8 1 0
39439 8 9 2 0
39440 9 10 1 0
39441 10 11 2 0
39442 11 12 1 0
39443 12 13 2 0
39444 13 14 1 0
39445 14 15 3 0
39446 2 16 1 0
39447 16 17 2 0
39448 16 18 1 0
39449 13 8 1 0
39450 M END
39451 $$$$
39452
39453 RDKit 2D
39454
39455 16 16 0 0 0 0 0 0 0 0999 V2000
39456 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39457 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39458 4.5496 -1.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39459 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39460 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39461 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39462 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39463 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39464 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39465 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39466 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39467 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39468 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39469 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39470 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39471 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39472 1 2 1 0
39473 2 3 1 0
39474 2 4 1 0
39475 4 5 1 0
39476 5 6 1 0
39477 6 7 2 0
39478 6 8 2 0
39479 6 9 1 0
39480 9 10 2 0
39481 10 11 1 0
39482 11 12 2 0
39483 12 13 1 0
39484 13 14 2 0
39485 14 15 1 0
39486 15 16 3 0
39487 14 9 1 0
39488 M END
39489 $$$$
39490
39491 RDKit 2D
39492
39493 21 22 0 0 0 0 0 0 0 0999 V2000
39494 -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39495 -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39496 -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39497 -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39498 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39499 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39500 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39501 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39502 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39503 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39504 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39505 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39506 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39507 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39508 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39509 -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39510 -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39511 -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39512 -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39513 -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39514 -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39515 1 2 1 0
39516 2 3 1 0
39517 3 4 1 0
39518 4 5 1 0
39519 5 6 2 0
39520 5 7 2 0
39521 5 8 1 0
39522 8 9 2 0
39523 9 10 1 0
39524 10 11 2 0
39525 11 12 1 0
39526 12 13 2 0
39527 13 14 1 0
39528 14 15 3 0
39529 2 16 1 0
39530 16 17 2 0
39531 17 18 1 0
39532 18 19 2 0
39533 19 20 1 0
39534 20 21 2 0
39535 13 8 1 0
39536 21 16 1 0
39537 M END
39538 $$$$
39539
39540 RDKit 2D
39541
39542 20 20 0 0 0 0 0 0 0 0999 V2000
39543 6.0023 2.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39544 5.0945 1.1201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39545 3.6064 1.3093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39546 2.6986 0.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39547 1.2106 0.3044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39548 0.3027 -0.8897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39549 -1.1853 -0.7005 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39550 -1.3745 -2.1885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39551 -0.9961 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39552 -2.6733 -0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39553 -3.5812 -1.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39554 -5.0692 -1.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39555 -5.6494 -0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39556 -4.7415 1.0612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39557 -3.2535 0.8720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39558 -2.3457 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39559 -1.4378 3.2601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39560 3.2788 -1.2680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39561 4.7668 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39562 5.3470 -2.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39563 1 2 1 0
39564 2 3 1 0
39565 3 4 1 0
39566 4 5 1 0
39567 5 6 1 0
39568 6 7 1 0
39569 7 8 2 0
39570 7 9 2 0
39571 7 10 1 0
39572 10 11 2 0
39573 11 12 1 0
39574 12 13 2 0
39575 13 14 1 0
39576 14 15 2 0
39577 15 16 1 0
39578 16 17 3 0
39579 4 18 1 0
39580 18 19 1 0
39581 19 20 1 0
39582 15 10 1 0
39583 M END
39584 $$$$
39585
39586 RDKit 2D
39587
39588 18 18 0 0 0 0 0 0 0 0999 V2000
39589 5.7357 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39590 4.2497 1.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39591 3.3298 0.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39592 1.8438 0.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39593 0.9239 -0.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39594 -0.5622 -0.7241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39595 -0.7664 -2.2101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39596 -0.3579 0.7620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39597 -2.0482 -0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39598 -2.9681 -1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39599 -4.4541 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39600 -5.0202 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39601 -4.1004 1.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39602 -2.6143 0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39603 -1.6944 2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39604 -0.7745 3.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39605 3.8959 -1.3368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39606 5.3820 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39607 1 2 1 0
39608 2 3 1 0
39609 3 4 1 0
39610 4 5 1 0
39611 5 6 1 0
39612 6 7 2 0
39613 6 8 2 0
39614 6 9 1 0
39615 9 10 2 0
39616 10 11 1 0
39617 11 12 2 0
39618 12 13 1 0
39619 13 14 2 0
39620 14 15 1 0
39621 15 16 3 0
39622 3 17 1 0
39623 17 18 1 0
39624 14 9 1 0
39625 M END
39626 $$$$
39627
39628 RDKit 2D
39629
39630 18 18 0 0 0 0 0 0 0 0999 V2000
39631 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39632 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39633 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39634 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39635 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39636 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39637 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39638 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39639 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39640 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39641 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39642 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39643 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39644 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39645 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39646 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39647 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39648 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39649 1 2 3 0
39650 2 3 1 0
39651 3 4 2 0
39652 4 5 1 0
39653 5 6 2 0
39654 6 7 1 0
39655 7 8 2 0
39656 8 9 1 0
39657 9 10 2 0
39658 9 11 2 0
39659 9 12 1 0
39660 12 13 1 0
39661 13 14 1 0
39662 14 15 1 0
39663 14 16 1 0
39664 16 17 2 0
39665 16 18 1 0
39666 8 3 1 0
39667 M END
39668 $$$$
39669
39670 RDKit 2D
39671
39672 19 19 0 0 0 0 0 0 0 0999 V2000
39673 -0.8896 -3.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39674 -1.9136 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39675 -2.9376 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39676 -4.3989 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39677 -5.4229 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39678 -4.9856 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39679 -3.5244 1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39680 -2.5004 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39681 -1.0391 0.8118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39682 -1.3779 2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39683 -0.7004 -0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39684 0.4221 1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39685 1.4461 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39686 2.9073 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39687 3.3446 1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39688 3.9313 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39689 5.3926 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39690 5.8298 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39691 6.4166 -1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39692 1 2 3 0
39693 2 3 1 0
39694 3 4 2 0
39695 4 5 1 0
39696 5 6 2 0
39697 6 7 1 0
39698 7 8 2 0
39699 8 9 1 0
39700 9 10 2 0
39701 9 11 2 0
39702 9 12 1 0
39703 12 13 1 0
39704 13 14 1 0
39705 14 15 1 0
39706 14 16 1 0
39707 16 17 1 0
39708 17 18 2 0
39709 17 19 1 0
39710 8 3 1 0
39711 M END
39712 $$$$
39713
39714 RDKit 2D
39715
39716 17 17 0 0 0 0 0 0 0 0999 V2000
39717 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39718 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39719 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39720 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39721 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39722 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39723 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39724 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39725 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39726 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39727 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39728 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39729 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39730 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39731 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39732 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39733 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39734 1 2 3 0
39735 2 3 1 0
39736 3 4 2 0
39737 4 5 1 0
39738 5 6 2 0
39739 6 7 1 0
39740 7 8 2 0
39741 8 9 1 0
39742 9 10 2 0
39743 9 11 2 0
39744 9 12 1 0
39745 12 13 1 0
39746 13 14 1 0
39747 14 15 1 0
39748 14 16 1 0
39749 16 17 1 0
39750 8 3 1 0
39751 M END
39752 $$$$
39753
39754 RDKit 2D
39755
39756 17 17 0 0 0 0 0 0 0 0999 V2000
39757 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39758 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39759 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39760 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39761 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39762 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39763 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39764 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39765 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39766 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39767 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39768 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39769 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39770 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39771 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39772 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39773 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39774 1 2 3 0
39775 2 3 1 0
39776 3 4 2 0
39777 4 5 1 0
39778 5 6 2 0
39779 6 7 1 0
39780 7 8 2 0
39781 8 9 1 0
39782 9 10 2 0
39783 9 11 2 0
39784 9 12 1 0
39785 12 13 1 0
39786 13 14 1 0
39787 14 15 1 0
39788 14 16 1 0
39789 16 17 1 0
39790 8 3 1 0
39791 M END
39792 $$$$
39793
39794 RDKit 2D
39795
39796 16 16 0 0 0 0 0 0 0 0999 V2000
39797 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39798 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39799 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39800 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39801 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39802 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39803 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39804 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39805 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39806 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39807 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39808 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39809 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39810 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39811 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39812 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39813 1 2 1 0
39814 2 3 1 0
39815 2 4 1 0
39816 4 5 1 0
39817 5 6 1 0
39818 6 7 2 0
39819 6 8 2 0
39820 6 9 1 0
39821 9 10 2 0
39822 10 11 1 0
39823 11 12 2 0
39824 12 13 1 0
39825 13 14 2 0
39826 14 15 1 0
39827 15 16 3 0
39828 14 9 1 0
39829 M END
39830 $$$$
39831
39832 RDKit 2D
39833
39834 22 23 0 0 0 0 0 0 0 0999 V2000
39835 -1.1681 -2.9035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39836 -2.3547 -1.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39837 -3.5412 -1.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39838 -4.9292 -1.6370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39839 -6.1158 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39840 -5.9143 0.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39841 -4.5263 1.3358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39842 -3.3398 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39843 -1.9518 0.9869 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39844 -2.5206 2.3749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39845 -1.3830 -0.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39846 -0.5638 1.5557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39847 0.6227 0.6381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39848 2.0107 1.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39849 2.2122 2.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39850 3.1973 0.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39851 2.9959 -1.1972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39852 4.1824 -2.1149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39853 5.5704 -1.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39854 5.7718 -0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39855 7.1598 0.5091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39856 4.5853 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39857 1 2 3 0
39858 2 3 1 0
39859 3 4 2 0
39860 4 5 1 0
39861 5 6 2 0
39862 6 7 1 0
39863 7 8 2 0
39864 8 9 1 0
39865 9 10 2 0
39866 9 11 2 0
39867 9 12 1 0
39868 12 13 1 0
39869 13 14 1 0
39870 14 15 1 0
39871 14 16 1 0
39872 16 17 2 0
39873 17 18 1 0
39874 18 19 2 0
39875 19 20 1 0
39876 20 21 1 0
39877 20 22 2 0
39878 8 3 1 0
39879 22 16 1 0
39880 M END
39881 $$$$
39882
39883 RDKit 2D
39884
39885 21 22 0 0 0 0 0 0 0 0999 V2000
39886 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39887 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39888 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39889 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39890 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39891 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39892 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39893 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39894 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39895 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39896 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39897 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39898 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39899 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39900 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39901 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39902 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39903 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39904 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39905 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39906 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39907 1 2 3 0
39908 2 3 1 0
39909 3 4 2 0
39910 4 5 1 0
39911 5 6 2 0
39912 6 7 1 0
39913 7 8 2 0
39914 8 9 1 0
39915 9 10 2 0
39916 9 11 2 0
39917 9 12 1 0
39918 12 13 1 0
39919 13 14 1 0
39920 14 15 1 0
39921 14 16 1 0
39922 16 17 2 0
39923 17 18 1 0
39924 18 19 2 0
39925 19 20 1 0
39926 20 21 2 0
39927 8 3 1 0
39928 21 16 1 0
39929 M END
39930 $$$$
39931
39932 RDKit 2D
39933
39934 16 16 0 0 0 0 0 0 0 0999 V2000
39935 6.1017 0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39936 4.9607 -0.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39937 3.8196 -1.0099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39938 2.4059 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39939 1.2648 -1.4822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39940 -0.1489 -0.9809 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39941 -0.6502 -2.3947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39942 0.3524 0.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39943 -1.5626 -0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39944 -2.7037 -1.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39945 -4.1174 -0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39946 -4.3901 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39947 -3.2491 1.4967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39948 -1.8354 0.9954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39949 -0.6943 1.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39950 0.4467 2.9428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39951 1 2 3 0
39952 2 3 1 0
39953 3 4 1 0
39954 4 5 1 0
39955 5 6 1 0
39956 6 7 2 0
39957 6 8 2 0
39958 6 9 1 0
39959 9 10 2 0
39960 10 11 1 0
39961 11 12 2 0
39962 12 13 1 0
39963 13 14 2 0
39964 14 15 1 0
39965 15 16 3 0
39966 14 9 1 0
39967 M END
39968 $$$$
39969
39970 RDKit 2D
39971
39972 17 17 0 0 0 0 0 0 0 0999 V2000
39973 0.1035 -2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39974 -1.0204 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39975 -2.1443 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39976 -3.5665 -1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39977 -4.6904 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39978 -4.3920 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39979 -2.9697 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39980 -1.8458 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39981 -0.4235 0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
39982 -0.9001 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39983 0.0530 -0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39984 0.9987 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39985 2.1226 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39986 3.5449 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39987 4.6687 -0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39988 4.3703 -1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39989 6.0910 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39990 1 2 3 0
39991 2 3 1 0
39992 3 4 2 0
39993 4 5 1 0
39994 5 6 2 0
39995 6 7 1 0
39996 7 8 2 0
39997 8 9 1 0
39998 9 10 2 0
39999 9 11 2 0
40000 9 12 1 0
40001 12 13 1 0
40002 13 14 1 0
40003 14 15 1 0
40004 15 16 2 0
40005 15 17 1 0
40006 8 3 1 0
40007 M END
40008 $$$$
40009
40010 RDKit 2D
40011
40012 18 18 0 0 0 0 0 0 0 0999 V2000
40013 5.4014 -1.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40014 4.4094 0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40015 3.4175 1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40016 5.5346 1.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40017 3.2842 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40018 1.8626 -0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40019 0.7374 -1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40020 -0.6842 -0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40021 -1.1627 -2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40022 -0.2058 0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40023 -2.1059 -0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40024 -3.2311 -1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40025 -4.6527 -1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40026 -4.9492 0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40027 -3.8240 1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40028 -2.4024 0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40029 -1.2772 1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40030 -0.1520 2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40031 1 2 1 0
40032 2 3 1 0
40033 2 4 1 0
40034 2 5 1 0
40035 5 6 1 0
40036 6 7 1 0
40037 7 8 1 0
40038 8 9 2 0
40039 8 10 2 0
40040 8 11 1 0
40041 11 12 2 0
40042 12 13 1 0
40043 13 14 2 0
40044 14 15 1 0
40045 15 16 2 0
40046 16 17 1 0
40047 17 18 3 0
40048 16 11 1 0
40049 M END
40050 $$$$
40051
40052 RDKit 2D
40053
40054 17 17 0 0 0 0 0 0 0 0999 V2000
40055 6.0910 -0.4291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40056 4.6687 0.0474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40057 4.3703 1.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40058 3.5449 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40059 2.1226 -0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40060 0.9987 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40061 -0.4235 -0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40062 -0.9001 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40063 0.0530 0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40064 -1.8458 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40065 -2.9697 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40066 -4.3920 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40067 -4.6904 0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40068 -3.5665 1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40069 -2.1443 0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40070 -1.0204 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40071 0.1035 2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40072 1 2 1 0
40073 2 3 1 0
40074 2 4 1 0
40075 4 5 1 0
40076 5 6 1 0
40077 6 7 1 0
40078 7 8 2 0
40079 7 9 2 0
40080 7 10 1 0
40081 10 11 2 0
40082 11 12 1 0
40083 12 13 2 0
40084 13 14 1 0
40085 14 15 2 0
40086 15 16 1 0
40087 16 17 3 0
40088 15 10 1 0
40089 M END
40090 $$$$
40091
40092 RDKit 2D
40093
40094 21 21 0 0 0 0 0 0 0 0999 V2000
40095 7.2995 -1.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40096 5.9390 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40097 4.7116 -1.3013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40098 3.3512 -0.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40099 2.1238 -1.5319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40100 0.7633 -0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40101 -0.4640 -1.7624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40102 -1.8245 -1.1306 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40103 -2.4563 -2.4911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40104 -1.1927 0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40105 -3.1850 -0.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40106 -4.4123 -1.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40107 -5.7728 -0.7294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40108 -5.9059 0.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40109 -4.6785 1.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40110 -3.3181 0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40111 -2.0907 1.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40112 -0.8633 2.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40113 3.2181 0.8245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40114 4.4454 1.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40115 4.3123 3.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40116 1 2 1 0
40117 2 3 1 0
40118 3 4 1 0
40119 4 5 1 0
40120 5 6 1 0
40121 6 7 1 0
40122 7 8 1 0
40123 8 9 2 0
40124 8 10 2 0
40125 8 11 1 0
40126 11 12 2 0
40127 12 13 1 0
40128 13 14 2 0
40129 14 15 1 0
40130 15 16 2 0
40131 16 17 1 0
40132 17 18 3 0
40133 4 19 1 0
40134 19 20 1 0
40135 20 21 1 0
40136 16 11 1 0
40137 M END
40138 $$$$
40139
40140 RDKit 2D
40141
40142 17 17 0 0 0 0 0 0 0 0999 V2000
40143 7.3647 -0.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40144 5.9112 0.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40145 4.4578 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40146 3.4099 -0.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40147 1.9565 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40148 0.9085 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40149 -0.5449 -0.8862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40150 -0.9158 -2.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40151 -0.1740 0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40152 -1.9983 -0.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40153 -3.0462 -1.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40154 -4.4996 -1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40155 -4.9051 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40156 -3.8572 1.2998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40157 -2.4038 0.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40158 -1.3559 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40159 -0.3079 3.0754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40160 1 2 3 0
40161 2 3 1 0
40162 3 4 1 0
40163 4 5 1 0
40164 5 6 1 0
40165 6 7 1 0
40166 7 8 2 0
40167 7 9 2 0
40168 7 10 1 0
40169 10 11 2 0
40170 11 12 1 0
40171 12 13 2 0
40172 13 14 1 0
40173 14 15 2 0
40174 15 16 1 0
40175 16 17 3 0
40176 15 10 1 0
40177 M END
40178 $$$$
40179
40180 RDKit 2D
40181
40182 18 18 0 0 0 0 0 0 0 0999 V2000
40183 -0.6081 -3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40184 -1.6658 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40185 -2.7236 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40186 -4.1735 -1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40187 -5.2313 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40188 -4.8391 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40189 -3.3892 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40190 -2.3314 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40191 -0.8815 0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40192 -1.2658 2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40193 -0.4972 -0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40194 0.5685 1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40195 1.6262 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40196 3.0762 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40197 4.1339 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40198 5.5839 -0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40199 5.9761 1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40200 6.6417 -1.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40201 1 2 3 0
40202 2 3 1 0
40203 3 4 2 0
40204 4 5 1 0
40205 5 6 2 0
40206 6 7 1 0
40207 7 8 2 0
40208 8 9 1 0
40209 9 10 2 0
40210 9 11 2 0
40211 9 12 1 0
40212 12 13 1 0
40213 13 14 1 0
40214 14 15 1 0
40215 15 16 1 0
40216 16 17 2 0
40217 16 18 1 0
40218 8 3 1 0
40219 M END
40220 $$$$
40221
40222 RDKit 2D
40223
40224 20 20 0 0 0 0 0 0 0 0999 V2000
40225 4.5970 -1.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40226 4.9225 0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40227 5.2480 1.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40228 6.3867 0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40229 6.8370 -1.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40230 3.4582 0.6951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40231 2.4442 -0.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40232 0.9800 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40233 -0.0340 -1.1901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40234 -1.4983 -0.8646 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40235 -1.8238 -2.3289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40236 -1.1728 0.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40237 -2.9626 -0.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40238 -3.9766 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40239 -5.4408 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40240 -5.8911 0.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40241 -4.8771 1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40242 -3.4128 0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40243 -2.3988 1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40244 -1.3848 3.1024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40245 1 2 1 0
40246 2 3 1 0
40247 2 4 1 0
40248 4 5 1 0
40249 2 6 1 0
40250 6 7 1 0
40251 7 8 1 0
40252 8 9 1 0
40253 9 10 1 0
40254 10 11 2 0
40255 10 12 2 0
40256 10 13 1 0
40257 13 14 2 0
40258 14 15 1 0
40259 15 16 2 0
40260 16 17 1 0
40261 17 18 2 0
40262 18 19 1 0
40263 19 20 3 0
40264 18 13 1 0
40265 M END
40266 $$$$
40267
40268 RDKit 2D
40269
40270 22 22 0 0 0 0 0 0 0 0999 V2000
40271 7.6151 2.1527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40272 6.5877 1.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40273 5.1275 1.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40274 4.1002 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40275 2.6400 0.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40276 1.6126 -0.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40277 0.1524 -0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40278 -0.8749 -1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40279 -2.3351 -0.8462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40280 -2.6784 -2.3064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40281 -1.9919 0.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40282 -3.7953 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40283 -4.8227 -1.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40284 -6.2829 -1.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40285 -6.7157 0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40286 -5.6884 1.2764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40287 -4.2282 0.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40288 -3.2008 2.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40289 -2.1735 3.1191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40290 4.5330 -1.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40291 5.9932 -1.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40292 6.4261 -2.9056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40293 1 2 1 0
40294 2 3 1 0
40295 3 4 1 0
40296 4 5 1 0
40297 5 6 1 0
40298 6 7 1 0
40299 7 8 1 0
40300 8 9 1 0
40301 9 10 2 0
40302 9 11 2 0
40303 9 12 1 0
40304 12 13 2 0
40305 13 14 1 0
40306 14 15 2 0
40307 15 16 1 0
40308 16 17 2 0
40309 17 18 1 0
40310 18 19 3 0
40311 4 20 1 0
40312 20 21 1 0
40313 21 22 1 0
40314 17 12 1 0
40315 M END
40316 $$$$
40317
40318 RDKit 2D
40319
40320 19 19 0 0 0 0 0 0 0 0999 V2000
40321 -0.7465 -2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40322 -1.9099 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40323 -3.0734 -1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40324 -4.4750 -1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40325 -5.6384 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40326 -5.4002 0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40327 -3.9985 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40328 -2.8351 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40329 -1.4334 0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40330 -1.9676 2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40331 -0.8993 -0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40332 -0.0318 1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40333 1.1317 0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40334 2.5333 1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40335 3.6968 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40336 5.0984 0.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40337 6.2619 -0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40338 6.0236 -1.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40339 7.6635 0.2864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40340 1 2 3 0
40341 2 3 1 0
40342 3 4 2 0
40343 4 5 1 0
40344 5 6 2 0
40345 6 7 1 0
40346 7 8 2 0
40347 8 9 1 0
40348 9 10 2 0
40349 9 11 2 0
40350 9 12 1 0
40351 12 13 1 0
40352 13 14 1 0
40353 14 15 1 0
40354 15 16 1 0
40355 16 17 1 0
40356 17 18 2 0
40357 17 19 1 0
40358 8 3 1 0
40359 M END
40360 $$$$
40361
40362 RDKit 2D
40363
40364 20 20 0 0 0 0 0 0 0 0999 V2000
40365 -1.4203 -2.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40366 -2.5392 -1.9995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40367 -3.6581 -1.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40368 -5.0828 -1.4701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40369 -6.2017 -0.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40370 -5.8960 0.9974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40371 -4.4714 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40372 -3.3525 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40373 -1.9279 0.9375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40374 -2.3974 2.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40375 -1.4583 -0.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40376 -0.5032 1.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40377 0.6157 0.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40378 2.0403 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40379 3.1593 -0.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40380 4.5839 0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40381 5.7028 -0.6508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40382 7.1274 -0.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40383 7.4331 1.2873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40384 8.2464 -1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40385 1 2 3 0
40386 2 3 1 0
40387 3 4 2 0
40388 4 5 1 0
40389 5 6 2 0
40390 6 7 1 0
40391 7 8 2 0
40392 8 9 1 0
40393 9 10 2 0
40394 9 11 2 0
40395 9 12 1 0
40396 12 13 1 0
40397 13 14 1 0
40398 14 15 1 0
40399 15 16 1 0
40400 16 17 1 0
40401 17 18 1 0
40402 18 19 2 0
40403 18 20 1 0
40404 8 3 1 0
40405 M END
40406 $$$$
40407
40408 RDKit 2D
40409
40410 21 21 0 0 0 0 0 0 0 0999 V2000
40411 -1.6908 -2.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40412 -2.8817 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40413 -4.0726 -1.0884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40414 -5.4579 -1.6637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40415 -6.6487 -0.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40416 -6.4543 0.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40417 -5.0690 1.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40418 -3.8781 0.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40419 -2.4928 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40420 -3.0681 2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40421 -1.9175 -0.4111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40422 -1.1075 1.5495 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40423 0.0833 0.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40424 1.4686 1.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40425 2.6595 0.3007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40426 4.0448 0.8759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40427 5.2356 -0.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40428 6.6209 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40429 7.8118 -0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40430 7.6174 -1.8602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40431 9.1971 0.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40432 1 2 3 0
40433 2 3 1 0
40434 3 4 2 0
40435 4 5 1 0
40436 5 6 2 0
40437 6 7 1 0
40438 7 8 2 0
40439 8 9 1 0
40440 9 10 2 0
40441 9 11 2 0
40442 9 12 1 0
40443 12 13 1 0
40444 13 14 1 0
40445 14 15 1 0
40446 15 16 1 0
40447 16 17 1 0
40448 17 18 1 0
40449 18 19 1 0
40450 19 20 2 0
40451 19 21 1 0
40452 8 3 1 0
40453 M END
40454 $$$$
40455
40456 RDKit 2D
40457
40458 22 22 0 0 0 0 0 0 0 0999 V2000
40459 -2.3487 -2.9613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40460 -3.5069 -2.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40461 -4.6652 -1.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40462 -6.0697 -1.5814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40463 -7.2279 -0.6282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40464 -6.9816 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40465 -5.5770 1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40466 -4.4188 0.4247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40467 -3.0142 0.9512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40468 -3.5407 2.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40469 -2.4878 -0.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40470 -1.6096 1.4776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40471 -0.4514 0.5244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40472 0.9532 1.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40473 2.1114 0.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40474 3.5160 0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40475 4.6742 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40476 6.0787 0.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40477 7.2370 -0.7557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40478 8.6415 -0.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40479 8.8879 1.2504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40480 9.7998 -1.1824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40481 1 2 3 0
40482 2 3 1 0
40483 3 4 2 0
40484 4 5 1 0
40485 5 6 2 0
40486 6 7 1 0
40487 7 8 2 0
40488 8 9 1 0
40489 9 10 2 0
40490 9 11 2 0
40491 9 12 1 0
40492 12 13 1 0
40493 13 14 1 0
40494 14 15 1 0
40495 15 16 1 0
40496 16 17 1 0
40497 17 18 1 0
40498 18 19 1 0
40499 19 20 1 0
40500 20 21 2 0
40501 20 22 1 0
40502 8 3 1 0
40503 M END
40504 $$$$
40505
40506 RDKit 2D
40507
40508 23 23 0 0 0 0 0 0 0 0999 V2000
40509 11.7784 0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40510 10.5781 0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40511 9.1989 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40512 7.9985 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40513 6.6193 0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40514 5.4190 -0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40515 4.0398 -0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40516 2.8395 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40517 1.4603 -0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40518 0.2599 -1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40519 -1.1193 -0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40520 -2.3196 -1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40521 -3.6988 -0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40522 -4.2885 -2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40523 -3.1091 0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40524 -5.0780 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40525 -6.2784 -1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40526 -7.6576 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40527 -7.8364 0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40528 -6.6361 1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40529 -5.2569 1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40530 -4.0566 2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40531 -2.8563 2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40532 1 2 1 0
40533 2 3 1 0
40534 3 4 1 0
40535 4 5 1 0
40536 5 6 1 0
40537 6 7 1 0
40538 7 8 1 0
40539 8 9 1 0
40540 9 10 1 0
40541 10 11 1 0
40542 11 12 1 0
40543 12 13 1 0
40544 13 14 2 0
40545 13 15 2 0
40546 13 16 1 0
40547 16 17 2 0
40548 17 18 1 0
40549 18 19 2 0
40550 19 20 1 0
40551 20 21 2 0
40552 21 22 1 0
40553 22 23 3 0
40554 21 16 1 0
40555 M END
40556 $$$$
40557
40558 RDKit 2D
40559
40560 23 23 0 0 0 0 0 0 0 0999 V2000
40561 -2.8563 -2.9412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40562 -4.0566 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40563 -5.2569 -1.1421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40564 -6.6361 -1.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40565 -7.8364 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40566 -7.6576 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40567 -6.2784 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40568 -5.0780 0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40569 -3.6988 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40570 -4.2885 2.3161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40571 -3.1091 -0.4423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40572 -2.3196 1.5267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40573 -1.1193 0.6271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40574 0.2599 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40575 1.4603 0.3173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40576 2.8395 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40577 4.0398 0.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40578 5.4190 0.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40579 6.6193 -0.3024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40580 7.9985 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40581 9.1989 -0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40582 10.5781 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40583 11.7784 -0.9221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40584 1 2 3 0
40585 2 3 1 0
40586 3 4 2 0
40587 4 5 1 0
40588 5 6 2 0
40589 6 7 1 0
40590 7 8 2 0
40591 8 9 1 0
40592 9 10 2 0
40593 9 11 2 0
40594 9 12 1 0
40595 12 13 1 0
40596 13 14 1 0
40597 14 15 1 0
40598 15 16 1 0
40599 16 17 1 0
40600 17 18 1 0
40601 18 19 1 0
40602 19 20 1 0
40603 20 21 1 0
40604 21 22 1 0
40605 22 23 1 0
40606 8 3 1 0
40607 M END
40608 $$$$
40609
40610 RDKit 2D
40611
40612 22 22 0 0 0 0 0 0 0 0999 V2000
40613 11.1106 0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40614 9.7214 0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40615 8.5369 -0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40616 7.1476 0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40617 5.9631 -0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40618 4.5739 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40619 3.3894 -0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40620 2.0001 -0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40621 0.8157 -1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40622 -0.5736 -0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40623 -1.7581 -1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40624 -3.1474 -0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40625 -3.7130 -2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40626 -2.5817 0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40627 -4.5366 -0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40628 -5.7211 -1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40629 -7.1104 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40630 -7.3152 0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40631 -6.1307 1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40632 -4.7414 1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40633 -3.5570 2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40634 -2.3725 2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40635 1 2 1 0
40636 2 3 1 0
40637 3 4 1 0
40638 4 5 1 0
40639 5 6 1 0
40640 6 7 1 0
40641 7 8 1 0
40642 8 9 1 0
40643 9 10 1 0
40644 10 11 1 0
40645 11 12 1 0
40646 12 13 2 0
40647 12 14 2 0
40648 12 15 1 0
40649 15 16 2 0
40650 16 17 1 0
40651 17 18 2 0
40652 18 19 1 0
40653 19 20 2 0
40654 20 21 1 0
40655 21 22 3 0
40656 20 15 1 0
40657 M END
40658 $$$$
40659
40660 RDKit 2D
40661
40662 22 22 0 0 0 0 0 0 0 0999 V2000
40663 -2.3725 -2.9423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40664 -3.5570 -2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40665 -4.7414 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40666 -6.1307 -1.6672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40667 -7.3152 -0.7469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40668 -7.1104 0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40669 -5.7211 1.3047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40670 -4.5366 0.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40671 -3.1474 0.9500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40672 -3.7130 2.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40673 -2.5817 -0.4393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40674 -1.7581 1.5156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40675 -0.5736 0.5953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40676 0.8157 1.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40677 2.0001 0.2405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40678 3.3894 0.8061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40679 4.5739 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40680 5.9631 0.4514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40681 7.1476 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40682 8.5369 0.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40683 9.7214 -0.8236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40684 11.1106 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40685 1 2 3 0
40686 2 3 1 0
40687 3 4 2 0
40688 4 5 1 0
40689 5 6 2 0
40690 6 7 1 0
40691 7 8 2 0
40692 8 9 1 0
40693 9 10 2 0
40694 9 11 2 0
40695 9 12 1 0
40696 12 13 1 0
40697 13 14 1 0
40698 14 15 1 0
40699 15 16 1 0
40700 16 17 1 0
40701 17 18 1 0
40702 18 19 1 0
40703 19 20 1 0
40704 20 21 1 0
40705 21 22 1 0
40706 8 3 1 0
40707 M END
40708 $$$$
40709
40710 RDKit 2D
40711
40712 21 21 0 0 0 0 0 0 0 0999 V2000
40713 10.2455 0.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40714 9.0663 -0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40715 7.6738 0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40716 6.4946 -0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40717 5.1021 0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40718 3.9230 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40719 2.5305 -0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40720 1.3513 -1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40721 -0.0412 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40722 -1.2204 -1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40723 -2.6129 -0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40724 -3.1705 -2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40725 -2.0552 0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40726 -4.0054 -0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40727 -5.1845 -1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40728 -6.5770 -0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40729 -6.7904 0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40730 -5.6112 1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40731 -4.2187 1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40732 -3.0395 2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40733 -1.8604 2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40734 1 2 1 0
40735 2 3 1 0
40736 3 4 1 0
40737 4 5 1 0
40738 5 6 1 0
40739 6 7 1 0
40740 7 8 1 0
40741 8 9 1 0
40742 9 10 1 0
40743 10 11 1 0
40744 11 12 2 0
40745 11 13 2 0
40746 11 14 1 0
40747 14 15 2 0
40748 15 16 1 0
40749 16 17 2 0
40750 17 18 1 0
40751 18 19 2 0
40752 19 20 1 0
40753 20 21 3 0
40754 19 14 1 0
40755 M END
40756 $$$$
40757
40758 RDKit 2D
40759
40760 21 21 0 0 0 0 0 0 0 0999 V2000
40761 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40762 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40763 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40764 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40765 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40766 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40767 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40768 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40769 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40770 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40771 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40772 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40773 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40774 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40775 2.5305 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40776 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40777 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40778 6.4946 0.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40779 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40780 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40781 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40782 1 2 3 0
40783 2 3 1 0
40784 3 4 2 0
40785 4 5 1 0
40786 5 6 2 0
40787 6 7 1 0
40788 7 8 2 0
40789 8 9 1 0
40790 9 10 2 0
40791 9 11 2 0
40792 9 12 1 0
40793 12 13 1 0
40794 13 14 1 0
40795 14 15 1 0
40796 15 16 1 0
40797 16 17 1 0
40798 17 18 1 0
40799 18 19 1 0
40800 19 20 1 0
40801 20 21 1 0
40802 8 3 1 0
40803 M END
40804 $$$$
40805
40806 RDKit 2D
40807
40808 20 20 0 0 0 0 0 0 0 0999 V2000
40809 9.5757 0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40810 8.1706 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40811 7.0133 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40812 5.6082 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40813 4.4510 -0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40814 3.0459 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40815 1.8886 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40816 0.4835 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40817 -0.6738 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40818 -2.0789 -0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40819 -2.6040 -2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40820 -1.5538 0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40821 -3.4840 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40822 -4.6413 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40823 -6.0464 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40824 -6.2942 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40825 -5.1369 1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40826 -3.7318 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40827 -2.5745 2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40828 -1.4173 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40829 1 2 1 0
40830 2 3 1 0
40831 3 4 1 0
40832 4 5 1 0
40833 5 6 1 0
40834 6 7 1 0
40835 7 8 1 0
40836 8 9 1 0
40837 9 10 1 0
40838 10 11 2 0
40839 10 12 2 0
40840 10 13 1 0
40841 13 14 2 0
40842 14 15 1 0
40843 15 16 2 0
40844 16 17 1 0
40845 17 18 2 0
40846 18 19 1 0
40847 19 20 3 0
40848 18 13 1 0
40849 M END
40850 $$$$
40851
40852 RDKit 2D
40853
40854 20 20 0 0 0 0 0 0 0 0999 V2000
40855 -1.4173 -2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40856 -2.5745 -2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40857 -3.7318 -1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40858 -5.1369 -1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40859 -6.2942 -0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40860 -6.0464 0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40861 -4.6413 1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40862 -3.4840 0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40863 -2.0789 0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40864 -2.6040 2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40865 -1.5538 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40866 -0.6738 1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40867 0.4835 0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40868 1.8886 1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40869 3.0459 0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40870 4.4510 0.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40871 5.6082 -0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40872 7.0133 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40873 8.1706 -0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40874 9.5757 -0.2353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40875 1 2 3 0
40876 2 3 1 0
40877 3 4 2 0
40878 4 5 1 0
40879 5 6 2 0
40880 6 7 1 0
40881 7 8 2 0
40882 8 9 1 0
40883 9 10 2 0
40884 9 11 2 0
40885 9 12 1 0
40886 12 13 1 0
40887 13 14 1 0
40888 14 15 1 0
40889 15 16 1 0
40890 16 17 1 0
40891 17 18 1 0
40892 18 19 1 0
40893 19 20 1 0
40894 8 3 1 0
40895 M END
40896 $$$$
40897
40898 RDKit 2D
40899
40900 19 19 0 0 0 0 0 0 0 0999 V2000
40901 8.6686 0.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40902 7.5185 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40903 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40904 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40905 3.5504 -0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40906 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40907 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40908 -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40909 -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40910 -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40911 -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40912 -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40913 -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40914 -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40915 -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40916 -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40917 -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40918 -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40919 -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40920 1 2 1 0
40921 2 3 1 0
40922 3 4 1 0
40923 4 5 1 0
40924 5 6 1 0
40925 6 7 1 0
40926 7 8 1 0
40927 8 9 1 0
40928 9 10 2 0
40929 9 11 2 0
40930 9 12 1 0
40931 12 13 2 0
40932 13 14 1 0
40933 14 15 2 0
40934 15 16 1 0
40935 16 17 2 0
40936 17 18 1 0
40937 18 19 3 0
40938 17 12 1 0
40939 M END
40940 $$$$
40941
40942 RDKit 2D
40943
40944 19 19 0 0 0 0 0 0 0 0999 V2000
40945 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40946 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40947 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40948 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40949 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40950 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40951 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40952 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40953 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40954 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40955 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40956 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40957 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40958 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40959 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40960 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40961 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40962 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40963 8.6686 -0.8376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40964 1 2 3 0
40965 2 3 1 0
40966 3 4 2 0
40967 4 5 1 0
40968 5 6 2 0
40969 6 7 1 0
40970 7 8 2 0
40971 8 9 1 0
40972 9 10 2 0
40973 9 11 2 0
40974 9 12 1 0
40975 12 13 1 0
40976 13 14 1 0
40977 14 15 1 0
40978 15 16 1 0
40979 16 17 1 0
40980 17 18 1 0
40981 18 19 1 0
40982 8 3 1 0
40983 M END
40984 $$$$
40985
40986 RDKit 2D
40987
40988 19 19 0 0 0 0 0 0 0 0999 V2000
40989 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40990 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40991 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40992 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
40993 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40994 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40995 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40996 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40997 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
40998 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
40999 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41000 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41001 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41002 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41003 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41004 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41005 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41006 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41007 8.6686 -0.8376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41008 1 2 3 0
41009 2 3 1 0
41010 3 4 2 0
41011 4 5 1 0
41012 5 6 2 0
41013 6 7 1 0
41014 7 8 2 0
41015 8 9 1 0
41016 9 10 2 0
41017 9 11 2 0
41018 9 12 1 0
41019 12 13 1 0
41020 13 14 1 0
41021 14 15 1 0
41022 15 16 1 0
41023 16 17 1 0
41024 17 18 1 0
41025 18 19 1 0
41026 8 3 1 0
41027 M END
41028 $$$$
41029
41030 RDKit 2D
41031
41032 18 18 0 0 0 0 0 0 0 0999 V2000
41033 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41034 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41035 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41036 4.0303 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41037 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41038 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41039 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41040 -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41041 -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41042 -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41043 -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41044 -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41045 -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41046 -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41047 -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41048 -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41049 -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41050 -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41051 1 2 1 0
41052 2 3 1 0
41053 3 4 1 0
41054 4 5 1 0
41055 5 6 1 0
41056 6 7 1 0
41057 7 8 1 0
41058 8 9 2 0
41059 8 10 2 0
41060 8 11 1 0
41061 11 12 2 0
41062 12 13 1 0
41063 13 14 2 0
41064 14 15 1 0
41065 15 16 2 0
41066 16 17 1 0
41067 17 18 3 0
41068 16 11 1 0
41069 M END
41070 $$$$
41071
41072 RDKit 2D
41073
41074 18 18 0 0 0 0 0 0 0 0999 V2000
41075 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41076 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41077 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41078 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41079 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41080 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41081 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41082 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41083 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41084 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41085 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41086 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41087 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41088 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41089 4.0303 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41090 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41091 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41092 7.9985 -0.1776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41093 1 2 3 0
41094 2 3 1 0
41095 3 4 2 0
41096 4 5 1 0
41097 5 6 2 0
41098 6 7 1 0
41099 7 8 2 0
41100 8 9 1 0
41101 9 10 2 0
41102 9 11 2 0
41103 9 12 1 0
41104 12 13 1 0
41105 13 14 1 0
41106 14 15 1 0
41107 15 16 1 0
41108 16 17 1 0
41109 17 18 1 0
41110 8 3 1 0
41111 M END
41112 $$$$
41113
41114 RDKit 2D
41115
41116 18 18 0 0 0 0 0 0 0 0999 V2000
41117 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41118 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41119 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41120 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41121 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41122 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41123 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41124 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41125 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41126 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41127 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41128 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41129 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41130 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41131 4.0303 -0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41132 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41133 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41134 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41135 1 2 3 0
41136 2 3 1 0
41137 3 4 2 0
41138 4 5 1 0
41139 5 6 2 0
41140 6 7 1 0
41141 7 8 2 0
41142 8 9 1 0
41143 9 10 2 0
41144 9 11 2 0
41145 9 12 1 0
41146 12 13 1 0
41147 13 14 1 0
41148 14 15 1 0
41149 15 16 1 0
41150 16 17 1 0
41151 17 18 1 0
41152 8 3 1 0
41153 M END
41154 $$$$
41155
41156 RDKit 2D
41157
41158 17 17 0 0 0 0 0 0 0 0999 V2000
41159 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41160 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41161 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41162 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41163 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41164 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41165 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41166 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41167 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41168 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41169 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41170 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41171 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41172 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41173 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41174 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41175 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41176 1 2 1 0
41177 2 3 1 0
41178 3 4 1 0
41179 4 5 1 0
41180 5 6 1 0
41181 6 7 1 0
41182 7 8 2 0
41183 7 9 2 0
41184 7 10 1 0
41185 10 11 2 0
41186 11 12 1 0
41187 12 13 2 0
41188 13 14 1 0
41189 14 15 2 0
41190 15 16 1 0
41191 16 17 3 0
41192 15 10 1 0
41193 M END
41194 $$$$
41195
41196 RDKit 2D
41197
41198 22 23 0 0 0 0 0 0 0 0999 V2000
41199 -1.6333 -2.8171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41200 -2.8724 -1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41201 -4.1114 -1.1262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41202 -5.4631 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41203 -6.7021 -0.9311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41204 -6.5895 0.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41205 -5.2378 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41206 -3.9987 0.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41207 -2.6471 1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41208 -3.2974 2.3716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41209 -1.9967 -0.3318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41210 -1.2954 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41211 -0.0563 0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41212 1.2954 1.4751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41213 2.5344 0.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41214 3.8861 1.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41215 5.1252 0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41216 5.0125 -1.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41217 6.2516 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41218 7.6032 -1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41219 7.7159 0.2394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41220 6.4769 1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41221 1 2 3 0
41222 2 3 1 0
41223 3 4 2 0
41224 4 5 1 0
41225 5 6 2 0
41226 6 7 1 0
41227 7 8 2 0
41228 8 9 1 0
41229 9 10 2 0
41230 9 11 2 0
41231 9 12 1 0
41232 12 13 1 0
41233 13 14 1 0
41234 14 15 1 0
41235 15 16 1 0
41236 16 17 1 0
41237 17 18 2 0
41238 18 19 1 0
41239 19 20 2 0
41240 20 21 1 0
41241 21 22 2 0
41242 8 3 1 0
41243 22 17 1 0
41244 M END
41245 $$$$
41246
41247 RDKit 2D
41248
41249 17 17 0 0 0 0 0 0 0 0999 V2000
41250 -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41251 -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41252 -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41253 -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41254 -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41255 -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41256 -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41257 -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41258 -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41259 -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41260 -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41261 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41262 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41263 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41264 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41265 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41266 7.0382 -0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41267 1 2 3 0
41268 2 3 1 0
41269 3 4 2 0
41270 4 5 1 0
41271 5 6 2 0
41272 6 7 1 0
41273 7 8 2 0
41274 8 9 1 0
41275 9 10 2 0
41276 9 11 2 0
41277 9 12 1 0
41278 12 13 1 0
41279 13 14 1 0
41280 14 15 1 0
41281 15 16 1 0
41282 16 17 1 0
41283 8 3 1 0
41284 M END
41285 $$$$
41286
41287 RDKit 2D
41288
41289 17 17 0 0 0 0 0 0 0 0999 V2000
41290 -0.1059 -3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41291 -1.2157 -1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41292 -2.3256 -0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41293 -3.7544 -1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41294 -4.8642 -0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41295 -4.5453 1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41296 -3.1165 1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41297 -2.0066 0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41298 -0.5778 0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41299 -1.0344 2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41300 -0.1212 -0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41301 0.8510 1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41302 1.9609 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41303 3.3897 0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41304 4.4995 -0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41305 5.9283 0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41306 7.0382 -0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41307 1 2 3 0
41308 2 3 1 0
41309 3 4 2 0
41310 4 5 1 0
41311 5 6 2 0
41312 6 7 1 0
41313 7 8 2 0
41314 8 9 1 0
41315 9 10 2 0
41316 9 11 2 0
41317 9 12 1 0
41318 12 13 1 0
41319 13 14 1 0
41320 14 15 1 0
41321 15 16 1 0
41322 16 17 1 0
41323 8 3 1 0
41324 M END
41325 $$$$
41326
41327 RDKit 2D
41328
41329 16 16 0 0 0 0 0 0 0 0999 V2000
41330 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41331 4.9249 0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41332 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41333 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41334 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41335 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41336 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41337 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41338 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41339 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41340 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41341 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41342 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41343 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41344 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41345 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41346 1 2 1 0
41347 2 3 1 0
41348 3 4 1 0
41349 4 5 1 0
41350 5 6 1 0
41351 6 7 2 0
41352 6 8 2 0
41353 6 9 1 0
41354 9 10 2 0
41355 10 11 1 0
41356 11 12 2 0
41357 12 13 1 0
41358 13 14 2 0
41359 14 15 1 0
41360 15 16 3 0
41361 14 9 1 0
41362 M END
41363 $$$$
41364
41365 RDKit 2D
41366
41367 21 22 0 0 0 0 0 0 0 0999 V2000
41368 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41369 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41370 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41371 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41372 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41373 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41374 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41375 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41376 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41377 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41378 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41379 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41380 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41381 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41382 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41383 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41384 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41385 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41386 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41387 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41388 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41389 1 2 3 0
41390 2 3 1 0
41391 3 4 2 0
41392 4 5 1 0
41393 5 6 2 0
41394 6 7 1 0
41395 7 8 2 0
41396 8 9 1 0
41397 9 10 2 0
41398 9 11 2 0
41399 9 12 1 0
41400 12 13 1 0
41401 13 14 1 0
41402 14 15 1 0
41403 15 16 1 0
41404 16 17 2 0
41405 17 18 1 0
41406 18 19 2 0
41407 19 20 1 0
41408 20 21 2 0
41409 8 3 1 0
41410 21 16 1 0
41411 M END
41412 $$$$
41413
41414 RDKit 2D
41415
41416 16 16 0 0 0 0 0 0 0 0999 V2000
41417 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41418 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41419 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41420 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41421 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41422 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41423 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41424 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41425 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41426 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41427 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41428 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41429 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41430 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41431 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41432 6.3728 -0.0408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41433 1 2 3 0
41434 2 3 1 0
41435 3 4 2 0
41436 4 5 1 0
41437 5 6 2 0
41438 6 7 1 0
41439 7 8 2 0
41440 8 9 1 0
41441 9 10 2 0
41442 9 11 2 0
41443 9 12 1 0
41444 12 13 1 0
41445 13 14 1 0
41446 14 15 1 0
41447 15 16 1 0
41448 8 3 1 0
41449 M END
41450 $$$$
41451
41452 RDKit 2D
41453
41454 19 19 0 0 0 0 0 0 0 0999 V2000
41455 7.6635 -0.2864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41456 6.2619 0.2477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41457 6.0236 1.7287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41458 5.0984 -0.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41459 3.6968 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41460 2.5333 -1.1117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41461 1.1317 -0.5776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41462 -0.0318 -1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41463 -1.4334 -0.9902 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41464 -1.9676 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41465 -0.8993 0.4114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41466 -2.8351 -0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41467 -3.9985 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41468 -5.4002 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41469 -5.6384 0.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41470 -4.4750 1.5590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41471 -3.0734 1.0249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41472 -1.9099 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41473 -0.7465 2.9185 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41474 1 2 1 0
41475 2 3 1 0
41476 2 4 1 0
41477 4 5 1 0
41478 5 6 1 0
41479 6 7 1 0
41480 7 8 1 0
41481 8 9 1 0
41482 9 10 2 0
41483 9 11 2 0
41484 9 12 1 0
41485 12 13 2 0
41486 13 14 1 0
41487 14 15 2 0
41488 15 16 1 0
41489 16 17 2 0
41490 17 18 1 0
41491 18 19 3 0
41492 17 12 1 0
41493 M END
41494 $$$$
41495
41496 RDKit 2D
41497
41498 20 20 0 0 0 0 0 0 0 0999 V2000
41499 9.5757 0.2353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41500 8.1706 0.7604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41501 7.0133 -0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41502 5.6082 0.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41503 4.4510 -0.6232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41504 3.0459 -0.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41505 1.8886 -1.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41506 0.4835 -0.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41507 -0.6738 -1.4817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41508 -2.0789 -0.9566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41509 -2.6040 -2.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41510 -1.5538 0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41511 -3.4840 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41512 -4.6413 -1.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41513 -6.0464 -0.8608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41514 -6.2942 0.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41515 -5.1369 1.5729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41516 -3.7318 1.0478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41517 -2.5745 2.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41518 -1.4173 2.9565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41519 1 2 1 0
41520 2 3 1 0
41521 3 4 1 0
41522 4 5 1 0
41523 5 6 1 0
41524 6 7 1 0
41525 7 8 1 0
41526 8 9 1 0
41527 9 10 1 0
41528 10 11 2 0
41529 10 12 2 0
41530 10 13 1 0
41531 13 14 2 0
41532 14 15 1 0
41533 15 16 2 0
41534 16 17 1 0
41535 17 18 2 0
41536 18 19 1 0
41537 19 20 3 0
41538 18 13 1 0
41539 M END
41540 $$$$
41541
41542 RDKit 2D
41543
41544 18 18 0 0 0 0 0 0 0 0999 V2000
41545 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41546 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41547 5.4551 -0.3525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41548 4.0303 0.1166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41549 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41550 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41551 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41552 -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41553 -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41554 -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41555 -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41556 -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41557 -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41558 -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41559 -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41560 -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41561 -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41562 -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41563 1 2 1 0
41564 2 3 1 0
41565 3 4 1 0
41566 4 5 1 0
41567 5 6 1 0
41568 6 7 1 0
41569 7 8 1 0
41570 8 9 2 0
41571 8 10 2 0
41572 8 11 1 0
41573 11 12 2 0
41574 12 13 1 0
41575 13 14 2 0
41576 14 15 1 0
41577 15 16 2 0
41578 16 17 1 0
41579 17 18 3 0
41580 16 11 1 0
41581 M END
41582 $$$$
41583
41584 RDKit 2D
41585
41586 17 17 0 0 0 0 0 0 0 0999 V2000
41587 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41588 5.9283 -0.2901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41589 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41590 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41591 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41592 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41593 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41594 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41595 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41596 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41597 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41598 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41599 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41600 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41601 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41602 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41603 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41604 1 2 1 0
41605 2 3 1 0
41606 3 4 1 0
41607 4 5 1 0
41608 5 6 1 0
41609 6 7 1 0
41610 7 8 2 0
41611 7 9 2 0
41612 7 10 1 0
41613 10 11 2 0
41614 11 12 1 0
41615 12 13 2 0
41616 13 14 1 0
41617 14 15 2 0
41618 15 16 1 0
41619 16 17 3 0
41620 15 10 1 0
41621 M END
41622 $$$$
41623
41624 RDKit 2D
41625
41626 16 16 0 0 0 0 0 0 0 0999 V2000
41627 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41628 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41629 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41630 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41631 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41632 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41633 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41634 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41635 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41636 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41637 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41638 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41639 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41640 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41641 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41642 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41643 1 2 3 0
41644 2 3 1 0
41645 3 4 2 0
41646 4 5 1 0
41647 5 6 2 0
41648 6 7 1 0
41649 7 8 2 0
41650 8 9 1 0
41651 9 10 2 0
41652 9 11 2 0
41653 9 12 1 0
41654 12 13 1 0
41655 13 14 1 0
41656 14 15 1 0
41657 15 16 1 0
41658 8 3 1 0
41659 M END
41660 $$$$
41661
41662 RDKit 2D
41663
41664 16 16 0 0 0 0 0 0 0 0999 V2000
41665 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41666 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41667 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41668 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41669 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41670 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41671 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41672 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41673 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41674 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41675 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41676 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41677 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41678 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41679 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41680 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41681 1 2 3 0
41682 2 3 1 0
41683 3 4 2 0
41684 4 5 1 0
41685 5 6 2 0
41686 6 7 1 0
41687 7 8 2 0
41688 8 9 1 0
41689 9 10 2 0
41690 9 11 2 0
41691 9 12 1 0
41692 12 13 1 0
41693 13 14 1 0
41694 14 15 1 0
41695 15 16 1 0
41696 8 3 1 0
41697 M END
41698 $$$$
41699
41700 RDKit 2D
41701
41702 16 16 0 0 0 0 0 0 0 0999 V2000
41703 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41704 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41705 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41706 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41707 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41708 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41709 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41710 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41711 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41712 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41713 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41714 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41715 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41716 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41717 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41718 6.3728 -0.0408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41719 1 2 3 0
41720 2 3 1 0
41721 3 4 2 0
41722 4 5 1 0
41723 5 6 2 0
41724 6 7 1 0
41725 7 8 2 0
41726 8 9 1 0
41727 9 10 2 0
41728 9 11 2 0
41729 9 12 1 0
41730 12 13 1 0
41731 13 14 1 0
41732 14 15 1 0
41733 15 16 1 0
41734 8 3 1 0
41735 M END
41736 $$$$
41737
41738 RDKit 2D
41739
41740 15 15 0 0 0 0 0 0 0 0999 V2000
41741 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41742 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41743 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41744 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41745 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41746 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41747 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41748 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41749 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41750 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41751 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41752 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41753 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41754 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41755 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41756 1 2 1 0
41757 2 3 1 0
41758 3 4 1 0
41759 4 5 1 0
41760 5 6 2 0
41761 5 7 2 0
41762 5 8 1 0
41763 8 9 2 0
41764 9 10 1 0
41765 10 11 2 0
41766 11 12 1 0
41767 12 13 2 0
41768 13 14 1 0
41769 14 15 3 0
41770 13 8 1 0
41771 M END
41772 $$$$
41773
41774 RDKit 2D
41775
41776 23 24 0 0 0 0 0 0 0 0999 V2000
41777 -7.1717 -1.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41778 -5.8491 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41779 -5.8007 0.6113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41780 -4.4782 1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41781 -4.4298 2.8182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41782 -3.2040 0.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41783 -1.8815 1.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41784 -0.6073 0.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41785 0.7153 1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41786 1.9894 0.3599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41787 1.1979 -0.9142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41788 2.7809 1.6341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41789 3.2636 -0.4316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41790 3.2152 -1.9308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41791 4.4894 -2.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41792 5.8120 -2.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41793 5.8603 -0.5153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41794 4.5862 0.2762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41795 4.6345 1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41796 4.6829 3.2746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41797 -3.2524 -0.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41798 -1.9782 -1.7632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41799 -4.5749 -1.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41800 1 2 1 0
41801 2 3 2 0
41802 3 4 1 0
41803 4 5 1 0
41804 4 6 2 0
41805 6 7 1 0
41806 7 8 1 0
41807 8 9 1 0
41808 9 10 1 0
41809 10 11 2 0
41810 10 12 2 0
41811 10 13 1 0
41812 13 14 2 0
41813 14 15 1 0
41814 15 16 2 0
41815 16 17 1 0
41816 17 18 2 0
41817 18 19 1 0
41818 19 20 3 0
41819 6 21 1 0
41820 21 22 1 0
41821 21 23 2 0
41822 23 2 1 0
41823 18 13 1 0
41824 M END
41825 $$$$
41826
41827 RDKit 2D
41828
41829 22 23 0 0 0 0 0 0 0 0999 V2000
41830 -2.5693 -2.9688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41831 -2.4675 -1.4723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41832 -3.7126 -0.6358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41833 -5.0596 -1.2959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41834 -6.3047 -0.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41835 -6.2029 1.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41836 -4.8560 1.6972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41837 -3.6108 0.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41838 -2.2639 1.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41839 -1.0187 0.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41840 0.3282 1.3445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41841 1.5733 0.5080 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41842 0.7369 -0.7371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41843 2.4098 1.7531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41844 2.8185 -0.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41845 2.7167 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41846 3.9618 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41847 5.3087 -2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41848 5.4106 -0.5048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41849 4.1654 0.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41850 4.2672 1.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41851 4.3691 3.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41852 1 2 1 0
41853 2 3 1 0
41854 3 4 2 0
41855 4 5 1 0
41856 5 6 2 0
41857 6 7 1 0
41858 7 8 2 0
41859 8 9 1 0
41860 9 10 1 0
41861 10 11 1 0
41862 11 12 1 0
41863 12 13 2 0
41864 12 14 2 0
41865 12 15 1 0
41866 15 16 2 0
41867 16 17 1 0
41868 17 18 2 0
41869 18 19 1 0
41870 19 20 2 0
41871 20 21 1 0
41872 21 22 3 0
41873 8 3 1 0
41874 20 15 1 0
41875 M END
41876 $$$$
41877
41878 RDKit 2D
41879
41880 21 22 0 0 0 0 0 0 0 0999 V2000
41881 -5.1868 -2.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41882 -5.0685 -1.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41883 -6.3043 -0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41884 -6.1860 1.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41885 -4.8319 1.6721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41886 -3.5961 0.8219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41887 -2.2419 1.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41888 -1.0061 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41889 0.3481 1.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41890 1.5839 0.4121 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41891 0.7338 -0.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41892 2.4340 1.6479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41893 2.8197 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41894 2.7014 -1.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41895 3.9373 -2.7835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41896 5.2914 -2.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41897 5.4097 -0.6430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41898 4.1739 0.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41899 4.2922 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41900 4.4105 3.1978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41901 -3.7144 -0.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41902 1 2 1 0
41903 2 3 2 0
41904 3 4 1 0
41905 4 5 2 0
41906 5 6 1 0
41907 6 7 1 0
41908 7 8 1 0
41909 8 9 1 0
41910 9 10 1 0
41911 10 11 2 0
41912 10 12 2 0
41913 10 13 1 0
41914 13 14 2 0
41915 14 15 1 0
41916 15 16 2 0
41917 16 17 1 0
41918 17 18 2 0
41919 18 19 1 0
41920 19 20 3 0
41921 6 21 2 0
41922 21 2 1 0
41923 18 13 1 0
41924 M END
41925 $$$$
41926
41927 RDKit 2D
41928
41929 22 23 0 0 0 0 0 0 0 0999 V2000
41930 -6.4533 -2.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41931 -5.0585 -2.3189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41932 -4.8390 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41933 -6.0143 0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41934 -5.7948 1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41935 -4.4000 2.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41936 -3.2247 1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41937 -1.8299 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41938 -0.6546 0.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41939 0.7402 1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41940 1.9155 0.4404 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41941 0.9835 -0.7350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41942 2.8475 1.6157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41943 3.0908 -0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41944 2.8713 -1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41945 4.0467 -2.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41946 5.4415 -2.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41947 5.6609 -0.8718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41948 4.4856 0.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41949 4.7051 1.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41950 4.9246 3.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41951 -3.4442 -0.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41952 1 2 1 0
41953 2 3 1 0
41954 3 4 2 0
41955 4 5 1 0
41956 5 6 2 0
41957 6 7 1 0
41958 7 8 1 0
41959 8 9 1 0
41960 9 10 1 0
41961 10 11 1 0
41962 11 12 2 0
41963 11 13 2 0
41964 11 14 1 0
41965 14 15 2 0
41966 15 16 1 0
41967 16 17 2 0
41968 17 18 1 0
41969 18 19 2 0
41970 19 20 1 0
41971 20 21 3 0
41972 7 22 2 0
41973 22 3 1 0
41974 19 14 1 0
41975 M END
41976 $$$$
41977
41978 RDKit 2D
41979
41980 22 23 0 0 0 0 0 0 0 0999 V2000
41981 -8.3750 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41982 -7.1328 -1.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41983 -5.7836 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41984 -5.6764 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41985 -4.3271 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41986 -3.0850 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41987 -1.7357 1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41988 -0.4935 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41989 0.8557 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41990 2.0979 0.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
41991 1.2570 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41992 2.9388 1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41993 3.3401 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41994 3.2329 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41995 4.4751 -2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41996 5.8244 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41997 5.9315 -0.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41998 4.6893 0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41999 4.7965 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42000 4.9036 3.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42001 -3.1921 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42002 -4.5414 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42003 1 2 1 0
42004 2 3 1 0
42005 3 4 2 0
42006 4 5 1 0
42007 5 6 2 0
42008 6 7 1 0
42009 7 8 1 0
42010 8 9 1 0
42011 9 10 1 0
42012 10 11 2 0
42013 10 12 2 0
42014 10 13 1 0
42015 13 14 2 0
42016 14 15 1 0
42017 15 16 2 0
42018 16 17 1 0
42019 17 18 2 0
42020 18 19 1 0
42021 19 20 3 0
42022 6 21 1 0
42023 21 22 2 0
42024 22 3 1 0
42025 18 13 1 0
42026 M END
42027 $$$$
42028
42029 RDKit 2D
42030
42031 21 22 0 0 0 0 0 0 0 0999 V2000
42032 -7.5180 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42033 -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42034 -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42035 -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42036 -3.4912 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42037 -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42038 -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42039 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42040 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42041 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42042 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42043 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42044 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42045 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42046 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42047 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42048 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42049 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42050 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42051 -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42052 -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42053 1 2 1 0
42054 2 3 2 0
42055 3 4 1 0
42056 4 5 2 0
42057 5 6 1 0
42058 6 7 1 0
42059 7 8 1 0
42060 8 9 1 0
42061 9 10 2 0
42062 9 11 2 0
42063 9 12 1 0
42064 12 13 2 0
42065 13 14 1 0
42066 14 15 2 0
42067 15 16 1 0
42068 16 17 2 0
42069 17 18 1 0
42070 18 19 3 0
42071 5 20 1 0
42072 20 21 2 0
42073 21 2 1 0
42074 17 12 1 0
42075 M END
42076 $$$$
42077
42078 RDKit 2D
42079
42080 21 22 0 0 0 0 0 0 0 0999 V2000
42081 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42082 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42083 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42084 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42085 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42086 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42087 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42088 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42089 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42090 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42091 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42092 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42093 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42094 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42095 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42096 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42097 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42098 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42099 7.0548 -1.5488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42100 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42101 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42102 1 2 3 0
42103 2 3 1 0
42104 3 4 2 0
42105 4 5 1 0
42106 5 6 2 0
42107 6 7 1 0
42108 7 8 2 0
42109 8 9 1 0
42110 9 10 2 0
42111 9 11 2 0
42112 9 12 1 0
42113 12 13 1 0
42114 13 14 1 0
42115 14 15 1 0
42116 15 16 2 0
42117 16 17 1 0
42118 17 18 2 0
42119 18 19 1 0
42120 18 20 1 0
42121 20 21 2 0
42122 8 3 1 0
42123 21 15 1 0
42124 M END
42125 $$$$
42126
42127 RDKit 2D
42128
42129 21 22 0 0 0 0 0 0 0 0999 V2000
42130 0.1570 -2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42131 -1.2380 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42132 -2.6330 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42133 -3.8080 -2.1534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42134 -5.2030 -1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42135 -5.4230 -0.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42136 -4.2481 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42137 -2.8531 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42138 -1.6781 1.1953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42139 -2.6106 2.3703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42140 -0.7457 0.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42141 -0.5032 2.1278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42142 0.8918 1.5765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42143 1.1119 0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42144 2.5069 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42145 3.6819 0.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42146 5.0769 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42147 5.2969 -1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42148 6.6919 -2.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42149 3.4618 1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42150 2.0668 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42151 1 2 3 0
42152 2 3 1 0
42153 3 4 2 0
42154 4 5 1 0
42155 5 6 2 0
42156 6 7 1 0
42157 7 8 2 0
42158 8 9 1 0
42159 9 10 2 0
42160 9 11 2 0
42161 9 12 1 0
42162 12 13 1 0
42163 13 14 2 0
42164 14 15 1 0
42165 15 16 2 0
42166 16 17 1 0
42167 17 18 1 0
42168 18 19 1 0
42169 16 20 1 0
42170 20 21 2 0
42171 8 3 1 0
42172 21 13 1 0
42173 M END
42174 $$$$
42175
42176 RDKit 2D
42177
42178 22 23 0 0 0 0 0 0 0 0999 V2000
42179 -8.3750 -0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42180 -7.1328 -1.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42181 -5.7836 -0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42182 -5.6764 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42183 -4.3271 1.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42184 -3.0850 0.7336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42185 -1.7357 1.3889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42186 -0.4935 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42187 0.8557 1.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42188 2.0979 0.3625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42189 1.2570 -0.8797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42190 2.9388 1.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42191 3.3401 -0.4784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42192 3.2329 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42193 4.4751 -2.8154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42194 5.8244 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42195 5.9315 -0.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42196 4.6893 0.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42197 4.7965 1.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42198 4.9036 3.1692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42199 -3.1921 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42200 -4.5414 -1.4179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42201 1 2 1 0
42202 2 3 1 0
42203 3 4 2 0
42204 4 5 1 0
42205 5 6 2 0
42206 6 7 1 0
42207 7 8 1 0
42208 8 9 1 0
42209 9 10 1 0
42210 10 11 2 0
42211 10 12 2 0
42212 10 13 1 0
42213 13 14 2 0
42214 14 15 1 0
42215 15 16 2 0
42216 16 17 1 0
42217 17 18 2 0
42218 18 19 1 0
42219 19 20 3 0
42220 6 21 1 0
42221 21 22 2 0
42222 22 3 1 0
42223 18 13 1 0
42224 M END
42225 $$$$
42226
42227 RDKit 2D
42228
42229 21 22 0 0 0 0 0 0 0 0999 V2000
42230 -0.7958 -2.7189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42231 -2.0620 -1.9148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42232 -3.3283 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42233 -4.6578 -1.8053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42234 -5.9241 -1.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42235 -5.8608 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42236 -4.5313 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42237 -3.2651 0.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42238 -1.9356 1.0826 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42239 -2.6301 2.4121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42240 -1.2410 -0.2469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42241 -0.6061 1.7771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42242 0.6602 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42243 1.9897 1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42244 3.2560 0.8635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42245 3.1927 -0.6352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42246 4.4590 -1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42247 5.7885 -0.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42248 7.0548 -1.5488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42249 5.8517 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42250 4.5855 1.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42251 1 2 3 0
42252 2 3 1 0
42253 3 4 2 0
42254 4 5 1 0
42255 5 6 2 0
42256 6 7 1 0
42257 7 8 2 0
42258 8 9 1 0
42259 9 10 2 0
42260 9 11 2 0
42261 9 12 1 0
42262 12 13 1 0
42263 13 14 1 0
42264 14 15 1 0
42265 15 16 2 0
42266 16 17 1 0
42267 17 18 2 0
42268 18 19 1 0
42269 18 20 1 0
42270 20 21 2 0
42271 8 3 1 0
42272 21 15 1 0
42273 M END
42274 $$$$
42275
42276 RDKit 2D
42277
42278 20 21 0 0 0 0 0 0 0 0999 V2000
42279 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42280 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42281 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42282 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42283 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42284 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42285 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42286 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42287 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42288 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42289 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42290 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42291 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42292 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42293 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42294 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42295 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42296 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42297 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42298 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42299 1 2 3 0
42300 2 3 1 0
42301 3 4 2 0
42302 4 5 1 0
42303 5 6 2 0
42304 6 7 1 0
42305 7 8 2 0
42306 8 9 1 0
42307 9 10 2 0
42308 9 11 2 0
42309 9 12 1 0
42310 12 13 1 0
42311 13 14 1 0
42312 14 15 1 0
42313 15 16 2 0
42314 16 17 1 0
42315 17 18 2 0
42316 18 19 1 0
42317 19 20 2 0
42318 8 3 1 0
42319 20 15 1 0
42320 M END
42321 $$$$
42322
42323 RDKit 2D
42324
42325 20 21 0 0 0 0 0 0 0 0999 V2000
42326 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42327 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42328 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42329 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42330 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42331 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42332 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42333 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42334 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42335 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42336 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42337 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42338 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42339 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42340 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42341 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42342 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42343 6.0958 -1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42344 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42345 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42346 1 2 3 0
42347 2 3 1 0
42348 3 4 2 0
42349 4 5 1 0
42350 5 6 2 0
42351 6 7 1 0
42352 7 8 2 0
42353 8 9 1 0
42354 9 10 2 0
42355 9 11 2 0
42356 9 12 1 0
42357 12 13 1 0
42358 13 14 1 0
42359 14 15 1 0
42360 15 16 2 0
42361 16 17 1 0
42362 17 18 2 0
42363 18 19 1 0
42364 19 20 2 0
42365 8 3 1 0
42366 20 15 1 0
42367 M END
42368 $$$$
42369
42370 RDKit 2D
42371
42372 20 21 0 0 0 0 0 0 0 0999 V2000
42373 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42374 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42375 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42376 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42377 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42378 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42379 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42380 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42381 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42382 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42383 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42384 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42385 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42386 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42387 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42388 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42389 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42390 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42391 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42392 5.0023 1.2469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42393 1 2 3 0
42394 2 3 1 0
42395 3 4 2 0
42396 4 5 1 0
42397 5 6 2 0
42398 6 7 1 0
42399 7 8 2 0
42400 8 9 1 0
42401 9 10 2 0
42402 9 11 2 0
42403 9 12 1 0
42404 12 13 1 0
42405 13 14 1 0
42406 14 15 1 0
42407 15 16 2 0
42408 16 17 1 0
42409 17 18 2 0
42410 18 19 1 0
42411 19 20 2 0
42412 8 3 1 0
42413 20 15 1 0
42414 M END
42415 $$$$
42416
42417 RDKit 2D
42418
42419 20 21 0 0 0 0 0 0 0 0999 V2000
42420 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42421 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42422 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42423 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42424 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42425 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42426 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42427 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42428 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42429 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42430 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42431 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42432 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42433 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42434 3.6417 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42435 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42436 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42437 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42438 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42439 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42440 1 2 3 0
42441 2 3 1 0
42442 3 4 2 0
42443 4 5 1 0
42444 5 6 2 0
42445 6 7 1 0
42446 7 8 2 0
42447 8 9 1 0
42448 9 10 2 0
42449 9 11 2 0
42450 9 12 1 0
42451 12 13 1 0
42452 13 14 1 0
42453 14 15 1 0
42454 15 16 2 0
42455 16 17 1 0
42456 17 18 1 0
42457 18 19 1 0
42458 19 20 1 0
42459 8 3 1 0
42460 20 15 1 0
42461 M END
42462 $$$$
42463
42464 RDKit 2D
42465
42466 19 19 0 0 0 0 0 0 0 0999 V2000
42467 -0.7112 -2.9957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42468 -1.8019 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42469 -2.8925 -0.9361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42470 -4.3297 -1.3657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42471 -5.4204 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42472 -5.0739 1.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42473 -3.6367 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42474 -2.5460 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42475 -1.1089 0.9530 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42476 -1.5385 2.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42477 -0.6793 -0.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42478 0.3283 1.3826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42479 1.4189 0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42480 2.8561 0.7825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42481 3.9467 -0.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42482 3.6002 -1.7067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42483 5.3839 0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42484 5.7304 1.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42485 6.4745 -0.8475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42486 1 2 3 0
42487 2 3 1 0
42488 3 4 2 0
42489 4 5 1 0
42490 5 6 2 0
42491 6 7 1 0
42492 7 8 2 0
42493 8 9 1 0
42494 9 10 2 0
42495 9 11 2 0
42496 9 12 1 0
42497 12 13 1 0
42498 13 14 1 0
42499 14 15 1 0
42500 15 16 1 1
42501 15 17 1 0
42502 17 18 2 0
42503 17 19 1 0
42504 8 3 1 0
42505 M END
42506 $$$$
42507
42508 RDKit 2D
42509
42510 15 15 0 0 0 0 0 0 0 0999 V2000
42511 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42512 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42513 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42514 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42515 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42516 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42517 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42518 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42519 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42520 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42521 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42522 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42523 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42524 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42525 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42526 1 2 3 0
42527 2 3 1 0
42528 3 4 2 0
42529 4 5 1 0
42530 5 6 2 0
42531 6 7 1 0
42532 7 8 2 0
42533 8 9 1 0
42534 9 10 2 0
42535 9 11 2 0
42536 9 12 1 0
42537 12 13 1 0
42538 13 14 1 0
42539 14 15 1 0
42540 8 3 1 0
42541 M END
42542 $$$$
42543
42544 RDKit 2D
42545
42546 15 15 0 0 0 0 0 0 0 0999 V2000
42547 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42548 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42549 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42550 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42551 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42552 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42553 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42554 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42555 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42556 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42557 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42558 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42559 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42560 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42561 5.3482 -0.4549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42562 1 2 3 0
42563 2 3 1 0
42564 3 4 2 0
42565 4 5 1 0
42566 5 6 2 0
42567 6 7 1 0
42568 7 8 2 0
42569 8 9 1 0
42570 9 10 2 0
42571 9 11 2 0
42572 9 12 1 0
42573 12 13 1 0
42574 13 14 1 0
42575 14 15 1 0
42576 8 3 1 0
42577 M END
42578 $$$$
42579
42580 RDKit 2D
42581
42582 22 22 0 0 0 0 0 0 0 0999 V2000
42583 4.2625 2.4615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42584 4.0745 0.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42585 3.8866 -0.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42586 5.5627 0.7854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42587 6.1440 -0.5974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42588 7.6322 -0.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42589 8.2135 -2.1681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42590 2.5863 1.1613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42591 1.6795 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42592 0.1913 0.1544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42593 -0.7155 -1.0404 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42594 -2.2037 -0.8525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42595 -2.3917 -2.3407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42596 -2.0158 0.6357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42597 -3.6919 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42598 -4.5988 -1.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42599 -6.0869 -1.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42600 -6.6683 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42601 -5.7614 0.9062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42602 -4.2732 0.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42603 -3.3664 1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42604 -2.4595 3.1079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42605 1 2 1 0
42606 2 3 1 0
42607 2 4 1 0
42608 4 5 1 0
42609 5 6 1 0
42610 6 7 1 0
42611 2 8 1 0
42612 8 9 1 0
42613 9 10 1 0
42614 10 11 1 0
42615 11 12 1 0
42616 12 13 2 0
42617 12 14 2 0
42618 12 15 1 0
42619 15 16 2 0
42620 16 17 1 0
42621 17 18 2 0
42622 18 19 1 0
42623 19 20 2 0
42624 20 21 1 0
42625 21 22 3 0
42626 20 15 1 0
42627 M END
42628 $$$$
42629
42630 RDKit 2D
42631
42632 21 21 0 0 0 0 0 0 0 0999 V2000
42633 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42634 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42635 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42636 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42637 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42638 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42639 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42640 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42641 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42642 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42643 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42644 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42645 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42646 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42647 2.5305 0.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42648 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42649 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42650 6.4946 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42651 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42652 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42653 10.2455 -0.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42654 1 2 3 0
42655 2 3 1 0
42656 3 4 2 0
42657 4 5 1 0
42658 5 6 2 0
42659 6 7 1 0
42660 7 8 2 0
42661 8 9 1 0
42662 9 10 2 0
42663 9 11 2 0
42664 9 12 1 0
42665 12 13 1 0
42666 13 14 1 0
42667 14 15 1 0
42668 15 16 1 0
42669 16 17 1 0
42670 17 18 1 0
42671 18 19 1 0
42672 19 20 1 0
42673 20 21 1 0
42674 8 3 1 0
42675 M END
42676 $$$$
42677
42678 RDKit 2D
42679
42680 21 21 0 0 0 0 0 0 0 0999 V2000
42681 -1.8604 -2.9439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42682 -3.0395 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42683 -4.2187 -1.0897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42684 -5.6112 -1.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42685 -6.7904 -0.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42686 -6.5770 0.7646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42687 -5.1845 1.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42688 -4.0054 0.3951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42689 -2.6129 0.9527 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42690 -3.1705 2.3452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42691 -2.0552 -0.4398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42692 -1.2204 1.5103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42693 -0.0412 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42694 1.3513 1.1408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42695 2.5305 0.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42696 3.9230 0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42697 5.1021 -0.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42698 6.4946 0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42699 7.6738 -0.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42700 9.0663 0.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42701 10.2455 -0.8948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42702 1 2 3 0
42703 2 3 1 0
42704 3 4 2 0
42705 4 5 1 0
42706 5 6 2 0
42707 6 7 1 0
42708 7 8 2 0
42709 8 9 1 0
42710 9 10 2 0
42711 9 11 2 0
42712 9 12 1 0
42713 12 13 1 0
42714 13 14 1 0
42715 14 15 1 0
42716 15 16 1 0
42717 16 17 1 0
42718 17 18 1 0
42719 18 19 1 0
42720 19 20 1 0
42721 20 21 1 0
42722 8 3 1 0
42723 M END
42724 $$$$
42725
42726 RDKit 2D
42727
42728 18 18 0 0 0 0 0 0 0 0999 V2000
42729 -0.5501 -2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42730 -1.6687 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42731 -2.7874 -0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42732 -4.2121 -1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42733 -5.3308 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42734 -5.0247 1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42735 -3.5999 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42736 -2.4813 0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42737 -1.0565 0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42738 -1.5256 2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42739 -0.5874 -0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42740 0.3683 1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42741 1.4869 0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42742 2.9117 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42743 4.0303 -0.1166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42744 5.4551 0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42745 6.5737 -0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42746 7.9985 -0.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42747 1 2 3 0
42748 2 3 1 0
42749 3 4 2 0
42750 4 5 1 0
42751 5 6 2 0
42752 6 7 1 0
42753 7 8 2 0
42754 8 9 1 0
42755 9 10 2 0
42756 9 11 2 0
42757 9 12 1 0
42758 12 13 1 0
42759 13 14 1 0
42760 14 15 1 0
42761 15 16 1 0
42762 16 17 1 0
42763 17 18 1 0
42764 8 3 1 0
42765 M END
42766 $$$$
42767
42768 RDKit 2D
42769
42770 16 16 0 0 0 0 0 0 0 0999 V2000
42771 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42772 4.9249 0.4328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42773 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42774 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42775 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42776 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42777 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42778 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42779 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42780 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42781 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42782 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42783 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42784 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42785 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42786 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42787 1 2 1 0
42788 2 3 1 0
42789 3 4 1 0
42790 4 5 1 0
42791 5 6 1 0
42792 6 7 2 0
42793 6 8 2 0
42794 6 9 1 0
42795 9 10 2 0
42796 10 11 1 0
42797 11 12 2 0
42798 12 13 1 0
42799 13 14 2 0
42800 14 15 1 0
42801 15 16 3 0
42802 14 9 1 0
42803 M END
42804 $$$$
42805
42806 RDKit 2D
42807
42808 21 22 0 0 0 0 0 0 0 0999 V2000
42809 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42810 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42811 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42812 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42813 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42814 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42815 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42816 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42817 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42818 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42819 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42820 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42821 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42822 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42823 2.9739 -0.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42824 4.4343 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42825 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42826 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42827 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42828 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42829 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42830 1 2 3 0
42831 2 3 1 0
42832 3 4 2 0
42833 4 5 1 0
42834 5 6 2 0
42835 6 7 1 0
42836 7 8 2 0
42837 8 9 1 0
42838 9 10 2 0
42839 9 11 2 0
42840 9 12 1 0
42841 12 13 1 0
42842 13 14 1 0
42843 14 15 1 0
42844 15 16 1 0
42845 16 17 2 0
42846 17 18 1 0
42847 18 19 2 0
42848 19 20 1 0
42849 20 21 2 0
42850 8 3 1 0
42851 21 16 1 0
42852 M END
42853 $$$$
42854
42855 RDKit 2D
42856
42857 15 15 0 0 0 0 0 0 0 0999 V2000
42858 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42859 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42860 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42861 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42862 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42863 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42864 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42865 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42866 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42867 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42868 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42869 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42870 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42871 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42872 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42873 1 2 3 0
42874 2 3 1 0
42875 3 4 2 0
42876 4 5 1 0
42877 5 6 2 0
42878 6 7 1 0
42879 7 8 2 0
42880 8 9 1 0
42881 9 10 2 0
42882 9 11 2 0
42883 9 12 1 0
42884 12 13 1 0
42885 13 14 1 0
42886 14 15 1 0
42887 8 3 1 0
42888 M END
42889 $$$$
42890
42891 RDKit 2D
42892
42893 14 14 0 0 0 0 0 0 0 0999 V2000
42894 4.6954 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42895 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42896 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42897 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42898 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42899 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42900 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42901 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42902 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42903 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42904 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42905 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42906 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42907 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42908 1 2 1 0
42909 2 3 1 0
42910 3 4 1 0
42911 4 5 2 0
42912 4 6 2 0
42913 4 7 1 0
42914 7 8 2 0
42915 8 9 1 0
42916 9 10 2 0
42917 10 11 1 0
42918 11 12 2 0
42919 12 13 1 0
42920 13 14 3 0
42921 12 7 1 0
42922 M END
42923 $$$$
42924
42925 RDKit 2D
42926
42927 15 15 0 0 0 0 0 0 0 0999 V2000
42928 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42929 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42930 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42931 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42932 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42933 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42934 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42935 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42936 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42937 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42938 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42939 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42940 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42941 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42942 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42943 1 2 2 0
42944 2 3 1 0
42945 3 4 1 0
42946 4 5 1 0
42947 5 6 2 0
42948 5 7 2 0
42949 5 8 1 0
42950 8 9 2 0
42951 9 10 1 0
42952 10 11 2 0
42953 11 12 1 0
42954 12 13 2 0
42955 13 14 1 0
42956 14 15 3 0
42957 13 8 1 0
42958 M END
42959 $$$$
42960
42961 RDKit 2D
42962
42963 18 18 0 0 0 0 0 0 0 0999 V2000
42964 -0.6081 -3.0729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42965 -1.6658 -2.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42966 -2.7236 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42967 -4.1735 -1.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42968 -5.2313 -0.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42969 -4.8391 1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42970 -3.3892 1.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42971 -2.3314 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42972 -0.8815 0.8863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
42973 -1.2658 2.3362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42974 -0.4972 -0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42975 0.5685 1.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
42976 1.6262 0.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42977 3.0762 0.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42978 4.1339 -0.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42979 5.5839 -0.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42980 5.9761 1.3599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42981 6.6417 -1.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
42982 1 2 3 0
42983 2 3 1 0
42984 3 4 2 0
42985 4 5 1 0
42986 5 6 2 0
42987 6 7 1 0
42988 7 8 2 0
42989 8 9 1 0
42990 9 10 2 0
42991 9 11 2 0
42992 9 12 1 0
42993 12 13 1 0
42994 13 14 1 0
42995 14 15 2 0
42996 15 16 1 0
42997 16 17 2 0
42998 16 18 1 0
42999 8 3 1 0
43000 M END
43001 $$$$
43002
43003 RDKit 2D
43004
43005 22 22 0 0 0 0 0 0 0 0999 V2000
43006 8.4557 -1.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43007 6.9565 -1.1101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43008 6.1651 -2.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43009 6.2487 0.2124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43010 4.7495 0.2606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43011 4.0417 1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43012 2.5424 1.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43013 1.8346 2.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43014 1.7510 0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43015 0.2518 0.4054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43016 -0.5396 -0.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43017 -2.0388 -0.8205 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43018 -2.0871 -2.3198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43019 -1.9906 0.6787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43020 -3.5380 -0.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43021 -4.3295 -2.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43022 -5.8287 -1.9982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43023 -6.5365 -0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43024 -5.7451 0.5985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43025 -4.2459 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43026 -3.4544 1.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43027 -2.6630 3.0987 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43028 1 2 1 0
43029 2 3 1 0
43030 2 4 2 3
43031 4 5 1 0
43032 5 6 1 0
43033 6 7 1 0
43034 7 8 1 0
43035 7 9 2 0
43036 9 10 1 0
43037 10 11 1 0
43038 11 12 1 0
43039 12 13 2 0
43040 12 14 2 0
43041 12 15 1 0
43042 15 16 2 0
43043 16 17 1 0
43044 17 18 2 0
43045 18 19 1 0
43046 19 20 2 0
43047 20 21 1 0
43048 21 22 3 0
43049 20 15 1 0
43050 M END
43051 $$$$
43052
43053 RDKit 2D
43054
43055 23 26 0 0 0 0 0 0 0 0999 V2000
43056 -1.4288 -3.0671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43057 -2.4538 -1.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43058 -3.4788 -0.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43059 -4.9397 -1.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43060 -5.9647 -0.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43061 -5.5287 1.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43062 -4.0678 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43063 -3.0428 0.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43064 -1.5819 0.8986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43065 -1.2418 -0.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43066 -1.9220 2.3595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43067 -0.1209 1.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43068 0.9041 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43069 2.3650 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43070 3.3900 -0.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43071 4.8509 -0.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43072 5.2869 1.1638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43073 4.2619 2.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43074 2.6140 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43075 2.9540 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43076 4.4150 -1.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43077 1.9290 -0.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43078 2.8009 1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43079 1 2 3 0
43080 2 3 1 0
43081 3 4 2 0
43082 4 5 1 0
43083 5 6 2 0
43084 6 7 1 0
43085 7 8 2 0
43086 8 9 1 0
43087 9 10 2 0
43088 9 11 2 0
43089 9 12 1 0
43090 12 13 1 0
43091 14 13 1 6
43092 14 15 1 0
43093 16 15 1 6
43094 16 17 1 0
43095 18 17 1 6
43096 18 19 1 0
43097 20 19 1 1
43098 20 21 1 0
43099 20 22 1 0
43100 18 23 1 0
43101 8 3 1 0
43102 22 14 1 0
43103 23 14 1 0
43104 21 16 1 0
43105 M END
43106 $$$$
43107
43108 RDKit 2D
43109
43110 22 23 0 0 0 0 0 0 0 0999 V2000
43111 -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43112 -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43113 -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43114 -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43115 -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43116 -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43117 -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43118 -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43119 -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43120 -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43121 -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43122 -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43123 0.4132 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43124 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43125 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43126 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43127 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43128 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43129 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43130 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43131 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43132 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43133 1 2 3 0
43134 2 3 1 0
43135 3 4 2 0
43136 4 5 1 0
43137 5 6 2 0
43138 6 7 1 0
43139 7 8 2 0
43140 8 9 1 0
43141 9 10 2 0
43142 9 11 2 0
43143 9 12 1 0
43144 12 13 1 0
43145 14 13 1 6
43146 14 15 1 0
43147 15 16 1 0
43148 16 17 1 0
43149 17 18 1 1
43150 18 19 2 0
43151 18 20 1 0
43152 17 21 1 0
43153 21 22 1 0
43154 8 3 1 0
43155 22 14 1 0
43156 M END
43157 $$$$
43158
43159 RDKit 2D
43160
43161 20 21 0 0 0 0 0 0 0 0999 V2000
43162 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43163 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43164 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43165 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43166 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43167 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43168 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43169 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43170 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43171 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43172 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43173 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43174 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43175 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43176 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43177 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43178 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43179 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43180 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43181 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43182 1 2 3 0
43183 2 3 1 0
43184 3 4 2 0
43185 4 5 1 0
43186 5 6 2 0
43187 6 7 1 0
43188 7 8 2 0
43189 8 9 1 0
43190 9 10 2 0
43191 9 11 2 0
43192 9 12 1 0
43193 12 13 1 0
43194 14 13 1 6
43195 14 15 1 0
43196 15 16 1 0
43197 16 17 1 0
43198 17 18 1 0
43199 18 19 1 0
43200 19 20 1 1
43201 8 3 1 0
43202 19 14 1 0
43203 M END
43204 $$$$
43205
43206 RDKit 2D
43207
43208 18 19 0 0 0 0 0 0 0 0999 V2000
43209 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43210 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43211 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43212 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43213 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43214 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43215 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43216 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43217 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43218 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43219 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43220 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43221 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43222 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43223 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43224 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43225 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43226 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43227 1 2 3 0
43228 2 3 1 0
43229 3 4 2 0
43230 4 5 1 0
43231 5 6 2 0
43232 6 7 1 0
43233 7 8 2 0
43234 8 9 1 0
43235 9 10 2 0
43236 9 11 2 0
43237 9 12 1 0
43238 12 13 1 0
43239 14 13 1 1
43240 14 15 1 0
43241 15 16 1 0
43242 16 17 1 0
43243 17 18 1 0
43244 8 3 1 0
43245 18 14 1 0
43246 M END
43247 $$$$
43248
43249 RDKit 2D
43250
43251 22 24 0 0 0 0 0 0 0 0999 V2000
43252 3.7420 0.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43253 3.9264 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43254 2.9636 0.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43255 5.4190 0.0481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43256 4.5436 1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43257 3.0510 1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43258 2.4339 -0.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43259 0.9413 -0.3991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43260 0.0659 0.8189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43261 -1.4267 0.6698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43262 -1.2776 -0.8227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43263 -1.5758 2.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43264 -2.9193 0.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43265 -3.7947 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43266 -5.2872 1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43267 -5.9044 0.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43268 -5.0290 -0.9955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43269 -3.5364 -0.8464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43270 -2.6610 -2.0644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43271 -1.7856 -3.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43272 3.3092 -1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43273 4.8018 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43274 1 2 1 0
43275 2 3 1 0
43276 2 4 1 0
43277 4 5 1 1
43278 5 6 1 0
43279 6 7 1 0
43280 7 8 1 6
43281 8 9 1 0
43282 9 10 1 0
43283 10 11 2 0
43284 10 12 2 0
43285 10 13 1 0
43286 13 14 2 0
43287 14 15 1 0
43288 15 16 2 0
43289 16 17 1 0
43290 17 18 2 0
43291 18 19 1 0
43292 19 20 3 0
43293 7 21 1 0
43294 21 22 1 1
43295 21 2 1 0
43296 22 4 1 0
43297 18 13 1 0
43298 M END
43299 $$$$
43300
43301 RDKit 2D
43302
43303 20 21 0 0 0 0 0 0 0 0999 V2000
43304 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43305 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43306 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43307 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43308 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43309 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43310 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43311 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43312 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43313 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43314 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43315 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43316 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43317 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43318 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43319 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43320 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43321 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43322 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43323 2.6101 2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43324 1 2 3 0
43325 2 3 1 0
43326 3 4 2 0
43327 4 5 1 0
43328 5 6 2 0
43329 6 7 1 0
43330 7 8 2 0
43331 8 9 1 0
43332 9 10 2 0
43333 9 11 2 0
43334 9 12 1 0
43335 12 13 1 0
43336 14 13 1 1
43337 14 15 1 0
43338 15 16 1 0
43339 16 17 1 0
43340 17 18 1 0
43341 18 19 1 0
43342 19 20 1 6
43343 8 3 1 0
43344 19 14 1 0
43345 M END
43346 $$$$
43347
43348 RDKit 2D
43349
43350 18 19 0 0 0 0 0 0 0 0999 V2000
43351 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43352 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43353 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43354 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43355 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43356 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43357 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43358 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43359 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43360 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43361 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43362 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43363 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43364 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43365 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43366 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43367 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43368 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43369 1 2 3 0
43370 2 3 1 0
43371 3 4 2 0
43372 4 5 1 0
43373 5 6 2 0
43374 6 7 1 0
43375 7 8 2 0
43376 8 9 1 0
43377 9 10 2 0
43378 9 11 2 0
43379 9 12 1 0
43380 12 13 1 0
43381 14 13 1 6
43382 14 15 1 0
43383 15 16 1 0
43384 16 17 1 0
43385 17 18 1 0
43386 8 3 1 0
43387 18 14 1 0
43388 M END
43389 $$$$
43390
43391 RDKit 2D
43392
43393 23 24 0 0 0 0 0 0 0 0999 V2000
43394 -1.8191 -3.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43395 -2.6847 -2.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43396 -3.5502 -0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43397 -5.0440 -1.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43398 -5.9096 0.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43399 -5.2814 1.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43400 -3.7877 1.6905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43401 -2.9221 0.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43402 -1.4284 0.6026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43403 -1.5655 2.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43404 -1.2913 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43405 0.0653 0.7397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43406 0.9309 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43407 2.4246 -0.3483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43408 2.0302 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43409 3.0864 2.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43410 4.5369 1.7821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43411 2.6920 3.6113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43412 2.3003 -1.8431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43413 3.5327 -2.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43414 4.8894 -2.0585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43415 5.0138 -0.5637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43416 3.7814 0.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43417 1 2 3 0
43418 2 3 1 0
43419 3 4 2 0
43420 4 5 1 0
43421 5 6 2 0
43422 6 7 1 0
43423 7 8 2 0
43424 8 9 1 0
43425 9 10 2 0
43426 9 11 2 0
43427 9 12 1 0
43428 12 13 1 0
43429 13 14 1 0
43430 14 15 1 0
43431 15 16 1 0
43432 16 17 2 0
43433 16 18 1 0
43434 14 19 1 0
43435 19 20 1 0
43436 20 21 1 0
43437 21 22 1 0
43438 22 23 1 0
43439 8 3 1 0
43440 23 14 1 0
43441 M END
43442 $$$$
43443
43444 RDKit 2D
43445
43446 19 20 0 0 0 0 0 0 0 0999 V2000
43447 -0.8746 -3.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43448 -1.7876 -2.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43449 -2.7006 -0.8778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43450 -4.1878 -1.0734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43451 -5.1008 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43452 -4.5267 1.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43453 -3.0395 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43454 -2.1265 0.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43455 -0.6393 0.7036 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43456 -0.8349 2.1908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43457 -0.4436 -0.7836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43458 0.8479 0.8992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43459 1.7609 -0.2909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43460 3.2481 -0.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43461 3.0525 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43462 4.2426 2.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43463 3.4438 -1.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43464 4.9309 -1.3868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43465 4.7353 0.1004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43466 1 2 3 0
43467 2 3 1 0
43468 3 4 2 0
43469 4 5 1 0
43470 5 6 2 0
43471 6 7 1 0
43472 7 8 2 0
43473 8 9 1 0
43474 9 10 2 0
43475 9 11 2 0
43476 9 12 1 0
43477 12 13 1 0
43478 13 14 1 0
43479 14 15 1 0
43480 15 16 1 0
43481 14 17 1 0
43482 17 18 1 0
43483 18 19 1 0
43484 8 3 1 0
43485 19 14 1 0
43486 M END
43487 $$$$
43488
43489 RDKit 2D
43490
43491 23 24 0 0 0 0 0 0 0 0999 V2000
43492 -6.6671 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43493 -5.1692 -1.4240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43494 -4.3518 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43495 -5.0323 1.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43496 -4.2149 2.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43497 -2.7169 2.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43498 -2.0364 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43499 -0.5385 0.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43500 0.1420 -0.4034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43501 1.6399 -0.4824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43502 1.7189 1.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43503 1.5609 -1.9804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43504 3.1378 -0.5615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43505 3.8183 -1.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43506 5.3162 -1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43507 6.1336 -0.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43508 5.4531 0.6172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43509 3.9552 0.6962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43510 3.2747 2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43511 2.5942 3.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43512 -2.8538 -0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43513 -2.1733 -1.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43514 -2.9908 -2.8398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43515 1 2 1 0
43516 2 3 1 0
43517 3 4 2 0
43518 4 5 1 0
43519 5 6 2 0
43520 6 7 1 0
43521 7 8 1 0
43522 8 9 1 0
43523 9 10 1 0
43524 10 11 2 0
43525 10 12 2 0
43526 10 13 1 0
43527 13 14 2 0
43528 14 15 1 0
43529 15 16 2 0
43530 16 17 1 0
43531 17 18 2 0
43532 18 19 1 0
43533 19 20 3 0
43534 7 21 2 0
43535 21 22 1 0
43536 22 23 1 0
43537 21 3 1 0
43538 18 13 1 0
43539 M END
43540 $$$$
43541
43542 RDKit 2D
43543
43544 23 24 0 0 0 0 0 0 0 0999 V2000
43545 -7.3828 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43546 -6.5187 0.0337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43547 -5.0248 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43548 -4.3950 1.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43549 -2.9011 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43550 -2.0370 0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43551 -0.5432 0.5746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43552 0.3209 -0.6515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43553 1.8148 -0.5162 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43554 1.6796 0.9777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43555 1.9501 -2.0101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43556 3.3087 -0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43557 4.1728 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43558 5.6667 -1.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43559 6.2965 -0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43560 5.4324 1.1156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43561 3.9385 0.9804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43562 3.0744 2.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43563 2.2104 3.4326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43564 -2.6669 -0.9220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43565 -1.8028 -2.1481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43566 -2.4326 -3.5095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43567 -4.1608 -1.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43568 1 2 1 0
43569 2 3 1 0
43570 3 4 2 0
43571 4 5 1 0
43572 5 6 2 0
43573 6 7 1 0
43574 7 8 1 0
43575 8 9 1 0
43576 9 10 2 0
43577 9 11 2 0
43578 9 12 1 0
43579 12 13 2 0
43580 13 14 1 0
43581 14 15 2 0
43582 15 16 1 0
43583 16 17 2 0
43584 17 18 1 0
43585 18 19 3 0
43586 6 20 1 0
43587 20 21 1 0
43588 21 22 1 0
43589 20 23 2 0
43590 23 3 1 0
43591 17 12 1 0
43592 M END
43593 $$$$
43594
43595 RDKit 2D
43596
43597 23 24 0 0 0 0 0 0 0 0999 V2000
43598 -6.4010 -2.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43599 -4.9052 -2.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43600 -4.2537 -1.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43601 -5.0981 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43602 -4.4466 1.3114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43603 -2.9507 1.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43604 -2.2993 2.7739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43605 -3.1436 4.0137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43606 -2.1064 0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43607 -0.6105 0.2944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43608 0.2339 -0.9454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43609 1.7297 -0.8340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43610 1.6184 0.6618 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43611 1.8411 -2.3299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43612 3.2256 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43613 4.0700 -1.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43614 5.5658 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43615 6.2173 -0.4999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43616 5.3729 0.7398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43617 3.8771 0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43618 3.0327 1.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43619 2.1883 3.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43620 -2.7578 -1.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43621 1 2 1 0
43622 2 3 1 0
43623 3 4 2 0
43624 4 5 1 0
43625 5 6 2 0
43626 6 7 1 0
43627 7 8 1 0
43628 6 9 1 0
43629 9 10 1 0
43630 10 11 1 0
43631 11 12 1 0
43632 12 13 2 0
43633 12 14 2 0
43634 12 15 1 0
43635 15 16 2 0
43636 16 17 1 0
43637 17 18 2 0
43638 18 19 1 0
43639 19 20 2 0
43640 20 21 1 0
43641 21 22 3 0
43642 9 23 2 0
43643 23 3 1 0
43644 20 15 1 0
43645 M END
43646 $$$$
43647
43648 RDKit 2D
43649
43650 21 22 0 0 0 0 0 0 0 0999 V2000
43651 -1.7292 -3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43652 -2.5279 -2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43653 -3.3266 -0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43654 -4.8255 -0.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43655 -5.6242 0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43656 -4.9240 1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43657 -3.4251 1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43658 -2.6264 0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43659 -1.1274 0.5144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43660 -1.1843 2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43661 -1.0706 -0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43662 0.3715 0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43663 1.1702 -0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43664 2.6691 -0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43665 3.4678 -1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43666 4.9667 -1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43667 5.6669 -0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43668 4.8682 0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43669 3.3693 0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43670 2.5706 1.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43671 3.2709 3.2811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43672 1 2 3 0
43673 2 3 1 0
43674 3 4 2 0
43675 4 5 1 0
43676 5 6 2 0
43677 6 7 1 0
43678 7 8 2 0
43679 8 9 1 0
43680 9 10 2 0
43681 9 11 2 0
43682 9 12 1 0
43683 12 13 1 0
43684 13 14 1 0
43685 14 15 2 0
43686 15 16 1 0
43687 16 17 2 0
43688 17 18 1 0
43689 18 19 2 0
43690 19 20 1 0
43691 20 21 1 0
43692 8 3 1 0
43693 19 14 1 0
43694 M END
43695 $$$$
43696
43697 RDKit 2D
43698
43699 20 21 0 0 0 0 0 0 0 0999 V2000
43700 -3.7370 -2.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43701 -4.0727 -1.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43702 -5.5067 -0.6877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43703 -5.8425 0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43704 -4.7443 1.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43705 -3.3104 1.3558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43706 -2.9746 -0.1061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43707 -1.5406 -0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43708 -0.4424 0.4755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43709 0.9915 0.0354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43710 0.5514 -1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43711 1.4317 1.4693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43712 2.4255 -0.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43713 2.7613 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43714 4.1953 -2.3069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43715 5.2934 -1.2851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43716 4.9576 0.1768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43717 3.5237 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43718 3.1879 2.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43719 2.8521 3.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43720 1 2 1 0
43721 2 3 2 0
43722 3 4 1 0
43723 4 5 2 0
43724 5 6 1 0
43725 6 7 2 0
43726 7 8 1 0
43727 8 9 1 0
43728 9 10 1 0
43729 10 11 2 0
43730 10 12 2 0
43731 10 13 1 0
43732 13 14 2 0
43733 14 15 1 0
43734 15 16 2 0
43735 16 17 1 0
43736 17 18 2 0
43737 18 19 1 0
43738 19 20 3 0
43739 7 2 1 0
43740 18 13 1 0
43741 M END
43742 $$$$
43743
43744 RDKit 2D
43745
43746 20 21 0 0 0 0 0 0 0 0999 V2000
43747 -1.3799 -3.3276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43748 -2.2490 -2.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43749 -3.1182 -0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43750 -4.6115 -1.0239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43751 -5.4806 0.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43752 -4.8565 1.5626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43753 -3.3631 1.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43754 -2.4940 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43755 -1.0007 0.6229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43756 -1.1421 2.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43757 -0.8593 -0.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43758 0.4926 0.7643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43759 1.3618 -0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43760 2.8551 -0.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43761 3.7242 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43762 5.2175 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43763 5.8417 -0.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43764 4.9726 1.1886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43765 3.4793 1.0472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43766 2.6101 2.2697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43767 1 2 3 0
43768 2 3 1 0
43769 3 4 2 0
43770 4 5 1 0
43771 5 6 2 0
43772 6 7 1 0
43773 7 8 2 0
43774 8 9 1 0
43775 9 10 2 0
43776 9 11 2 0
43777 9 12 1 0
43778 12 13 1 0
43779 13 14 1 0
43780 14 15 2 0
43781 15 16 1 0
43782 16 17 2 0
43783 17 18 1 0
43784 18 19 2 0
43785 19 20 1 0
43786 8 3 1 0
43787 19 14 1 0
43788 M END
43789 $$$$
43790
43791 RDKit 2D
43792
43793 20 21 0 0 0 0 0 0 0 0999 V2000
43794 -0.5889 -2.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43795 -1.6077 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43796 -2.6266 -0.7957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43797 -4.0894 -1.1275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43798 -5.1082 -0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43799 -4.6642 1.4062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43800 -3.2013 1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43801 -2.1825 0.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43802 -0.7197 0.9690 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43803 -1.0516 2.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43804 -0.3879 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43805 0.7431 1.3008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43806 1.7619 0.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43807 1.3179 -1.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43808 2.3367 -2.3338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43809 3.7996 -2.0019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43810 4.2436 -0.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43811 3.2248 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43812 3.6688 1.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43813 5.1316 2.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43814 1 2 3 0
43815 2 3 1 0
43816 3 4 2 0
43817 4 5 1 0
43818 5 6 2 0
43819 6 7 1 0
43820 7 8 2 0
43821 8 9 1 0
43822 9 10 2 0
43823 9 11 2 0
43824 9 12 1 0
43825 12 13 1 0
43826 13 14 2 0
43827 14 15 1 0
43828 15 16 2 0
43829 16 17 1 0
43830 17 18 2 0
43831 18 19 1 0
43832 19 20 1 0
43833 8 3 1 0
43834 18 13 1 0
43835 M END
43836 $$$$
43837
43838 RDKit 2D
43839
43840 22 23 0 0 0 0 0 0 0 0999 V2000
43841 -2.6074 -4.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43842 -3.3312 -2.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43843 -2.5553 -1.6025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43844 -3.2792 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43845 -4.7789 -0.2586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43846 -5.5027 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43847 -4.7268 2.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43848 -3.2271 2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43849 -2.5033 0.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43850 -1.0036 0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43851 -0.2798 -0.3487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43852 1.2199 -0.3788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43853 1.2500 1.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43854 1.1899 -1.8785 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43855 2.7196 -0.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43856 3.4435 -1.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43857 4.9432 -1.7527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43858 5.7190 -0.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43859 4.9952 0.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43860 3.4955 0.8749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43861 2.7717 2.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43862 2.0478 3.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43863 1 2 1 0
43864 2 3 1 0
43865 3 4 1 0
43866 4 5 2 0
43867 5 6 1 0
43868 6 7 2 0
43869 7 8 1 0
43870 8 9 2 0
43871 9 10 1 0
43872 10 11 1 0
43873 11 12 1 0
43874 12 13 2 0
43875 12 14 2 0
43876 12 15 1 0
43877 15 16 2 0
43878 16 17 1 0
43879 17 18 2 0
43880 18 19 1 0
43881 19 20 2 0
43882 20 21 1 0
43883 21 22 3 0
43884 9 4 1 0
43885 20 15 1 0
43886 M END
43887 $$$$
43888
43889 RDKit 2D
43890
43891 21 22 0 0 0 0 0 0 0 0999 V2000
43892 -3.2709 -3.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43893 -2.5706 -1.9546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43894 -3.3693 -0.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43895 -4.8682 -0.7418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43896 -5.6669 0.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43897 -4.9667 1.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43898 -3.4678 1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43899 -2.6691 0.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43900 -1.1702 0.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43901 -0.3715 -0.5712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43902 1.1274 -0.5144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43903 1.0706 0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43904 1.1843 -2.0133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43905 2.6264 -0.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43906 3.4251 -1.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43907 4.9240 -1.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43908 5.6242 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43909 4.8255 0.9258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43910 3.3266 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43911 2.5279 2.1387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43912 1.7292 3.4084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43913 1 2 1 0
43914 2 3 1 0
43915 3 4 2 0
43916 4 5 1 0
43917 5 6 2 0
43918 6 7 1 0
43919 7 8 2 0
43920 8 9 1 0
43921 9 10 1 0
43922 10 11 1 0
43923 11 12 2 0
43924 11 13 2 0
43925 11 14 1 0
43926 14 15 2 0
43927 15 16 1 0
43928 16 17 2 0
43929 17 18 1 0
43930 18 19 2 0
43931 19 20 1 0
43932 20 21 3 0
43933 8 3 1 0
43934 19 14 1 0
43935 M END
43936 $$$$
43937
43938 RDKit 2D
43939
43940 23 24 0 0 0 0 0 0 0 0999 V2000
43941 -7.1299 1.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43942 -6.3165 0.3091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43943 -4.8183 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43944 -4.1335 1.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43945 -2.6354 1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43946 -1.8220 0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43947 -0.3239 0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43948 0.4895 -0.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43949 1.9877 -0.5801 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
43950 1.9134 0.9180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43951 2.0619 -2.0783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43952 3.4858 -0.5059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43953 4.2992 -1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43954 5.7973 -1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43955 6.4821 -0.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43956 5.6688 0.9029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43957 4.1706 0.8287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43958 3.3573 2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43959 2.5439 3.3493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
43960 -2.5068 -0.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43961 -4.0050 -0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43962 -4.6898 -2.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43963 -3.8764 -3.4719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43964 1 2 1 0
43965 2 3 1 0
43966 3 4 2 0
43967 4 5 1 0
43968 5 6 2 0
43969 6 7 1 0
43970 7 8 1 0
43971 8 9 1 0
43972 9 10 2 0
43973 9 11 2 0
43974 9 12 1 0
43975 12 13 2 0
43976 13 14 1 0
43977 14 15 2 0
43978 15 16 1 0
43979 16 17 2 0
43980 17 18 1 0
43981 18 19 3 0
43982 6 20 1 0
43983 20 21 2 0
43984 21 22 1 0
43985 22 23 1 0
43986 21 3 1 0
43987 17 12 1 0
43988 M END
43989 $$$$
43990
43991 RDKit 2D
43992
43993 23 24 0 0 0 0 0 0 0 0999 V2000
43994 4.6111 -3.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43995 5.2030 -2.3409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43996 4.3053 -1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43997 2.8157 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43998 1.9180 -0.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43999 0.4285 -0.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44000 -0.4692 0.9113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44001 -1.9588 0.7347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44002 -1.7822 -0.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44003 -2.1353 2.2243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44004 -3.4484 0.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44005 -4.3460 1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44006 -5.8356 1.5834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44007 -6.4275 0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44008 -5.5298 -0.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44009 -4.0403 -0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44010 -3.1426 -2.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44011 -2.2449 -3.2236 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44012 2.5099 1.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44013 3.9995 1.4409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44014 4.5914 2.8192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44015 6.0810 2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44016 4.8972 0.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44017 1 2 1 0
44018 2 3 1 0
44019 3 4 2 0
44020 4 5 1 0
44021 5 6 1 0
44022 6 7 1 0
44023 7 8 1 0
44024 8 9 2 0
44025 8 10 2 0
44026 8 11 1 0
44027 11 12 2 0
44028 12 13 1 0
44029 13 14 2 0
44030 14 15 1 0
44031 15 16 2 0
44032 16 17 1 0
44033 17 18 3 0
44034 5 19 2 0
44035 19 20 1 0
44036 20 21 1 0
44037 21 22 1 0
44038 20 23 2 0
44039 23 3 1 0
44040 16 11 1 0
44041 M END
44042 $$$$
44043
44044 RDKit 2D
44045
44046 21 22 0 0 0 0 0 0 0 0999 V2000
44047 -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44048 -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44049 -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44050 -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44051 -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44052 -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44053 -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44054 -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44055 -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44056 -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44057 -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44058 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44059 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44060 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44061 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44062 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44063 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44064 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44065 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44066 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44067 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44068 1 2 3 0
44069 2 3 1 0
44070 3 4 2 0
44071 4 5 1 0
44072 5 6 2 0
44073 6 7 1 0
44074 7 8 2 0
44075 8 9 1 0
44076 9 10 2 0
44077 9 11 2 0
44078 9 12 1 0
44079 12 13 1 0
44080 13 14 1 0
44081 14 15 2 0
44082 15 16 1 0
44083 16 17 2 0
44084 17 18 1 0
44085 18 19 1 0
44086 19 20 1 0
44087 18 21 2 0
44088 8 3 1 0
44089 21 14 1 0
44090 M END
44091 $$$$
44092
44093 RDKit 2D
44094
44095 21 22 0 0 0 0 0 0 0 0999 V2000
44096 -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44097 -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44098 -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44099 -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44100 -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44101 -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44102 -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44103 -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44104 -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44105 -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44106 -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44107 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44108 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44109 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44110 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44111 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44112 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44113 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44114 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44115 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44116 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44117 1 2 3 0
44118 2 3 1 0
44119 3 4 2 0
44120 4 5 1 0
44121 5 6 2 0
44122 6 7 1 0
44123 7 8 2 0
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44125 9 10 2 0
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44133 17 18 1 0
44134 18 19 1 0
44135 19 20 1 0
44136 18 21 2 0
44137 8 3 1 0
44138 21 14 1 0
44139 M END
44140 $$$$
44141
44142 RDKit 2D
44143
44144 20 21 0 0 0 0 0 0 0 0999 V2000
44145 -5.5384 -2.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44146 -4.8637 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44147 -5.6866 0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44148 -5.0120 1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44149 -3.5144 1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44150 -2.6915 0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44151 -1.1940 0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44152 -0.3711 -0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44153 1.1265 -0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44154 1.0409 0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44155 1.2121 -2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44156 2.6241 -0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44157 3.4470 -1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44158 4.9445 -1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44159 5.6192 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44160 4.7963 0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44161 3.2987 0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44162 2.4758 2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44163 1.6529 3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44164 -3.3662 -0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44165 1 2 1 0
44166 2 3 2 0
44167 3 4 1 0
44168 4 5 2 0
44169 5 6 1 0
44170 6 7 1 0
44171 7 8 1 0
44172 8 9 1 0
44173 9 10 2 0
44174 9 11 2 0
44175 9 12 1 0
44176 12 13 2 0
44177 13 14 1 0
44178 14 15 2 0
44179 15 16 1 0
44180 16 17 2 0
44181 17 18 1 0
44182 18 19 3 0
44183 6 20 2 0
44184 20 2 1 0
44185 17 12 1 0
44186 M END
44187 $$$$
44188
44189 RDKit 2D
44190
44191 20 21 0 0 0 0 0 0 0 0999 V2000
44192 -1.6529 -3.2823 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44193 -2.4758 -2.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44194 -3.2987 -0.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44195 -4.7963 -0.8597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44196 -5.6192 0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44197 -4.9445 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44198 -3.4470 1.8197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44199 -2.6241 0.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44200 -1.1265 0.6512 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44201 -1.2121 2.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44202 -1.0409 -0.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44203 0.3711 0.7368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44204 1.1940 -0.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44205 2.6915 -0.4317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44206 3.5144 -1.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44207 5.0120 -1.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44208 5.6866 -0.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44209 4.8637 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44210 5.5384 2.3334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44211 3.3662 0.9081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44212 1 2 3 0
44213 2 3 1 0
44214 3 4 2 0
44215 4 5 1 0
44216 5 6 2 0
44217 6 7 1 0
44218 7 8 2 0
44219 8 9 1 0
44220 9 10 2 0
44221 9 11 2 0
44222 9 12 1 0
44223 12 13 1 0
44224 13 14 1 0
44225 14 15 2 0
44226 15 16 1 0
44227 16 17 2 0
44228 17 18 1 0
44229 18 19 1 0
44230 18 20 2 0
44231 8 3 1 0
44232 20 14 1 0
44233 M END
44234 $$$$
44235
44236 RDKit 2D
44237
44238 20 21 0 0 0 0 0 0 0 0999 V2000
44239 -0.3547 -2.7908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44240 -1.5275 -1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44241 -2.7004 -0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44242 -4.0966 -1.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44243 -5.2695 -0.5336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44244 -5.0460 0.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44245 -3.6498 1.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44246 -2.4769 0.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44247 -1.0807 1.1109 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44248 -1.6288 2.5071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44249 -0.5325 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44250 0.3156 1.6590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44251 1.4884 0.7239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44252 1.2650 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44253 2.4378 -1.6945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44254 3.8341 -1.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44255 4.0575 0.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44256 5.4538 0.8851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44257 6.6266 -0.0501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44258 2.8847 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44259 1 2 3 0
44260 2 3 1 0
44261 3 4 2 0
44262 4 5 1 0
44263 5 6 2 0
44264 6 7 1 0
44265 7 8 2 0
44266 8 9 1 0
44267 9 10 2 0
44268 9 11 2 0
44269 9 12 1 0
44270 12 13 1 0
44271 13 14 2 0
44272 14 15 1 0
44273 15 16 2 0
44274 16 17 1 0
44275 17 18 1 0
44276 18 19 1 0
44277 17 20 2 0
44278 8 3 1 0
44279 20 13 1 0
44280 M END
44281 $$$$
44282
44283 RDKit 2D
44284
44285 21 22 0 0 0 0 0 0 0 0999 V2000
44286 -6.8287 -1.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44287 -5.3287 -1.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44288 -4.5738 -0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44289 -5.3188 0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44290 -4.5638 1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44291 -3.0638 1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44292 -2.3188 0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44293 -0.8188 0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44294 -0.0738 -0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44295 1.4262 -0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44296 1.4319 0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44297 1.4205 -2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44298 2.9262 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44299 3.6712 -1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44300 5.1712 -1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44301 5.9262 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44302 5.1811 0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44303 3.6811 0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44304 2.9361 1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44305 2.1911 3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44306 -3.0738 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44307 1 2 1 0
44308 2 3 1 0
44309 3 4 2 0
44310 4 5 1 0
44311 5 6 2 0
44312 6 7 1 0
44313 7 8 1 0
44314 8 9 1 0
44315 9 10 1 0
44316 10 11 2 0
44317 10 12 2 0
44318 10 13 1 0
44319 13 14 2 0
44320 14 15 1 0
44321 15 16 2 0
44322 16 17 1 0
44323 17 18 2 0
44324 18 19 1 0
44325 19 20 3 0
44326 7 21 2 0
44327 21 3 1 0
44328 18 13 1 0
44329 M END
44330 $$$$
44331
44332 RDKit 2D
44333
44334 22 23 0 0 0 0 0 0 0 0999 V2000
44335 -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44336 -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44337 -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44338 -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44339 -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44340 -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44341 -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44342 -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44343 -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44344 -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44345 -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44346 -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44347 0.4132 -0.3751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44348 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44349 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44350 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44351 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44352 6.3851 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44353 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44354 7.2572 -1.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44355 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44356 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44357 1 2 3 0
44358 2 3 1 0
44359 3 4 2 0
44360 4 5 1 0
44361 5 6 2 0
44362 6 7 1 0
44363 7 8 2 0
44364 8 9 1 0
44365 9 10 2 0
44366 9 11 2 0
44367 9 12 1 0
44368 12 13 1 0
44369 13 14 1 0
44370 14 15 2 0
44371 15 16 1 0
44372 16 17 2 0
44373 17 18 1 0
44374 18 19 2 0
44375 18 20 1 0
44376 17 21 1 0
44377 21 22 2 0
44378 8 3 1 0
44379 22 14 1 0
44380 M END
44381 $$$$
44382
44383 RDKit 2D
44384
44385 23 24 0 0 0 0 0 0 0 0999 V2000
44386 -6.2484 1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44387 -6.1081 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44388 -5.9678 -1.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44389 -7.6015 -0.3170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44390 -4.6146 -0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44391 -3.9894 1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44392 -2.4960 1.4674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44393 -1.6278 0.2442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44394 -0.1344 0.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44395 0.7338 -0.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44396 2.2273 -0.6984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44397 2.0870 0.7950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44398 2.3676 -2.1918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44399 3.7207 -0.5581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44400 4.5889 -1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44401 6.0823 -1.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44402 6.7075 -0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44403 5.8393 0.9457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44404 4.3459 0.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44405 3.4777 2.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44406 2.6095 3.2518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44407 -2.2530 -1.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44408 -3.7464 -1.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44409 1 2 1 0
44410 2 3 1 0
44411 2 4 1 0
44412 2 5 1 0
44413 5 6 2 0
44414 6 7 1 0
44415 7 8 2 0
44416 8 9 1 0
44417 9 10 1 0
44418 10 11 1 0
44419 11 12 2 0
44420 11 13 2 0
44421 11 14 1 0
44422 14 15 2 0
44423 15 16 1 0
44424 16 17 2 0
44425 17 18 1 0
44426 18 19 2 0
44427 19 20 1 0
44428 20 21 3 0
44429 8 22 1 0
44430 22 23 2 0
44431 23 5 1 0
44432 19 14 1 0
44433 M END
44434 $$$$
44435
44436 RDKit 2D
44437
44438 21 22 0 0 0 0 0 0 0 0999 V2000
44439 -1.8691 -3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44440 -2.7857 -2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44441 -3.7023 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44442 -5.1889 -1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44443 -6.1056 0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44444 -5.5356 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44445 -4.0490 1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44446 -3.1324 0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44447 -1.6458 0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44448 -1.8460 2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44449 -1.4456 -0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44450 -0.1592 0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44451 0.7574 -0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44452 2.2440 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44453 3.1606 -1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44454 4.6472 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44455 5.2172 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44456 6.7038 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44457 7.6204 -0.6592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44458 4.3005 1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44459 2.8140 1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44460 1 2 3 0
44461 2 3 1 0
44462 3 4 2 0
44463 4 5 1 0
44464 5 6 2 0
44465 6 7 1 0
44466 7 8 2 0
44467 8 9 1 0
44468 9 10 2 0
44469 9 11 2 0
44470 9 12 1 0
44471 12 13 1 0
44472 13 14 1 0
44473 14 15 2 0
44474 15 16 1 0
44475 16 17 2 0
44476 17 18 1 0
44477 18 19 1 0
44478 17 20 1 0
44479 20 21 2 0
44480 8 3 1 0
44481 21 14 1 0
44482 M END
44483 $$$$
44484
44485 RDKit 2D
44486
44487 20 21 0 0 0 0 0 0 0 0999 V2000
44488 -7.0936 -0.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44489 -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44490 -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44491 -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44492 -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44493 -1.1318 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44494 -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44495 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44496 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44497 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44498 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44499 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44500 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44501 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44502 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44503 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44504 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44505 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44506 -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44507 -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44508 1 2 1 0
44509 2 3 2 0
44510 3 4 1 0
44511 4 5 2 0
44512 5 6 1 0
44513 6 7 1 0
44514 7 8 1 0
44515 8 9 2 0
44516 8 10 2 0
44517 8 11 1 0
44518 11 12 2 0
44519 12 13 1 0
44520 13 14 2 0
44521 14 15 1 0
44522 15 16 2 0
44523 16 17 1 0
44524 17 18 3 0
44525 5 19 1 0
44526 19 20 2 0
44527 20 2 1 0
44528 16 11 1 0
44529 M END
44530 $$$$
44531
44532 RDKit 2D
44533
44534 20 21 0 0 0 0 0 0 0 0999 V2000
44535 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44536 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44537 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44538 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44539 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44540 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44541 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44542 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44543 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44544 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44545 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44546 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44547 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44548 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44549 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44550 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44551 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44552 7.0936 0.3463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44553 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44554 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44555 1 2 3 0
44556 2 3 1 0
44557 3 4 2 0
44558 4 5 1 0
44559 5 6 2 0
44560 6 7 1 0
44561 7 8 2 0
44562 8 9 1 0
44563 9 10 2 0
44564 9 11 2 0
44565 9 12 1 0
44566 12 13 1 0
44567 13 14 1 0
44568 14 15 2 0
44569 15 16 1 0
44570 16 17 2 0
44571 17 18 1 0
44572 17 19 1 0
44573 19 20 2 0
44574 8 3 1 0
44575 20 14 1 0
44576 M END
44577 $$$$
44578
44579 RDKit 2D
44580
44581 20 21 0 0 0 0 0 0 0 0999 V2000
44582 0.2684 -2.4638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44583 -1.0706 -1.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44584 -2.4097 -1.1118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44585 -3.6646 -1.9334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44586 -5.0037 -1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44587 -5.0877 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44588 -3.8327 1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44589 -2.4937 0.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44590 -1.2387 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44591 -2.0603 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44592 -0.4171 -0.0475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44593 0.0162 2.0291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44594 1.3553 1.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44595 1.4393 -0.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44596 2.7783 -0.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44597 4.0333 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44598 5.3723 -0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44599 5.4564 -2.1727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44600 3.9493 1.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44601 2.6102 2.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44602 1 2 3 0
44603 2 3 1 0
44604 3 4 2 0
44605 4 5 1 0
44606 5 6 2 0
44607 6 7 1 0
44608 7 8 2 0
44609 8 9 1 0
44610 9 10 2 0
44611 9 11 2 0
44612 9 12 1 0
44613 12 13 1 0
44614 13 14 2 0
44615 14 15 1 0
44616 15 16 2 0
44617 16 17 1 0
44618 17 18 1 0
44619 16 19 1 0
44620 19 20 2 0
44621 8 3 1 0
44622 20 13 1 0
44623 M END
44624 $$$$
44625
44626 RDKit 2D
44627
44628 21 22 0 0 0 0 0 0 0 0999 V2000
44629 -7.6204 0.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44630 -6.7038 -0.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44631 -5.2172 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44632 -4.6472 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44633 -3.1606 1.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44634 -2.2440 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44635 -0.7574 0.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44636 0.1592 -0.9148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44637 1.6458 -0.7147 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44638 1.4456 0.7719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44639 1.8460 -2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44640 3.1324 -0.5145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44641 4.0490 -1.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44642 5.5356 -1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44643 6.1056 -0.1142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44644 5.1889 1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44645 3.7023 0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44646 2.7857 2.0603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44647 1.8691 3.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44648 -2.8140 -1.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44649 -4.3005 -1.5153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44650 1 2 1 0
44651 2 3 1 0
44652 3 4 2 0
44653 4 5 1 0
44654 5 6 2 0
44655 6 7 1 0
44656 7 8 1 0
44657 8 9 1 0
44658 9 10 2 0
44659 9 11 2 0
44660 9 12 1 0
44661 12 13 2 0
44662 13 14 1 0
44663 14 15 2 0
44664 15 16 1 0
44665 16 17 2 0
44666 17 18 1 0
44667 18 19 3 0
44668 6 20 1 0
44669 20 21 2 0
44670 21 3 1 0
44671 17 12 1 0
44672 M END
44673 $$$$
44674
44675 RDKit 2D
44676
44677 20 21 0 0 0 0 0 0 0 0999 V2000
44678 -1.5566 -3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44679 -2.4481 -2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44680 -3.3396 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44681 -4.8301 -1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44682 -5.7216 0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44683 -5.1226 1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44684 -3.6321 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44685 -2.7406 0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44686 -1.2502 0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44687 -1.4191 2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44688 -1.0813 -0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44689 0.2403 0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44690 1.1318 -0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44691 2.6222 -0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44692 3.5137 -1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44693 5.0042 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44694 5.6032 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44695 7.0936 0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44696 4.7117 1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44697 3.2212 1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44698 1 2 3 0
44699 2 3 1 0
44700 3 4 2 0
44701 4 5 1 0
44702 5 6 2 0
44703 6 7 1 0
44704 7 8 2 0
44705 8 9 1 0
44706 9 10 2 0
44707 9 11 2 0
44708 9 12 1 0
44709 12 13 1 0
44710 13 14 1 0
44711 14 15 2 0
44712 15 16 1 0
44713 16 17 2 0
44714 17 18 1 0
44715 17 19 1 0
44716 19 20 2 0
44717 8 3 1 0
44718 20 14 1 0
44719 M END
44720 $$$$
44721
44722 RDKit 2D
44723
44724 19 20 0 0 0 0 0 0 0 0999 V2000
44725 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44726 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44727 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44728 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44729 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44730 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44731 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44732 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44733 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44734 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44735 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44736 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44737 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44738 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44739 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44740 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44741 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44742 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44743 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44744 1 2 3 0
44745 2 3 1 0
44746 3 4 2 0
44747 4 5 1 0
44748 5 6 2 0
44749 6 7 1 0
44750 7 8 2 0
44751 8 9 1 0
44752 9 10 2 0
44753 9 11 2 0
44754 9 12 1 0
44755 12 13 1 0
44756 13 14 1 0
44757 14 15 2 0
44758 15 16 1 0
44759 16 17 2 0
44760 17 18 1 0
44761 18 19 2 0
44762 8 3 1 0
44763 19 14 1 0
44764 M END
44765 $$$$
44766
44767 RDKit 2D
44768
44769 19 20 0 0 0 0 0 0 0 0999 V2000
44770 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44771 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44772 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44773 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44774 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44775 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44776 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44777 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44778 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44779 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44780 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44781 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44782 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44783 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44784 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44785 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44786 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44787 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44788 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44789 1 2 3 0
44790 2 3 1 0
44791 3 4 2 0
44792 4 5 1 0
44793 5 6 2 0
44794 6 7 1 0
44795 7 8 2 0
44796 8 9 1 0
44797 9 10 2 0
44798 9 11 2 0
44799 9 12 1 0
44800 12 13 1 0
44801 13 14 1 0
44802 14 15 2 0
44803 15 16 1 0
44804 16 17 2 0
44805 17 18 1 0
44806 18 19 2 0
44807 8 3 1 0
44808 19 14 1 0
44809 M END
44810 $$$$
44811
44812 RDKit 2D
44813
44814 22 24 0 0 0 0 0 0 0 0999 V2000
44815 2.4343 3.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44816 3.2122 1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44817 3.9900 0.7054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44818 5.4897 0.7378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44819 6.2675 -0.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44820 5.5457 -1.8597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44821 4.0461 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44822 3.2682 -0.6095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44823 1.7686 -0.6418 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44824 1.7362 0.8578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44825 1.8009 -2.1415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44826 0.2689 -0.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44827 -0.5089 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44828 -2.0086 0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44829 -2.7864 1.8586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44830 -4.2861 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44831 -5.0079 0.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44832 -4.2300 -0.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44833 -2.7304 -0.7389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44834 -5.2094 -1.9074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44835 -6.5926 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44836 -6.4680 0.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44837 1 2 3 0
44838 2 3 1 0
44839 3 4 2 0
44840 4 5 1 0
44841 5 6 2 0
44842 6 7 1 0
44843 7 8 2 0
44844 8 9 1 0
44845 9 10 2 0
44846 9 11 2 0
44847 9 12 1 0
44848 12 13 1 0
44849 13 14 1 0
44850 14 15 2 0
44851 15 16 1 0
44852 16 17 2 0
44853 17 18 1 0
44854 18 19 2 0
44855 18 20 1 0
44856 20 21 1 0
44857 21 22 1 0
44858 8 3 1 0
44859 19 14 1 0
44860 22 17 1 0
44861 M END
44862 $$$$
44863
44864 RDKit 2D
44865
44866 19 20 0 0 0 0 0 0 0 0999 V2000
44867 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44868 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44869 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44870 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44871 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44872 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44873 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44874 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44875 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44876 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44877 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44878 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44879 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44880 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44881 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44882 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44883 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44884 5.0663 1.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44885 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44886 1 2 3 0
44887 2 3 1 0
44888 3 4 2 0
44889 4 5 1 0
44890 5 6 2 0
44891 6 7 1 0
44892 7 8 2 0
44893 8 9 1 0
44894 9 10 2 0
44895 9 11 2 0
44896 9 12 1 0
44897 12 13 1 0
44898 13 14 1 0
44899 14 15 2 0
44900 15 16 1 0
44901 16 17 2 0
44902 17 18 1 0
44903 18 19 2 0
44904 8 3 1 0
44905 19 14 1 0
44906 M END
44907 $$$$
44908
44909 RDKit 2D
44910
44911 23 25 0 0 0 0 0 0 0 0999 V2000
44912 -4.1512 -3.3429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44913 -4.2713 -1.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44914 -4.3913 -0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44915 -5.7462 0.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44916 -5.8662 1.7863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44917 -4.6314 2.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44918 -3.2765 1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44919 -3.1565 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44920 -1.8016 -0.1446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44921 -1.1579 1.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44922 -2.4452 -1.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44923 -0.4467 -0.7883 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44924 0.7882 0.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44925 2.1431 -0.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44926 2.2631 -2.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44927 3.6180 -2.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44928 4.8529 -1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44929 4.7328 -0.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44930 5.9677 0.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44931 5.8476 1.9743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44932 4.4927 2.6179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44933 3.2579 1.7664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44934 3.3779 0.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44935 1 2 3 0
44936 2 3 1 0
44937 3 4 2 0
44938 4 5 1 0
44939 5 6 2 0
44940 6 7 1 0
44941 7 8 2 0
44942 8 9 1 0
44943 9 10 2 0
44944 9 11 2 0
44945 9 12 1 0
44946 12 13 1 0
44947 13 14 1 0
44948 14 15 2 0
44949 15 16 1 0
44950 16 17 2 0
44951 17 18 1 0
44952 18 19 2 0
44953 19 20 1 0
44954 20 21 2 0
44955 21 22 1 0
44956 22 23 2 0
44957 8 3 1 0
44958 23 14 1 0
44959 23 18 1 0
44960 M END
44961 $$$$
44962
44963 RDKit 2D
44964
44965 19 20 0 0 0 0 0 0 0 0999 V2000
44966 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44967 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44968 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44969 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44970 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44971 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44972 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44973 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44974 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
44975 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44976 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44977 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44978 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44979 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44980 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44981 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44982 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44983 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44984 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
44985 1 2 3 0
44986 2 3 1 0
44987 3 4 2 0
44988 4 5 1 0
44989 5 6 2 0
44990 6 7 1 0
44991 7 8 2 0
44992 8 9 1 0
44993 9 10 2 0
44994 9 11 2 0
44995 9 12 1 0
44996 12 13 1 0
44997 13 14 1 0
44998 14 15 2 0
44999 15 16 1 0
45000 16 17 2 0
45001 17 18 1 0
45002 18 19 2 0
45003 8 3 1 0
45004 19 14 1 0
45005 M END
45006 $$$$
45007
45008 RDKit 2D
45009
45010 19 20 0 0 0 0 0 0 0 0999 V2000
45011 -6.6854 0.9008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45012 -5.3396 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45013 -5.0846 -1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45014 -3.5999 -1.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45015 -2.9374 -0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45016 -1.4593 0.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45017 -0.4993 -1.0059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45018 0.9788 -0.7508 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45019 1.2339 -2.2290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45020 0.7238 0.7273 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45021 2.4570 -0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45022 3.4170 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45023 4.8951 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45024 5.4133 0.0143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45025 4.4534 1.1669 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45026 2.9752 0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45027 2.0153 2.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45028 1.0553 3.2171 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45029 -4.0126 0.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45030 1 2 1 0
45031 2 3 2 0
45032 3 4 1 0
45033 4 5 2 0
45034 5 6 1 0
45035 6 7 1 0
45036 7 8 1 0
45037 8 9 2 0
45038 8 10 2 0
45039 8 11 1 0
45040 11 12 2 0
45041 12 13 1 0
45042 13 14 2 0
45043 14 15 1 0
45044 15 16 2 0
45045 16 17 1 0
45046 17 18 3 0
45047 5 19 1 0
45048 19 2 1 0
45049 16 11 1 0
45050 M END
45051 $$$$
45052
45053 RDKit 2D
45054
45055 18 19 0 0 0 0 0 0 0 0999 V2000
45056 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45057 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45058 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45059 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45060 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45061 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45062 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45063 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45064 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45065 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45066 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45067 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45068 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45069 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45070 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45071 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45072 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45073 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45074 1 2 3 0
45075 2 3 1 0
45076 3 4 2 0
45077 4 5 1 0
45078 5 6 2 0
45079 6 7 1 0
45080 7 8 2 0
45081 8 9 1 0
45082 9 10 2 0
45083 9 11 2 0
45084 9 12 1 0
45085 12 13 1 0
45086 13 14 1 0
45087 14 15 2 0
45088 15 16 1 0
45089 16 17 2 0
45090 17 18 1 0
45091 8 3 1 0
45092 18 14 1 0
45093 M END
45094 $$$$
45095
45096 RDKit 2D
45097
45098 19 20 0 0 0 0 0 0 0 0999 V2000
45099 -1.3571 -3.2678 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45100 -2.1979 -2.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45101 -3.0387 -0.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45102 -4.5349 -0.8905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45103 -5.3758 0.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45104 -4.7204 1.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45105 -3.2243 1.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45106 -2.3834 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45107 -0.8872 0.6729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45108 -0.9943 2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45109 -0.7801 -0.8232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45110 0.6089 0.7800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45111 1.4498 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45112 2.9459 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45113 3.7387 0.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45114 5.1948 0.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45115 6.3422 1.5239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45116 5.3019 -0.9383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45117 3.9120 -1.5025 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45118 1 2 3 0
45119 2 3 1 0
45120 3 4 2 0
45121 4 5 1 0
45122 5 6 2 0
45123 6 7 1 0
45124 7 8 2 0
45125 8 9 1 0
45126 9 10 2 0
45127 9 11 2 0
45128 9 12 1 0
45129 12 13 1 0
45130 13 14 1 0
45131 14 15 2 0
45132 15 16 1 0
45133 16 17 1 0
45134 16 18 2 0
45135 18 19 1 0
45136 8 3 1 0
45137 19 14 1 0
45138 M END
45139 $$$$
45140
45141 RDKit 2D
45142
45143 21 22 0 0 0 0 0 0 0 0999 V2000
45144 -2.1911 -3.2702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45145 -2.9361 -1.9683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45146 -3.6811 -0.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45147 -5.1811 -0.6606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45148 -5.9262 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45149 -5.1712 1.9374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45150 -3.6712 1.9317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45151 -2.9262 0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45152 -1.4262 0.6241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45153 -1.4205 2.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45154 -1.4319 -0.8759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45155 0.0738 0.6183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45156 0.8188 -0.6836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45157 2.3188 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45158 3.0638 -1.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45159 4.5638 -1.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45160 5.3188 -0.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45161 4.5738 0.6011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45162 5.3287 1.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45163 6.8287 1.8915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45164 3.0738 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45165 1 2 3 0
45166 2 3 1 0
45167 3 4 2 0
45168 4 5 1 0
45169 5 6 2 0
45170 6 7 1 0
45171 7 8 2 0
45172 8 9 1 0
45173 9 10 2 0
45174 9 11 2 0
45175 9 12 1 0
45176 12 13 1 0
45177 13 14 1 0
45178 14 15 1 0
45179 15 16 1 0
45180 16 17 1 0
45181 17 18 1 0
45182 18 19 1 0
45183 19 20 1 0
45184 18 21 1 0
45185 8 3 1 0
45186 21 14 1 0
45187 M END
45188 $$$$
45189
45190 RDKit 2D
45191
45192 16 17 0 0 0 0 0 0 0 0999 V2000
45193 -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45194 -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45195 -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45196 -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45197 -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45198 -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45199 -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45200 -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45201 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45202 -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45203 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45204 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45205 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45206 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45207 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45208 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45209 1 2 3 0
45210 2 3 1 0
45211 3 4 2 0
45212 4 5 1 0
45213 5 6 2 0
45214 6 7 1 0
45215 7 8 2 0
45216 8 9 1 0
45217 9 10 2 0
45218 9 11 2 0
45219 9 12 1 0
45220 12 13 1 0
45221 13 14 1 0
45222 14 15 1 0
45223 15 16 1 0
45224 8 3 1 0
45225 16 14 1 0
45226 M END
45227 $$$$
45228
45229 RDKit 2D
45230
45231 16 17 0 0 0 0 0 0 0 0999 V2000
45232 -0.1015 -3.2183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45233 -1.0383 -2.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45234 -1.9751 -0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45235 -3.4581 -1.1008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45236 -4.3948 0.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45237 -3.8487 1.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45238 -2.3657 1.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45239 -1.4290 0.5218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45240 0.0540 0.7473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45241 -0.1715 2.2303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45242 0.2795 -0.7356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45243 1.5369 0.9729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45244 2.4737 -0.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45245 3.9567 0.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45246 5.1282 0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45247 5.3537 -0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45248 1 2 3 0
45249 2 3 1 0
45250 3 4 2 0
45251 4 5 1 0
45252 5 6 2 0
45253 6 7 1 0
45254 7 8 2 0
45255 8 9 1 0
45256 9 10 2 0
45257 9 11 2 0
45258 9 12 1 0
45259 12 13 1 0
45260 13 14 1 0
45261 14 15 1 0
45262 15 16 1 0
45263 8 3 1 0
45264 16 14 1 0
45265 M END
45266 $$$$
45267
45268 RDKit 2D
45269
45270 19 20 0 0 0 0 0 0 0 0999 V2000
45271 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45272 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45273 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45274 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45275 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45276 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45277 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45278 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45279 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45280 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45281 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45282 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45283 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45284 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45285 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45286 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45287 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45288 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45289 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45290 1 2 3 0
45291 2 3 1 0
45292 3 4 2 0
45293 4 5 1 0
45294 5 6 2 0
45295 6 7 1 0
45296 7 8 2 0
45297 8 9 1 0
45298 9 10 2 0
45299 9 11 2 0
45300 9 12 1 0
45301 12 13 1 0
45302 13 14 1 0
45303 14 15 1 0
45304 15 16 1 0
45305 16 17 1 0
45306 17 18 1 0
45307 18 19 1 0
45308 8 3 1 0
45309 19 14 1 0
45310 M END
45311 $$$$
45312
45313 RDKit 2D
45314
45315 17 18 0 0 0 0 0 0 0 0999 V2000
45316 -0.4624 -3.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45317 -1.3874 -2.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45318 -2.3123 -0.8682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45319 -3.7975 -1.0788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45320 -4.7224 0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45321 -4.1623 1.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45322 -2.6771 1.7041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45323 -1.7522 0.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45324 -0.2670 0.7339 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45325 -0.4777 2.2191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45326 -0.0564 -0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45327 1.2181 0.9445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45328 2.1431 -0.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45329 3.6282 -0.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45330 4.8273 -0.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45331 5.7285 0.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45332 4.5294 1.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45333 1 2 3 0
45334 2 3 1 0
45335 3 4 2 0
45336 4 5 1 0
45337 5 6 2 0
45338 6 7 1 0
45339 7 8 2 0
45340 8 9 1 0
45341 9 10 2 0
45342 9 11 2 0
45343 9 12 1 0
45344 12 13 1 0
45345 13 14 1 0
45346 14 15 1 0
45347 15 16 1 0
45348 16 17 1 0
45349 8 3 1 0
45350 17 14 1 0
45351 M END
45352 $$$$
45353
45354 RDKit 2D
45355
45356 18 19 0 0 0 0 0 0 0 0999 V2000
45357 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45358 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45359 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45360 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45361 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45362 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45363 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45364 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45365 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45366 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45367 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45368 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45369 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45370 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45371 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45372 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45373 5.6959 -0.5058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45374 4.3432 -1.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45375 1 2 3 0
45376 2 3 1 0
45377 3 4 2 0
45378 4 5 1 0
45379 5 6 2 0
45380 6 7 1 0
45381 7 8 2 0
45382 8 9 1 0
45383 9 10 2 0
45384 9 11 2 0
45385 9 12 1 0
45386 12 13 1 0
45387 13 14 1 0
45388 14 15 1 0
45389 15 16 1 0
45390 16 17 1 0
45391 17 18 1 0
45392 8 3 1 0
45393 18 14 1 0
45394 M END
45395 $$$$
45396
45397 RDKit 2D
45398
45399 20 21 0 0 0 0 0 0 0 0999 V2000
45400 -6.4812 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45401 -5.0416 0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45402 -5.6113 1.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45403 -4.7729 -1.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45404 -3.2863 -1.5127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45405 -2.6363 -0.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45406 -1.1606 0.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45407 -0.1900 -1.0357 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45408 1.2857 -0.7670 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45409 1.5545 -2.2427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45410 1.0170 0.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45411 2.7614 -0.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45412 3.7321 -1.6419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45413 5.2078 -1.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45414 5.7129 0.0393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45415 4.7423 1.1829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45416 3.2666 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45417 2.2960 2.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45418 1.3254 3.2015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45419 -3.7212 0.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45420 1 2 1 0
45421 2 3 1 0
45422 2 4 1 0
45423 4 5 1 0
45424 5 6 1 0
45425 6 7 1 0
45426 7 8 1 0
45427 8 9 1 0
45428 9 10 2 0
45429 9 11 2 0
45430 9 12 1 0
45431 12 13 2 0
45432 13 14 1 0
45433 14 15 2 0
45434 15 16 1 0
45435 16 17 2 0
45436 17 18 1 0
45437 18 19 3 0
45438 6 20 1 0
45439 20 2 1 0
45440 17 12 1 0
45441 M END
45442 $$$$
45443
45444 RDKit 2D
45445
45446 18 19 0 0 0 0 0 0 0 0999 V2000
45447 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45448 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45449 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45450 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45451 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45452 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45453 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45454 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45455 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45456 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45457 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45458 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45459 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45460 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45461 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45462 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45463 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45464 4.3432 -1.1541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45465 1 2 3 0
45466 2 3 1 0
45467 3 4 2 0
45468 4 5 1 0
45469 5 6 2 0
45470 6 7 1 0
45471 7 8 2 0
45472 8 9 1 0
45473 9 10 2 0
45474 9 11 2 0
45475 9 12 1 0
45476 12 13 1 0
45477 13 14 1 0
45478 14 15 1 0
45479 15 16 1 0
45480 16 17 1 0
45481 17 18 1 0
45482 8 3 1 0
45483 18 14 1 0
45484 M END
45485 $$$$
45486
45487 RDKit 2D
45488
45489 23 25 0 0 0 0 0 0 0 0999 V2000
45490 -2.8143 -3.2673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45491 -3.5604 -1.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45492 -4.3064 -0.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45493 -5.8064 -0.6600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45494 -6.5524 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45495 -5.7985 1.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45496 -4.2985 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45497 -3.5524 0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45498 -2.0524 0.6275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45499 -2.0570 -0.8724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45500 -2.0479 2.1275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45501 -0.5524 0.6230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45502 0.1936 -0.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45503 1.6936 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45504 2.4396 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45505 3.9396 -1.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45506 4.6936 -0.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45507 6.1936 -0.6967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45508 6.9475 0.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45509 6.2015 1.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45510 4.7015 1.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45511 3.9475 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45512 2.4475 0.6138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45513 1 2 3 0
45514 2 3 1 0
45515 3 4 2 0
45516 4 5 1 0
45517 5 6 2 0
45518 6 7 1 0
45519 7 8 2 0
45520 8 9 1 0
45521 9 10 2 0
45522 9 11 2 0
45523 9 12 1 0
45524 12 13 1 0
45525 13 14 1 0
45526 14 15 1 0
45527 15 16 1 0
45528 16 17 1 0
45529 17 18 2 0
45530 18 19 1 0
45531 19 20 2 0
45532 20 21 1 0
45533 21 22 2 0
45534 22 23 1 0
45535 8 3 1 0
45536 23 14 1 0
45537 22 17 1 0
45538 M END
45539 $$$$
45540
45541 RDKit 2D
45542
45543 17 17 0 0 0 0 0 0 0 0999 V2000
45544 5.7852 -1.1975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45545 4.2909 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45546 3.6572 0.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45547 4.5178 1.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45548 2.1629 0.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45549 1.3024 -0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45550 -0.1919 -0.6735 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45551 -0.3229 -2.1678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45552 -0.0609 0.8207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45553 -1.6862 -0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45554 -2.5467 -1.7712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45555 -4.0410 -1.6402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45556 -4.6747 -0.2806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45557 -3.8141 0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45558 -2.3199 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45559 -1.4593 2.0456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45560 -0.5987 3.2742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45561 1 2 1 0
45562 2 3 1 0
45563 3 4 1 1
45564 3 5 1 0
45565 5 6 1 0
45566 6 7 1 0
45567 7 8 2 0
45568 7 9 2 0
45569 7 10 1 0
45570 10 11 2 0
45571 11 12 1 0
45572 12 13 2 0
45573 13 14 1 0
45574 14 15 2 0
45575 15 16 1 0
45576 16 17 3 0
45577 15 10 1 0
45578 M END
45579 $$$$
45580
45581 RDKit 2D
45582
45583 19 19 0 0 0 0 0 0 0 0999 V2000
45584 -1.0767 -3.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45585 -1.9443 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45586 -2.8118 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45587 -4.3053 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45588 -5.1729 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45589 -4.5470 1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45590 -3.0535 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45591 -2.1859 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45592 -0.6924 0.6220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45593 -0.8320 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45594 -0.5529 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45595 0.8011 0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45596 1.6686 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45597 3.1621 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45598 4.0297 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45599 5.5232 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45600 3.7881 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45601 2.9205 2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45602 5.2816 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45603 1 2 3 0
45604 2 3 1 0
45605 3 4 2 0
45606 4 5 1 0
45607 5 6 2 0
45608 6 7 1 0
45609 7 8 2 0
45610 8 9 1 0
45611 9 10 2 0
45612 9 11 2 0
45613 9 12 1 0
45614 12 13 1 0
45615 14 13 1 1
45616 14 15 1 0
45617 15 16 1 0
45618 14 17 1 0
45619 17 18 2 0
45620 17 19 1 0
45621 8 3 1 0
45622 M END
45623 $$$$
45624
45625 RDKit 2D
45626
45627 18 18 0 0 0 0 0 0 0 0999 V2000
45628 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45629 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45630 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45631 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45632 -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45633 -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45634 -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45635 -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45636 -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45637 -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45638 -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45639 -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45640 -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45641 -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45642 -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45643 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45644 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45645 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45646 2 1 1 6
45647 2 3 1 0
45648 3 4 1 0
45649 4 5 1 0
45650 5 6 2 0
45651 5 7 2 0
45652 5 8 1 0
45653 8 9 2 0
45654 9 10 1 0
45655 10 11 2 0
45656 11 12 1 0
45657 12 13 2 0
45658 13 14 1 0
45659 14 15 3 0
45660 2 16 1 0
45661 16 17 2 0
45662 16 18 1 0
45663 13 8 1 0
45664 M END
45665 $$$$
45666
45667 RDKit 2D
45668
45669 21 22 0 0 0 0 0 0 0 0999 V2000
45670 -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45671 -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45672 -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45673 -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45674 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45675 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45676 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45677 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45678 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45679 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45680 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45681 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45682 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45683 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45684 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45685 -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45686 -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45687 -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45688 -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45689 -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45690 -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45691 2 1 1 1
45692 2 3 1 0
45693 3 4 1 0
45694 4 5 1 0
45695 5 6 2 0
45696 5 7 2 0
45697 5 8 1 0
45698 8 9 2 0
45699 9 10 1 0
45700 10 11 2 0
45701 11 12 1 0
45702 12 13 2 0
45703 13 14 1 0
45704 14 15 3 0
45705 2 16 1 0
45706 16 17 2 0
45707 17 18 1 0
45708 18 19 2 0
45709 19 20 1 0
45710 20 21 2 0
45711 13 8 1 0
45712 21 16 1 0
45713 M END
45714 $$$$
45715
45716 RDKit 2D
45717
45718 18 18 0 0 0 0 0 0 0 0999 V2000
45719 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45720 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45721 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45722 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45723 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45724 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45725 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45726 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45727 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45728 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45729 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45730 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45731 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45732 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45733 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45734 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45735 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45736 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45737 1 2 3 0
45738 2 3 1 0
45739 3 4 2 0
45740 4 5 1 0
45741 5 6 2 0
45742 6 7 1 0
45743 7 8 2 0
45744 8 9 1 0
45745 9 10 2 0
45746 9 11 2 0
45747 9 12 1 0
45748 12 13 1 0
45749 13 14 1 0
45750 14 15 1 6
45751 14 16 1 0
45752 16 17 2 0
45753 16 18 1 0
45754 8 3 1 0
45755 M END
45756 $$$$
45757
45758 RDKit 2D
45759
45760 17 17 0 0 0 0 0 0 0 0999 V2000
45761 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45762 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45763 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45764 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45765 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45766 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45767 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45768 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45769 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45770 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45771 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45772 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45773 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45774 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45775 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45776 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45777 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45778 1 2 3 0
45779 2 3 1 0
45780 3 4 2 0
45781 4 5 1 0
45782 5 6 2 0
45783 6 7 1 0
45784 7 8 2 0
45785 8 9 1 0
45786 9 10 2 0
45787 9 11 2 0
45788 9 12 1 0
45789 12 13 1 0
45790 13 14 1 0
45791 14 15 1 6
45792 14 16 1 0
45793 16 17 1 0
45794 8 3 1 0
45795 M END
45796 $$$$
45797
45798 RDKit 2D
45799
45800 16 16 0 0 0 0 0 0 0 0999 V2000
45801 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45802 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45803 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45804 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45805 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45806 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45807 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45808 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45809 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45810 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45811 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45812 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45813 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45814 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45815 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45816 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45817 2 1 1 1
45818 2 3 1 0
45819 2 4 1 0
45820 4 5 1 0
45821 5 6 1 0
45822 6 7 2 0
45823 6 8 2 0
45824 6 9 1 0
45825 9 10 2 0
45826 10 11 1 0
45827 11 12 2 0
45828 12 13 1 0
45829 13 14 2 0
45830 14 15 1 0
45831 15 16 3 0
45832 14 9 1 0
45833 M END
45834 $$$$
45835
45836 RDKit 2D
45837
45838 23 24 0 0 0 0 0 0 0 0999 V2000
45839 -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45840 -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45841 -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45842 -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45843 -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45844 -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45845 -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45846 -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45847 -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45848 -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45849 -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45850 -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45851 0.2932 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45852 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45853 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45854 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45855 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45856 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45857 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45858 6.5679 -2.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45859 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45860 6.8290 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45861 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45862 1 2 3 0
45863 2 3 1 0
45864 3 4 2 0
45865 4 5 1 0
45866 5 6 2 0
45867 6 7 1 0
45868 7 8 2 0
45869 8 9 1 0
45870 9 10 2 0
45871 9 11 2 0
45872 9 12 1 0
45873 12 13 1 0
45874 13 14 1 0
45875 14 15 1 6
45876 14 16 1 0
45877 16 17 2 0
45878 17 18 1 0
45879 18 19 2 0
45880 19 20 1 0
45881 19 21 1 0
45882 21 22 1 0
45883 21 23 2 0
45884 8 3 1 0
45885 23 16 1 0
45886 M END
45887 $$$$
45888
45889 RDKit 2D
45890
45891 23 24 0 0 0 0 0 0 0 0999 V2000
45892 -1.3272 -2.8628 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45893 -2.5561 -2.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45894 -3.7850 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45895 -5.1443 -1.7765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45896 -6.3732 -0.9163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45897 -6.2427 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45898 -4.8833 1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45899 -3.6544 0.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45900 -2.2951 0.9860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45901 -2.9292 2.3454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45902 -1.6609 -0.3733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45903 -0.9357 1.6202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45904 0.2932 0.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45905 1.6525 1.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45906 1.7830 2.8884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45907 2.8814 0.5339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45908 2.7509 -0.9604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45909 3.9797 -1.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45910 5.3391 -1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45911 6.5679 -2.0466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45912 5.4696 0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45913 6.8290 0.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45914 4.2408 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45915 1 2 3 0
45916 2 3 1 0
45917 3 4 2 0
45918 4 5 1 0
45919 5 6 2 0
45920 6 7 1 0
45921 7 8 2 0
45922 8 9 1 0
45923 9 10 2 0
45924 9 11 2 0
45925 9 12 1 0
45926 12 13 1 0
45927 13 14 1 0
45928 14 15 1 6
45929 14 16 1 0
45930 16 17 2 0
45931 17 18 1 0
45932 18 19 2 0
45933 19 20 1 0
45934 19 21 1 0
45935 21 22 1 0
45936 21 23 2 0
45937 8 3 1 0
45938 23 16 1 0
45939 M END
45940 $$$$
45941
45942 RDKit 2D
45943
45944 21 22 0 0 0 0 0 0 0 0999 V2000
45945 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45946 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45947 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45948 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45949 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45950 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45951 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45952 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45953 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
45954 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45955 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45956 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
45957 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45958 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45959 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
45960 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45961 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45962 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45963 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45964 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45965 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45966 1 2 3 0
45967 2 3 1 0
45968 3 4 2 0
45969 4 5 1 0
45970 5 6 2 0
45971 6 7 1 0
45972 7 8 2 0
45973 8 9 1 0
45974 9 10 2 0
45975 9 11 2 0
45976 9 12 1 0
45977 12 13 1 0
45978 13 14 1 0
45979 14 15 1 6
45980 14 16 1 0
45981 16 17 2 0
45982 17 18 1 0
45983 18 19 2 0
45984 19 20 1 0
45985 20 21 2 0
45986 8 3 1 0
45987 21 16 1 0
45988 M END
45989 $$$$
45990
45991 RDKit 2D
45992
45993 22 22 0 0 0 0 0 0 0 0999 V2000
45994 5.9446 2.4671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45995 5.0260 1.2813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45996 5.5936 -0.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45997 3.5398 1.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45998 2.6211 0.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45999 1.1349 0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46000 0.2163 -0.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46001 -1.2700 -0.4824 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46002 -1.4727 -1.9686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46003 -1.0673 1.0039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46004 -2.7562 -0.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46005 -3.6749 -1.4655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46006 -5.1611 -1.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46007 -5.7287 0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46008 -4.8101 1.3114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46009 -3.3239 1.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46010 -2.4052 2.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46011 -1.4866 3.4804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46012 3.1887 -1.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46013 2.2701 -2.2761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46014 0.7839 -2.0735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46015 2.8377 -3.6646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46016 1 2 1 0
46017 2 3 1 0
46018 2 4 1 0
46019 5 4 1 1
46020 5 6 1 0
46021 6 7 1 0
46022 7 8 1 0
46023 8 9 2 0
46024 8 10 2 0
46025 8 11 1 0
46026 11 12 2 0
46027 12 13 1 0
46028 13 14 2 0
46029 14 15 1 0
46030 15 16 2 0
46031 16 17 1 0
46032 17 18 3 0
46033 5 19 1 0
46034 19 20 1 0
46035 20 21 2 0
46036 20 22 1 0
46037 16 11 1 0
46038 M END
46039 $$$$
46040
46041 RDKit 2D
46042
46043 19 19 0 0 0 0 0 0 0 0999 V2000
46044 -1.0767 -3.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46045 -1.9443 -2.1043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46046 -2.8118 -0.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46047 -4.3053 -1.0202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46048 -5.1729 0.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46049 -4.5470 1.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46050 -3.0535 1.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46051 -2.1859 0.4825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46052 -0.6924 0.6220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46053 -0.8320 2.1155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46054 -0.5529 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46055 0.8011 0.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46056 1.6686 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46057 3.1621 -0.3226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46058 4.0297 -1.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46059 5.5232 -1.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46060 3.7881 1.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46061 2.9205 2.2642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46062 5.2816 1.1801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46063 1 2 3 0
46064 2 3 1 0
46065 3 4 2 0
46066 4 5 1 0
46067 5 6 2 0
46068 6 7 1 0
46069 7 8 2 0
46070 8 9 1 0
46071 9 10 2 0
46072 9 11 2 0
46073 9 12 1 0
46074 12 13 1 0
46075 14 13 1 6
46076 14 15 1 0
46077 15 16 1 0
46078 14 17 1 0
46079 17 18 2 0
46080 17 19 1 0
46081 8 3 1 0
46082 M END
46083 $$$$
46084
46085 RDKit 2D
46086
46087 18 18 0 0 0 0 0 0 0 0999 V2000
46088 4.2295 1.8857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46089 3.4381 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46090 1.9389 0.6597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46091 1.1475 -0.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46092 -0.3517 -0.5663 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46093 -0.3999 -2.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46094 -0.3035 0.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46095 -1.8509 -0.5181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46096 -2.6423 -1.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46097 -4.1415 -1.7442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46098 -4.8494 -0.4217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46099 -4.0580 0.8526 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46100 -2.5588 0.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46101 -1.7674 2.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46102 -0.9761 3.3529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46103 4.1460 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46104 3.3546 -1.9852 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46105 5.6452 -0.7592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46106 2 1 1 1
46107 2 3 1 0
46108 3 4 1 0
46109 4 5 1 0
46110 5 6 2 0
46111 5 7 2 0
46112 5 8 1 0
46113 8 9 2 0
46114 9 10 1 0
46115 10 11 2 0
46116 11 12 1 0
46117 12 13 2 0
46118 13 14 1 0
46119 14 15 3 0
46120 2 16 1 0
46121 16 17 2 0
46122 16 18 1 0
46123 13 8 1 0
46124 M END
46125 $$$$
46126
46127 RDKit 2D
46128
46129 21 22 0 0 0 0 0 0 0 0999 V2000
46130 -2.9551 2.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46131 -2.4264 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46132 -0.9464 1.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46133 -0.4178 -0.1192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46134 1.0622 -0.3633 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46135 0.8181 -1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46136 1.3063 1.1167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46137 2.5422 -0.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46138 3.0708 -2.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46139 4.5508 -2.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46140 5.5022 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46141 4.9736 0.3082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46142 3.4936 0.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46143 2.9650 1.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46144 2.4363 3.3599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46145 -3.3778 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46146 -4.8578 0.6131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46147 -5.8092 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46148 -5.2806 -1.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46149 -3.8006 -2.1944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46150 -2.8492 -1.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46151 2 1 1 6
46152 2 3 1 0
46153 3 4 1 0
46154 4 5 1 0
46155 5 6 2 0
46156 5 7 2 0
46157 5 8 1 0
46158 8 9 2 0
46159 9 10 1 0
46160 10 11 2 0
46161 11 12 1 0
46162 12 13 2 0
46163 13 14 1 0
46164 14 15 3 0
46165 2 16 1 0
46166 16 17 2 0
46167 17 18 1 0
46168 18 19 2 0
46169 19 20 1 0
46170 20 21 2 0
46171 13 8 1 0
46172 21 16 1 0
46173 M END
46174 $$$$
46175
46176 RDKit 2D
46177
46178 23 24 0 0 0 0 0 0 0 0999 V2000
46179 -1.2238 -3.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46180 -2.3604 -2.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46181 -3.4970 -1.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46182 -4.9130 -1.6575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46183 -6.0497 -0.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46184 -5.7703 0.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46185 -4.3543 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46186 -3.2177 0.3112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46187 -1.8017 0.8062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46188 -2.2967 2.2222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46189 -1.3067 -0.6098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46190 -0.3857 1.3011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46191 0.7509 0.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46192 2.1669 0.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46193 2.4463 2.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46194 1.3096 3.2698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46195 3.8623 2.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46196 3.3035 -0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46197 3.0242 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46198 4.1608 -2.6141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46199 5.5768 -2.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46200 5.8562 -0.6454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46201 4.7195 0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46202 1 2 3 0
46203 2 3 1 0
46204 3 4 2 0
46205 4 5 1 0
46206 5 6 2 0
46207 6 7 1 0
46208 7 8 2 0
46209 8 9 1 0
46210 9 10 2 0
46211 9 11 2 0
46212 9 12 1 0
46213 12 13 1 0
46214 14 13 1 6
46215 14 15 1 0
46216 15 16 2 0
46217 15 17 1 0
46218 14 18 1 0
46219 18 19 2 0
46220 19 20 1 0
46221 20 21 2 0
46222 21 22 1 0
46223 22 23 2 0
46224 8 3 1 0
46225 23 18 1 0
46226 M END
46227 $$$$
46228
46229 RDKit 2D
46230
46231 18 18 0 0 0 0 0 0 0 0999 V2000
46232 -0.2947 -3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46233 -1.3569 -2.0101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46234 -2.4192 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46235 -3.8675 -1.3415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46236 -4.9297 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46237 -4.5437 1.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46238 -3.0954 1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46239 -2.0331 0.4984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46240 -0.5848 0.8888 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46241 -0.9752 2.3371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46242 -0.1944 -0.5595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46243 0.8635 1.2792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46244 1.9257 0.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46245 3.3741 0.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46246 3.7601 2.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46247 4.4363 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46248 4.0502 -1.8980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46249 5.8846 -0.0582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46250 1 2 3 0
46251 2 3 1 0
46252 3 4 2 0
46253 4 5 1 0
46254 5 6 2 0
46255 6 7 1 0
46256 7 8 2 0
46257 8 9 1 0
46258 9 10 2 0
46259 9 11 2 0
46260 9 12 1 0
46261 12 13 1 0
46262 13 14 1 0
46263 14 15 1 1
46264 14 16 1 0
46265 16 17 2 0
46266 16 18 1 0
46267 8 3 1 0
46268 M END
46269 $$$$
46270
46271 RDKit 2D
46272
46273 19 19 0 0 0 0 0 0 0 0999 V2000
46274 -0.8896 -3.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46275 -1.9136 -2.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46276 -2.9376 -0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46277 -4.3989 -1.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46278 -5.4229 -0.2044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46279 -4.9856 1.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46280 -3.5244 1.5692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46281 -2.5004 0.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46282 -1.0391 0.8118 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46283 -1.3779 2.2731 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46284 -0.7004 -0.6494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46285 0.4221 1.1506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46286 1.4461 0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46287 2.9073 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46288 3.3446 1.8281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46289 3.9313 -0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46290 5.3926 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46291 5.8298 1.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46292 6.4166 -1.4601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46293 1 2 3 0
46294 2 3 1 0
46295 3 4 2 0
46296 4 5 1 0
46297 5 6 2 0
46298 6 7 1 0
46299 7 8 2 0
46300 8 9 1 0
46301 9 10 2 0
46302 9 11 2 0
46303 9 12 1 0
46304 12 13 1 0
46305 13 14 1 0
46306 14 15 1 1
46307 14 16 1 0
46308 16 17 1 0
46309 17 18 2 0
46310 17 19 1 0
46311 8 3 1 0
46312 M END
46313 $$$$
46314
46315 RDKit 2D
46316
46317 17 17 0 0 0 0 0 0 0 0999 V2000
46318 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46319 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46320 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46321 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46322 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46323 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46324 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46325 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46326 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46327 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46328 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46329 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46330 2.1666 -0.0235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46331 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46332 4.1096 1.7012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46333 4.6318 -0.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46334 6.1011 -0.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46335 1 2 3 0
46336 2 3 1 0
46337 3 4 2 0
46338 4 5 1 0
46339 5 6 2 0
46340 6 7 1 0
46341 7 8 2 0
46342 8 9 1 0
46343 9 10 2 0
46344 9 11 2 0
46345 9 12 1 0
46346 12 13 1 0
46347 13 14 1 0
46348 14 15 1 1
46349 14 16 1 0
46350 16 17 1 0
46351 8 3 1 0
46352 M END
46353 $$$$
46354
46355 RDKit 2D
46356
46357 16 16 0 0 0 0 0 0 0 0999 V2000
46358 4.9771 1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46359 4.0236 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46360 4.5496 -1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46361 2.5440 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46362 1.5905 -1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46363 0.1110 -0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46364 -0.1358 -2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46365 0.3578 0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46366 -1.3686 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46367 -2.3221 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46368 -3.8017 -1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46369 -4.3277 -0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46370 -3.3742 1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46371 -1.8946 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46372 -0.9411 2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46373 0.0124 3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46374 2 1 1 6
46375 2 3 1 0
46376 2 4 1 0
46377 4 5 1 0
46378 5 6 1 0
46379 6 7 2 0
46380 6 8 2 0
46381 6 9 1 0
46382 9 10 2 0
46383 10 11 1 0
46384 11 12 2 0
46385 12 13 1 0
46386 13 14 2 0
46387 14 15 1 0
46388 15 16 3 0
46389 14 9 1 0
46390 M END
46391 $$$$
46392
46393 RDKit 2D
46394
46395 21 22 0 0 0 0 0 0 0 0999 V2000
46396 -0.7817 -2.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46397 -1.9826 -1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46398 -3.1834 -1.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46399 -4.5623 -1.6848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46400 -5.7632 -0.7859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46401 -5.5852 0.7035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46402 -4.2063 1.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46403 -3.0054 0.3952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46404 -1.6266 0.9857 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46405 -2.2171 2.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46406 -1.0360 -0.3932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46407 -0.2477 1.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46408 0.9531 0.6774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46409 2.3320 1.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46410 2.5100 2.7573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46411 3.5329 0.3691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46412 3.3549 -1.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46413 4.5557 -2.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46414 5.9346 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46415 6.1126 0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46416 4.9117 0.9596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46417 1 2 3 0
46418 2 3 1 0
46419 3 4 2 0
46420 4 5 1 0
46421 5 6 2 0
46422 6 7 1 0
46423 7 8 2 0
46424 8 9 1 0
46425 9 10 2 0
46426 9 11 2 0
46427 9 12 1 0
46428 12 13 1 0
46429 13 14 1 0
46430 14 15 1 1
46431 14 16 1 0
46432 16 17 2 0
46433 17 18 1 0
46434 18 19 2 0
46435 19 20 1 0
46436 20 21 2 0
46437 8 3 1 0
46438 21 16 1 0
46439 M END
46440 $$$$
46441
46442 RDKit 2D
46443
46444 15 15 0 0 0 0 0 0 0 0999 V2000
46445 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46446 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46447 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46448 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46449 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46450 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46451 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46452 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46453 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46454 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46455 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46456 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46457 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46458 4.2886 0.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46459 5.3482 -0.4549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46460 1 2 3 0
46461 2 3 1 0
46462 3 4 2 0
46463 4 5 1 0
46464 5 6 2 0
46465 6 7 1 0
46466 7 8 2 0
46467 8 9 1 0
46468 9 10 2 0
46469 9 11 2 0
46470 9 12 1 0
46471 12 13 1 0
46472 13 14 1 0
46473 14 15 2 0
46474 8 3 1 0
46475 M END
46476 $$$$
46477
46478 RDKit 2D
46479
46480 13 13 0 0 0 0 0 0 0 0999 V2000
46481 3.5775 -0.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46482 2.5050 -1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46483 1.0605 -0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46484 0.6560 -2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46485 1.4650 0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46486 -0.3839 -0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46487 -1.4564 -1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46488 -2.9009 -1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46489 -3.2728 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46490 -2.2002 1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46491 -0.7558 0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46492 0.3167 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46493 1.3892 3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46494 1 2 1 0
46495 2 3 1 0
46496 3 4 2 0
46497 3 5 2 0
46498 3 6 1 0
46499 6 7 2 0
46500 7 8 1 0
46501 8 9 2 0
46502 9 10 1 0
46503 10 11 2 0
46504 11 12 1 0
46505 12 13 3 0
46506 11 6 1 0
46507 M END
46508 $$$$
46509
46510 RDKit 2D
46511
46512 14 14 0 0 0 0 0 0 0 0999 V2000
46513 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46514 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46515 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46516 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46517 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46518 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46519 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46520 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46521 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46522 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46523 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46524 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46525 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46526 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46527 1 2 3 0
46528 2 3 1 0
46529 3 4 2 0
46530 4 5 1 0
46531 5 6 2 0
46532 6 7 1 0
46533 7 8 2 0
46534 8 9 1 0
46535 9 10 2 0
46536 9 11 2 0
46537 9 12 1 0
46538 12 13 2 3
46539 13 14 1 0
46540 8 3 1 0
46541 M END
46542 $$$$
46543
46544 RDKit 2D
46545
46546 14 14 0 0 0 0 0 0 0 0999 V2000
46547 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46548 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46549 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46550 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46551 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46552 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46553 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46554 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46555 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46556 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46557 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46558 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46559 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46560 4.6954 0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46561 1 2 3 0
46562 2 3 1 0
46563 3 4 2 0
46564 4 5 1 0
46565 5 6 2 0
46566 6 7 1 0
46567 7 8 2 0
46568 8 9 1 0
46569 9 10 2 0
46570 9 11 2 0
46571 9 12 1 0
46572 12 13 1 0
46573 13 14 2 0
46574 8 3 1 0
46575 M END
46576 $$$$
46577
46578 RDKit 2D
46579
46580 14 14 0 0 0 0 0 0 0 0999 V2000
46581 0.8174 -3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46582 -0.1810 -2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46583 -1.1793 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46584 -2.6480 -1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46585 -3.6464 -0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46586 -3.1760 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46587 -1.7074 1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46588 -0.7090 0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46589 0.7597 0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46590 0.4548 2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46591 1.0646 -0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46592 2.2284 1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46593 3.2268 0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46594 4.6954 0.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46595 1 2 3 0
46596 2 3 1 0
46597 3 4 2 0
46598 4 5 1 0
46599 5 6 2 0
46600 6 7 1 0
46601 7 8 2 0
46602 8 9 1 0
46603 9 10 2 0
46604 9 11 2 0
46605 9 12 1 0
46606 12 13 1 0
46607 13 14 2 0
46608 8 3 1 0
46609 M END
46610 $$$$
46611
46612 RDKit 2D
46613
46614 18 18 0 0 0 0 0 0 0 0999 V2000
46615 6.8236 0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46616 5.6794 -0.5780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46617 4.2673 -0.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46618 3.9994 1.4037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46619 3.1232 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46620 1.7110 -0.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46621 0.5669 -1.5063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46622 -0.8452 -1.0004 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46623 -1.3511 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46624 -0.3394 0.4117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46625 -2.2574 -0.4946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46626 -3.4015 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46627 -4.8136 -0.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46628 -5.0816 0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46629 -3.9375 1.4872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46630 -2.5253 0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46631 -1.3812 1.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46632 -0.2370 2.9213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46633 1 2 1 0
46634 2 3 1 0
46635 3 4 2 0
46636 3 5 1 0
46637 5 6 2 0
46638 6 7 1 0
46639 7 8 1 0
46640 8 9 2 0
46641 8 10 2 0
46642 8 11 1 0
46643 11 12 2 0
46644 12 13 1 0
46645 13 14 2 0
46646 14 15 1 0
46647 15 16 2 0
46648 16 17 1 0
46649 17 18 3 0
46650 16 11 1 0
46651 M END
46652 $$$$
46653
46654 RDKit 2D
46655
46656 23 24 0 0 0 0 0 0 0 0999 V2000
46657 -3.2549 -2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46658 -4.2796 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46659 -5.3043 -0.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46660 -5.3751 -2.1747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46661 -3.1842 -0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46662 -3.5239 1.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46663 -2.4284 2.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46664 -0.9933 1.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46665 -0.8128 3.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46666 0.5045 2.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46667 1.3234 0.7482 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46668 0.0667 -0.0707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46669 2.5802 1.5671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46670 2.1423 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46671 1.4634 -1.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46672 2.2823 -3.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46673 3.7801 -3.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46674 4.4591 -1.6845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46675 3.6402 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46676 4.3191 0.9098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46677 4.9980 2.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46678 -0.6536 0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46679 -1.7491 -0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46680 1 2 1 0
46681 2 3 1 0
46682 2 4 1 0
46683 5 2 1 1
46684 5 6 1 0
46685 6 7 1 0
46686 7 8 1 0
46687 8 9 1 6
46688 8 10 1 0
46689 10 11 1 0
46690 11 12 2 0
46691 11 13 2 0
46692 11 14 1 0
46693 14 15 2 0
46694 15 16 1 0
46695 16 17 2 0
46696 17 18 1 0
46697 18 19 2 0
46698 19 20 1 0
46699 20 21 3 0
46700 8 22 1 0
46701 22 23 1 0
46702 23 5 1 0
46703 19 14 1 0
46704 M END
46705 $$$$
46706
46707 RDKit 2D
46708
46709 23 24 0 0 0 0 0 0 0 0999 V2000
46710 -1.3861 -2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46711 -0.7269 -1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46712 -0.0677 0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46713 0.6205 -2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46714 1.8651 -1.1640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46715 2.7024 -2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46716 1.0278 0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46717 3.1097 -0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46718 4.4571 -0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46719 5.7016 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46720 5.5988 1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46721 4.2515 2.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46722 3.0069 1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46723 1.6595 1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46724 0.3121 2.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46725 -2.0743 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46726 -2.1771 0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46727 -3.5244 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46728 -4.7690 0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46729 -6.2249 0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46730 -5.3775 2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46731 -4.6662 -0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46732 -3.3188 -1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46733 1 2 1 0
46734 2 3 1 0
46735 2 4 1 0
46736 4 5 1 0
46737 5 6 2 0
46738 5 7 2 0
46739 5 8 1 0
46740 8 9 2 0
46741 9 10 1 0
46742 10 11 2 0
46743 11 12 1 0
46744 12 13 2 0
46745 13 14 1 0
46746 14 15 3 0
46747 16 2 1 6
46748 16 17 1 0
46749 17 18 1 0
46750 18 19 1 0
46751 19 20 1 1
46752 19 21 1 0
46753 19 22 1 0
46754 22 23 1 0
46755 13 8 1 0
46756 23 16 1 0
46757 M END
46758 $$$$
46759
46760 RDKit 2D
46761
46762 23 26 0 0 0 0 0 0 0 0999 V2000
46763 -2.9444 -3.5671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46764 -3.2362 -2.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46765 -3.5280 -0.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46766 -4.9482 -0.1415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46767 -5.2400 1.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46768 -4.1117 2.3183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46769 -2.6916 1.8354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46770 -2.3997 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46771 -0.9796 -0.1189 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46772 -0.4967 1.3012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46773 -1.4625 -1.5390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46774 0.4405 -0.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46775 1.5688 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46776 2.9889 -0.0964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46777 4.1172 0.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46778 3.8254 2.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46779 2.4053 2.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46780 2.2924 -0.4394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46781 3.2808 -1.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46782 3.5726 -3.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46783 4.4091 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46784 1.8607 -1.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46785 1.2770 1.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46786 1 2 3 0
46787 2 3 1 0
46788 3 4 2 0
46789 4 5 1 0
46790 5 6 2 0
46791 6 7 1 0
46792 7 8 2 0
46793 8 9 1 0
46794 9 10 2 0
46795 9 11 2 0
46796 9 12 1 0
46797 13 12 1 1
46798 13 14 1 0
46799 15 14 1 1
46800 15 16 1 0
46801 17 16 1 1
46802 17 18 1 0
46803 18 19 1 0
46804 19 20 1 6
46805 19 21 1 0
46806 19 22 1 0
46807 17 23 1 0
46808 8 3 1 0
46809 22 13 1 0
46810 23 13 1 0
46811 21 15 1 0
46812 M END
46813 $$$$
46814
46815 RDKit 2D
46816
46817 22 25 0 0 0 0 0 0 0 0999 V2000
46818 -3.0500 -3.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46819 -3.2315 -1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46820 -3.4131 -0.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46821 -4.7933 0.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46822 -4.9749 1.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46823 -3.7762 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46824 -2.3959 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46825 -2.2143 0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46826 -0.8341 -0.1955 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46827 -0.2468 1.1847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46828 -1.4213 -1.5758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46829 0.5462 -0.7828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46830 1.7449 0.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46831 3.1252 -0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46832 4.3239 0.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46833 4.1423 1.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46834 2.7621 2.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46835 2.4050 -0.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46836 3.3067 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46837 4.5054 -1.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46838 1.9264 -1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46839 1.5633 1.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46840 1 2 3 0
46841 2 3 1 0
46842 3 4 2 0
46843 4 5 1 0
46844 5 6 2 0
46845 6 7 1 0
46846 7 8 2 0
46847 8 9 1 0
46848 9 10 2 0
46849 9 11 2 0
46850 9 12 1 0
46851 13 12 1 6
46852 13 14 1 0
46853 15 14 1 6
46854 15 16 1 0
46855 17 16 1 6
46856 17 18 1 0
46857 19 18 1 1
46858 19 20 1 0
46859 19 21 1 0
46860 17 22 1 0
46861 8 3 1 0
46862 21 13 1 0
46863 22 13 1 0
46864 20 15 1 0
46865 M END
46866 $$$$
46867
46868 RDKit 2D
46869
46870 22 24 0 0 0 0 0 0 0 0999 V2000
46871 -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46872 -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46873 -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46874 -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46875 -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46876 -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46877 -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46878 -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46879 -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46880 -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46881 -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46882 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46883 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46884 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46885 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46886 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46887 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46888 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46889 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46890 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46891 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46892 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46893 1 2 3 0
46894 2 3 1 0
46895 3 4 2 0
46896 4 5 1 0
46897 5 6 2 0
46898 6 7 1 0
46899 7 8 2 0
46900 8 9 1 0
46901 9 10 2 0
46902 9 11 2 0
46903 9 12 1 0
46904 13 12 1 1
46905 13 14 1 0
46906 14 15 1 0
46907 15 16 1 0
46908 16 17 1 0
46909 17 18 2 0
46910 18 19 1 0
46911 19 20 2 0
46912 20 21 1 0
46913 21 22 2 0
46914 8 3 1 0
46915 22 13 1 0
46916 22 17 1 0
46917 M END
46918 $$$$
46919
46920 RDKit 2D
46921
46922 22 24 0 0 0 0 0 0 0 0999 V2000
46923 -1.4479 -3.0281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46924 -2.4095 -1.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46925 -3.3711 -0.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46926 -4.8489 -0.9828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46927 -5.8105 0.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46928 -5.2942 1.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46929 -3.8164 1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46930 -2.8549 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46931 -1.3771 0.9399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46932 -1.1199 -0.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46933 -1.6342 2.4177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46934 0.1007 1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46935 1.0623 0.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46936 0.6961 -1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46937 1.9664 -2.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46938 3.1177 -1.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46939 4.6026 -1.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46940 5.5287 -0.2772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46941 4.9700 1.1148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46942 5.8961 2.2948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46943 3.4850 1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46944 2.5589 0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46945 1 2 3 0
46946 2 3 1 0
46947 3 4 2 0
46948 4 5 1 0
46949 5 6 2 0
46950 6 7 1 0
46951 7 8 2 0
46952 8 9 1 0
46953 9 10 2 0
46954 9 11 2 0
46955 9 12 1 0
46956 13 12 1 1
46957 13 14 1 0
46958 14 15 1 0
46959 15 16 1 0
46960 16 17 2 0
46961 17 18 1 0
46962 18 19 2 0
46963 19 20 1 0
46964 19 21 1 0
46965 21 22 2 0
46966 8 3 1 0
46967 22 13 1 0
46968 22 16 1 0
46969 M END
46970 $$$$
46971
46972 RDKit 2D
46973
46974 21 23 0 0 0 0 0 0 0 0999 V2000
46975 -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46976 -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46977 -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46978 -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46979 -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46980 -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46981 -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46982 -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46983 -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
46984 -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46985 -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
46986 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46987 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46988 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46989 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46990 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46991 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46992 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46993 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46994 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46995 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46996 1 2 3 0
46997 2 3 1 0
46998 3 4 2 0
46999 4 5 1 0
47000 5 6 2 0
47001 6 7 1 0
47002 7 8 2 0
47003 8 9 1 0
47004 9 10 2 0
47005 9 11 2 0
47006 9 12 1 0
47007 13 12 1 1
47008 13 14 1 0
47009 14 15 1 0
47010 15 16 1 0
47011 16 17 2 0
47012 17 18 1 0
47013 18 19 2 0
47014 19 20 1 0
47015 20 21 2 0
47016 8 3 1 0
47017 21 13 1 0
47018 21 16 1 0
47019 M END
47020 $$$$
47021
47022 RDKit 2D
47023
47024 19 20 0 0 0 0 0 0 0 0999 V2000
47025 0.3219 -2.6176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47026 -0.9510 -1.8241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47027 -2.2240 -1.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47028 -3.5476 -1.7363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47029 -4.8206 -0.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47030 -4.7698 0.5564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47031 -3.4462 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47032 -2.1733 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47033 -0.8496 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47034 -1.5552 2.4978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47035 -0.1440 -0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47036 0.4741 1.8798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47037 1.7470 1.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47038 1.6963 -0.4129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47039 2.9692 -1.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47040 4.2929 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47041 5.5658 -1.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47042 4.3436 0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47043 3.0707 1.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47044 1 2 3 0
47045 2 3 1 0
47046 3 4 2 0
47047 4 5 1 0
47048 5 6 2 0
47049 6 7 1 0
47050 7 8 2 0
47051 8 9 1 0
47052 9 10 2 0
47053 9 11 2 0
47054 9 12 1 0
47055 13 12 1 6
47056 13 14 1 0
47057 14 15 1 0
47058 15 16 1 0
47059 16 17 1 1
47060 16 18 1 0
47061 18 19 1 0
47062 8 3 1 0
47063 19 13 1 0
47064 M END
47065 $$$$
47066
47067 RDKit 2D
47068
47069 21 22 0 0 0 0 0 0 0 0999 V2000
47070 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47071 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47072 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47073 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47074 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47075 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47076 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47077 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47078 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47079 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47080 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47081 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47082 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47083 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47084 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47085 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47086 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47087 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47088 5.1309 -2.2028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47089 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47090 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47091 1 2 3 0
47092 2 3 1 0
47093 3 4 2 0
47094 4 5 1 0
47095 5 6 2 0
47096 6 7 1 0
47097 7 8 2 0
47098 8 9 1 0
47099 9 10 2 0
47100 9 11 2 0
47101 9 12 1 0
47102 13 12 1 6
47103 13 14 1 0
47104 14 15 1 0
47105 15 16 1 0
47106 16 17 1 6
47107 17 18 2 0
47108 17 19 1 0
47109 16 20 1 0
47110 20 21 1 0
47111 8 3 1 0
47112 21 13 1 0
47113 M END
47114 $$$$
47115
47116 RDKit 2D
47117
47118 22 24 0 0 0 0 0 0 0 0999 V2000
47119 2.9117 -1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47120 2.8485 -0.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47121 1.6415 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47122 4.3238 -0.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47123 4.5218 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47124 3.1688 2.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47125 2.1347 0.9873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47126 0.6831 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47127 1.9367 -0.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47128 0.6175 -1.2134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47129 -0.6603 -0.4277 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47130 -0.0363 0.9363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47131 -1.4460 -1.7056 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47132 -1.9382 0.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47133 -1.8967 1.8573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47134 -3.1745 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47135 -4.4938 1.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47136 -4.5352 0.4297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47137 -3.2574 -0.3559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47138 -3.2989 -1.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47139 -3.3404 -3.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47140 3.2897 -1.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47141 1 2 1 0
47142 2 3 1 0
47143 2 4 1 0
47144 4 5 1 6
47145 5 6 1 0
47146 6 7 1 0
47147 7 8 1 1
47148 7 9 1 0
47149 9 10 1 6
47150 10 11 1 0
47151 11 12 2 0
47152 11 13 2 0
47153 11 14 1 0
47154 14 15 2 0
47155 15 16 1 0
47156 16 17 2 0
47157 17 18 1 0
47158 18 19 2 0
47159 19 20 1 0
47160 20 21 3 0
47161 9 22 1 0
47162 7 2 1 0
47163 19 14 1 0
47164 22 4 1 0
47165 M END
47166 $$$$
47167
47168 RDKit 2D
47169
47170 22 24 0 0 0 0 0 0 0 0999 V2000
47171 -0.9054 -3.0047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47172 -1.9051 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47173 -2.9048 -0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47174 -4.3731 -1.0746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47175 -5.3728 0.0437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47176 -4.9041 1.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47177 -3.4358 1.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47178 -2.4361 0.6569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47179 -0.9678 0.9635 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47180 -0.6612 -0.5049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47181 -1.2744 2.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47182 0.5005 1.2700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47183 1.5002 0.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47184 2.9926 0.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47185 3.7472 1.5995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47186 3.0019 2.9012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47187 5.2472 1.5941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47188 3.5977 -1.0693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47189 3.2806 -2.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47190 1.7883 -2.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47191 1.1831 -1.3144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47192 2.3014 -0.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47193 1 2 3 0
47194 2 3 1 0
47195 3 4 2 0
47196 4 5 1 0
47197 5 6 2 0
47198 6 7 1 0
47199 7 8 2 0
47200 8 9 1 0
47201 9 10 2 0
47202 9 11 2 0
47203 9 12 1 0
47204 13 12 1 1
47205 13 14 1 0
47206 14 15 1 1
47207 15 16 2 0
47208 15 17 1 0
47209 14 18 1 0
47210 18 19 1 1
47211 19 20 1 0
47212 21 20 1 1
47213 21 22 1 0
47214 8 3 1 0
47215 21 13 1 0
47216 22 18 1 0
47217 M END
47218 $$$$
47219
47220 RDKit 2D
47221
47222 19 20 0 0 0 0 0 0 0 0999 V2000
47223 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47224 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47225 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47226 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47227 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47228 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47229 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47230 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47231 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47232 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47233 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47234 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47235 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47236 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47237 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47238 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47239 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47240 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47241 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47242 1 2 3 0
47243 2 3 1 0
47244 3 4 2 0
47245 4 5 1 0
47246 5 6 2 0
47247 6 7 1 0
47248 7 8 2 0
47249 8 9 1 0
47250 9 10 2 0
47251 9 11 2 0
47252 9 12 1 0
47253 13 12 1 6
47254 13 14 1 0
47255 14 15 1 0
47256 15 16 1 0
47257 16 17 1 0
47258 17 18 1 0
47259 18 19 1 1
47260 8 3 1 0
47261 18 13 1 0
47262 M END
47263 $$$$
47264
47265 RDKit 2D
47266
47267 20 21 0 0 0 0 0 0 0 0999 V2000
47268 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47269 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47270 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47271 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47272 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47273 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47274 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47275 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47276 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47277 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47278 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47279 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47280 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47281 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47282 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47283 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47284 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47285 -4.6263 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47286 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47287 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47288 1 2 3 0
47289 2 3 1 0
47290 3 4 2 0
47291 4 5 1 0
47292 5 6 2 0
47293 6 7 1 0
47294 7 8 2 0
47295 8 9 1 0
47296 9 10 2 0
47297 9 11 2 0
47298 9 12 1 0
47299 13 12 1 1
47300 13 14 1 0
47301 14 15 1 0
47302 15 16 1 0
47303 16 17 1 0
47304 17 18 1 0
47305 18 19 1 0
47306 19 20 1 6
47307 8 3 1 0
47308 19 13 1 0
47309 M END
47310 $$$$
47311
47312 RDKit 2D
47313
47314 19 20 0 0 0 0 0 0 0 0999 V2000
47315 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47316 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47317 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47318 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47319 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47320 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47321 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47322 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47323 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47324 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47325 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47326 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47327 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47328 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47329 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47330 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47331 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47332 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47333 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47334 1 2 3 0
47335 2 3 1 0
47336 3 4 2 0
47337 4 5 1 0
47338 5 6 2 0
47339 6 7 1 0
47340 7 8 2 0
47341 8 9 1 0
47342 9 10 2 0
47343 9 11 2 0
47344 9 12 1 0
47345 13 12 1 6
47346 13 14 1 0
47347 14 15 1 0
47348 15 16 2 0
47349 16 17 1 0
47350 17 18 1 0
47351 18 19 1 1
47352 8 3 1 0
47353 18 13 1 0
47354 M END
47355 $$$$
47356
47357 RDKit 2D
47358
47359 22 24 0 0 0 0 0 0 0 0999 V2000
47360 -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47361 -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47362 -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47363 -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47364 -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47365 -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47366 -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47367 -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47368 -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47369 -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47370 -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47371 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47372 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47373 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47374 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47375 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47376 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47377 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47378 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47379 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47380 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47381 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47382 1 2 3 0
47383 2 3 1 0
47384 3 4 2 0
47385 4 5 1 0
47386 5 6 2 0
47387 6 7 1 0
47388 7 8 2 0
47389 8 9 1 0
47390 9 10 2 0
47391 9 11 2 0
47392 9 12 1 0
47393 13 12 1 6
47394 13 14 1 0
47395 14 15 2 0
47396 15 16 1 0
47397 16 17 2 0
47398 17 18 1 0
47399 18 19 2 0
47400 19 20 1 0
47401 20 21 1 0
47402 21 22 1 1
47403 8 3 1 0
47404 21 13 1 0
47405 19 14 1 0
47406 M END
47407 $$$$
47408
47409 RDKit 2D
47410
47411 22 24 0 0 0 0 0 0 0 0999 V2000
47412 2.5848 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47413 2.6754 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47414 1.4240 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47415 0.0821 -1.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47416 -1.1693 -0.3793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47417 -0.3422 0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47418 -1.9964 -1.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47419 -2.4207 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47420 -2.3301 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47421 -3.5814 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47422 -4.9234 2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47423 -5.0140 0.6047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47424 -3.7626 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47425 -3.8532 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47426 -3.9438 -3.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47427 1.5146 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47428 3.0696 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47429 2.5946 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47430 4.0174 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47431 4.4924 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47432 4.9674 2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47433 5.9152 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47434 2 1 1 6
47435 2 3 1 0
47436 3 4 1 1
47437 4 5 1 0
47438 5 6 2 0
47439 5 7 2 0
47440 5 8 1 0
47441 8 9 2 0
47442 9 10 1 0
47443 10 11 2 0
47444 11 12 1 0
47445 12 13 2 0
47446 13 14 1 0
47447 14 15 3 0
47448 3 16 1 0
47449 17 16 1 6
47450 17 18 1 0
47451 19 18 1 1
47452 19 20 1 0
47453 20 21 1 0
47454 20 22 1 0
47455 19 2 1 0
47456 13 8 1 0
47457 20 17 1 0
47458 M END
47459 $$$$
47460
47461 RDKit 2D
47462
47463 21 22 0 0 0 0 0 0 0 0999 V2000
47464 -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47465 -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47466 -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47467 -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47468 -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47469 -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47470 -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47471 -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47472 -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47473 -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47474 -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47475 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47476 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47477 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47478 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47479 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47480 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47481 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47482 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47483 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47484 5.1215 1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47485 1 2 3 0
47486 2 3 1 0
47487 3 4 2 0
47488 4 5 1 0
47489 5 6 2 0
47490 6 7 1 0
47491 7 8 2 0
47492 8 9 1 0
47493 9 10 2 0
47494 9 11 2 0
47495 9 12 1 0
47496 13 12 1 6
47497 13 14 1 0
47498 14 15 1 0
47499 15 16 1 0
47500 16 17 1 0
47501 17 18 1 0
47502 18 19 1 6
47503 19 20 2 0
47504 19 21 1 0
47505 8 3 1 0
47506 18 13 1 0
47507 M END
47508 $$$$
47509
47510 RDKit 2D
47511
47512 19 20 0 0 0 0 0 0 0 0999 V2000
47513 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47514 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47515 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47516 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47517 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47518 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47519 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47520 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47521 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47522 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47523 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47524 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47525 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47526 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47527 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47528 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47529 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47530 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47531 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47532 1 2 3 0
47533 2 3 1 0
47534 3 4 2 0
47535 4 5 1 0
47536 5 6 2 0
47537 6 7 1 0
47538 7 8 2 0
47539 8 9 1 0
47540 9 10 2 0
47541 9 11 2 0
47542 9 12 1 0
47543 13 12 1 1
47544 13 14 1 0
47545 14 15 1 0
47546 15 16 1 0
47547 16 17 1 0
47548 17 18 1 0
47549 18 19 1 1
47550 8 3 1 0
47551 18 13 1 0
47552 M END
47553 $$$$
47554
47555 RDKit 2D
47556
47557 19 20 0 0 0 0 0 0 0 0999 V2000
47558 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47559 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47560 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47561 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47562 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47563 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47564 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47565 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47566 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47567 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47568 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47569 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47570 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47571 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47572 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47573 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47574 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47575 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47576 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47577 1 2 3 0
47578 2 3 1 0
47579 3 4 2 0
47580 4 5 1 0
47581 5 6 2 0
47582 6 7 1 0
47583 7 8 2 0
47584 8 9 1 0
47585 9 10 2 0
47586 9 11 2 0
47587 9 12 1 0
47588 13 12 1 6
47589 13 14 1 0
47590 14 15 1 0
47591 15 16 1 0
47592 16 17 1 0
47593 17 18 1 0
47594 18 19 1 6
47595 8 3 1 0
47596 18 13 1 0
47597 M END
47598 $$$$
47599
47600 RDKit 2D
47601
47602 22 24 0 0 0 0 0 0 0 0999 V2000
47603 -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47604 -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47605 -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47606 -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47607 -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47608 -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47609 -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47610 -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47611 -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47612 -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47613 -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47614 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47615 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47616 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47617 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47618 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47619 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47620 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47621 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47622 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47623 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47624 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47625 1 2 3 0
47626 2 3 1 0
47627 3 4 2 0
47628 4 5 1 0
47629 5 6 2 0
47630 6 7 1 0
47631 7 8 2 0
47632 8 9 1 0
47633 9 10 2 0
47634 9 11 2 0
47635 9 12 1 0
47636 13 12 1 6
47637 13 14 1 0
47638 14 15 2 0
47639 15 16 1 0
47640 16 17 2 0
47641 17 18 1 0
47642 18 19 2 0
47643 19 20 1 0
47644 20 21 1 0
47645 21 22 1 6
47646 8 3 1 0
47647 21 13 1 0
47648 19 14 1 0
47649 M END
47650 $$$$
47651
47652 RDKit 2D
47653
47654 22 24 0 0 0 0 0 0 0 0999 V2000
47655 -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47656 -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47657 -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47658 -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47659 -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47660 -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47661 -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47662 -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47663 -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47664 -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47665 -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47666 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47667 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47668 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47669 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47670 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47671 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47672 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47673 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47674 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47675 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47676 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47677 1 2 3 0
47678 2 3 1 0
47679 3 4 2 0
47680 4 5 1 0
47681 5 6 2 0
47682 6 7 1 0
47683 7 8 2 0
47684 8 9 1 0
47685 9 10 2 0
47686 9 11 2 0
47687 9 12 1 0
47688 13 12 1 6
47689 13 14 1 0
47690 14 15 1 0
47691 15 16 1 0
47692 16 17 1 0
47693 17 18 2 0
47694 18 19 1 0
47695 19 20 2 0
47696 20 21 1 0
47697 21 22 2 0
47698 8 3 1 0
47699 22 13 1 0
47700 22 17 1 0
47701 M END
47702 $$$$
47703
47704 RDKit 2D
47705
47706 23 25 0 0 0 0 0 0 0 0999 V2000
47707 -5.1972 -2.5672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47708 -4.6668 -1.1641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47709 -4.1363 0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47710 -5.0862 1.3999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47711 -4.5558 2.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47712 -3.0755 3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47713 -2.1256 1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47714 -2.6560 0.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47715 -1.7061 -0.6797 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47716 -0.5452 0.2702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47717 -2.8670 -1.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47718 -0.7562 -1.8406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47719 0.7241 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47720 1.6740 -2.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47721 3.1543 -2.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47722 3.6847 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47723 5.1651 -0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47724 5.6955 0.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47725 4.7456 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47726 5.2760 3.0951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47727 3.2653 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47728 2.7348 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47729 1.2545 -0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47730 1 2 3 0
47731 2 3 1 0
47732 3 4 2 0
47733 4 5 1 0
47734 5 6 2 0
47735 6 7 1 0
47736 7 8 2 0
47737 8 9 1 0
47738 9 10 2 0
47739 9 11 2 0
47740 9 12 1 0
47741 13 12 1 6
47742 13 14 1 0
47743 14 15 1 0
47744 15 16 1 0
47745 16 17 2 0
47746 17 18 1 0
47747 18 19 2 0
47748 19 20 1 0
47749 19 21 1 0
47750 21 22 2 0
47751 22 23 1 0
47752 8 3 1 0
47753 23 13 1 0
47754 22 16 1 0
47755 M END
47756 $$$$
47757
47758 RDKit 2D
47759
47760 21 23 0 0 0 0 0 0 0 0999 V2000
47761 -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47762 -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47763 -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47764 -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47765 -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47766 -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47767 -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47768 -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47769 -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47770 -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47771 -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47772 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47773 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47774 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47775 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47776 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47777 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47778 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47779 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47780 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47781 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47782 1 2 3 0
47783 2 3 1 0
47784 3 4 2 0
47785 4 5 1 0
47786 5 6 2 0
47787 6 7 1 0
47788 7 8 2 0
47789 8 9 1 0
47790 9 10 2 0
47791 9 11 2 0
47792 9 12 1 0
47793 13 12 1 6
47794 13 14 1 0
47795 14 15 1 0
47796 15 16 1 0
47797 16 17 2 0
47798 17 18 1 0
47799 18 19 2 0
47800 19 20 1 0
47801 20 21 2 0
47802 8 3 1 0
47803 21 13 1 0
47804 21 16 1 0
47805 M END
47806 $$$$
47807
47808 RDKit 2D
47809
47810 19 21 0 0 0 0 0 0 0 0999 V2000
47811 3.0925 3.3703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47812 3.0672 1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47813 3.0418 0.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47814 4.3280 -0.4011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47815 4.3027 -1.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47816 2.9911 -2.6288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47817 1.7050 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47818 1.7303 -0.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47819 0.4441 0.4146 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47820 -0.3277 -0.8715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47821 1.2160 1.7008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47822 -0.8420 1.1865 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47823 -2.1536 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47824 -2.3355 -1.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47825 -3.8078 -1.3174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47826 -5.1676 -0.6842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47827 -4.9857 0.8047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47828 -3.5134 1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47829 -2.7854 -0.2198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47830 1 2 3 0
47831 2 3 1 0
47832 3 4 2 0
47833 4 5 1 0
47834 5 6 2 0
47835 6 7 1 0
47836 7 8 2 0
47837 8 9 1 0
47838 9 10 2 0
47839 9 11 2 0
47840 9 12 1 0
47841 13 12 1 6
47842 13 14 1 0
47843 15 14 1 1
47844 15 16 1 0
47845 16 17 1 0
47846 18 17 1 1
47847 18 19 1 0
47848 8 3 1 0
47849 18 13 1 0
47850 19 15 1 0
47851 M END
47852 $$$$
47853
47854 RDKit 2D
47855
47856 22 24 0 0 0 0 0 0 0 0999 V2000
47857 -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47858 -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47859 -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47860 -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47861 -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47862 -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47863 -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47864 -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47865 -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47866 -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47867 -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47868 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47869 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47870 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47871 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47872 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47873 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47874 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47875 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47876 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47877 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47878 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47879 1 2 3 0
47880 2 3 1 0
47881 3 4 2 0
47882 4 5 1 0
47883 5 6 2 0
47884 6 7 1 0
47885 7 8 2 0
47886 8 9 1 0
47887 9 10 2 0
47888 9 11 2 0
47889 9 12 1 0
47890 13 12 1 1
47891 13 14 1 0
47892 14 15 2 0
47893 15 16 1 0
47894 16 17 2 0
47895 17 18 1 0
47896 18 19 2 0
47897 19 20 1 0
47898 20 21 1 0
47899 21 22 1 1
47900 8 3 1 0
47901 21 13 1 0
47902 19 14 1 0
47903 M END
47904 $$$$
47905
47906 RDKit 2D
47907
47908 21 22 0 0 0 0 0 0 0 0999 V2000
47909 -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47910 -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47911 -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47912 -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47913 -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47914 -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47915 -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47916 -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47917 -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47918 -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47919 -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47920 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47921 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47922 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47923 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47924 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47925 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47926 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47927 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47928 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47929 5.1215 1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47930 1 2 3 0
47931 2 3 1 0
47932 3 4 2 0
47933 4 5 1 0
47934 5 6 2 0
47935 6 7 1 0
47936 7 8 2 0
47937 8 9 1 0
47938 9 10 2 0
47939 9 11 2 0
47940 9 12 1 0
47941 13 12 1 1
47942 13 14 1 0
47943 14 15 1 0
47944 15 16 1 0
47945 16 17 1 0
47946 17 18 1 0
47947 18 19 1 6
47948 19 20 2 0
47949 19 21 1 0
47950 8 3 1 0
47951 18 13 1 0
47952 M END
47953 $$$$
47954
47955 RDKit 2D
47956
47957 19 20 0 0 0 0 0 0 0 0999 V2000
47958 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47959 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47960 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47961 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47962 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47963 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47964 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47965 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47966 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
47967 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47968 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
47969 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47970 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47971 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47972 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47973 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47974 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47975 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47976 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
47977 1 2 3 0
47978 2 3 1 0
47979 3 4 2 0
47980 4 5 1 0
47981 5 6 2 0
47982 6 7 1 0
47983 7 8 2 0
47984 8 9 1 0
47985 9 10 2 0
47986 9 11 2 0
47987 9 12 1 0
47988 13 12 1 1
47989 13 14 1 0
47990 14 15 1 0
47991 15 16 1 0
47992 16 17 1 0
47993 17 18 1 0
47994 18 19 1 6
47995 8 3 1 0
47996 18 13 1 0
47997 M END
47998 $$$$
47999
48000 RDKit 2D
48001
48002 20 21 0 0 0 0 0 0 0 0999 V2000
48003 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48004 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48005 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48006 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48007 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48008 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48009 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48010 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48011 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48012 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48013 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48014 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48015 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48016 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48017 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48018 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48019 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48020 -4.6263 0.8045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48021 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48022 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48023 1 2 3 0
48024 2 3 1 0
48025 3 4 2 0
48026 4 5 1 0
48027 5 6 2 0
48028 6 7 1 0
48029 7 8 2 0
48030 8 9 1 0
48031 9 10 2 0
48032 9 11 2 0
48033 9 12 1 0
48034 13 12 1 6
48035 13 14 1 0
48036 14 15 1 0
48037 15 16 1 0
48038 16 17 1 0
48039 17 18 1 0
48040 18 19 1 0
48041 19 20 1 1
48042 8 3 1 0
48043 19 13 1 0
48044 M END
48045 $$$$
48046
48047 RDKit 2D
48048
48049 19 20 0 0 0 0 0 0 0 0999 V2000
48050 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48051 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48052 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48053 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48054 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48055 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48056 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48057 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48058 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48059 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48060 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48061 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48062 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48063 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48064 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48065 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48066 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48067 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48068 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48069 1 2 3 0
48070 2 3 1 0
48071 3 4 2 0
48072 4 5 1 0
48073 5 6 2 0
48074 6 7 1 0
48075 7 8 2 0
48076 8 9 1 0
48077 9 10 2 0
48078 9 11 2 0
48079 9 12 1 0
48080 13 12 1 1
48081 13 14 1 0
48082 14 15 1 0
48083 15 16 2 0
48084 16 17 1 0
48085 17 18 1 0
48086 18 19 1 6
48087 8 3 1 0
48088 18 13 1 0
48089 M END
48090 $$$$
48091
48092 RDKit 2D
48093
48094 22 24 0 0 0 0 0 0 0 0999 V2000
48095 -3.2063 -3.6837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48096 -3.4229 -2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48097 -3.6395 -0.7152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48098 -5.0332 -0.1606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48099 -5.2497 1.3237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48100 -4.0726 2.2534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48101 -2.6789 1.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48102 -2.4623 0.2145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48103 -1.0686 -0.3401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48104 -0.5140 1.0536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48105 -1.6232 -1.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48106 0.3251 -0.8947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48107 1.5022 0.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48108 2.9463 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48109 3.6109 -1.7156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48110 5.1078 -1.8123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48111 5.9400 -0.5644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48112 5.2754 0.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48113 3.7785 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48114 2.8488 2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48115 1.4420 1.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48116 0.1941 2.3661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48117 1 2 3 0
48118 2 3 1 0
48119 3 4 2 0
48120 4 5 1 0
48121 5 6 2 0
48122 6 7 1 0
48123 7 8 2 0
48124 8 9 1 0
48125 9 10 2 0
48126 9 11 2 0
48127 9 12 1 0
48128 13 12 1 1
48129 13 14 1 0
48130 14 15 2 0
48131 15 16 1 0
48132 16 17 2 0
48133 17 18 1 0
48134 18 19 2 0
48135 19 20 1 0
48136 20 21 1 0
48137 21 22 1 6
48138 8 3 1 0
48139 21 13 1 0
48140 19 14 1 0
48141 M END
48142 $$$$
48143
48144 RDKit 2D
48145
48146 22 24 0 0 0 0 0 0 0 0999 V2000
48147 2.5848 -2.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48148 2.6754 -1.3633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48149 1.4240 -0.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48150 0.0821 -1.2064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48151 -1.1693 -0.3793 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48152 -0.3422 0.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48153 -1.9964 -1.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48154 -2.4207 0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48155 -2.3301 1.9451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48156 -3.5814 2.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48157 -4.9234 2.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48158 -5.0140 0.6047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48159 -3.7626 -0.2224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48160 -3.8532 -1.7196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48161 -3.9438 -3.2169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48162 1.5146 0.9611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48163 3.0696 1.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48164 2.5946 -0.2181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48165 4.0174 -0.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48166 4.4924 0.7297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48167 4.9674 2.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48168 5.9152 0.2546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48169 2 1 1 1
48170 2 3 1 0
48171 3 4 1 6
48172 4 5 1 0
48173 5 6 2 0
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48175 5 8 1 0
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48177 9 10 1 0
48178 10 11 2 0
48179 11 12 1 0
48180 12 13 2 0
48181 13 14 1 0
48182 14 15 3 0
48183 3 16 1 0
48184 17 16 1 1
48185 17 18 1 0
48186 19 18 1 6
48187 19 20 1 0
48188 20 21 1 0
48189 20 22 1 0
48190 19 2 1 0
48191 13 8 1 0
48192 20 17 1 0
48193 M END
48194 $$$$
48195
48196 RDKit 2D
48197
48198 18 19 0 0 0 0 0 0 0 0999 V2000
48199 -0.2352 -3.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48200 -1.1777 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48201 -2.1202 -0.8226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48202 -3.6021 -1.0554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48203 -4.5446 0.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48204 -4.0053 1.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48205 -2.5234 1.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48206 -1.5809 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48207 -0.0991 0.8099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48208 -0.3319 2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48209 0.1337 -0.6719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48210 1.3827 1.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48211 2.3252 -0.1242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48212 3.6381 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48213 3.6662 2.1011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48214 4.9229 -0.1728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48215 2.8118 -1.5431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48216 1.3397 -1.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48217 1 2 3 0
48218 2 3 1 0
48219 3 4 2 0
48220 4 5 1 0
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48224 8 9 1 0
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48227 9 12 1 0
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48229 13 14 1 0
48230 14 15 2 0
48231 14 16 1 0
48232 13 17 1 0
48233 17 18 1 0
48234 8 3 1 0
48235 18 13 1 0
48236 M END
48237 $$$$
48238
48239 RDKit 2D
48240
48241 23 24 0 0 0 0 0 0 0 0999 V2000
48242 6.2249 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48243 4.7690 -0.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48244 5.3775 -2.0066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48245 3.5244 -1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48246 2.1771 -0.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48247 2.0743 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48248 0.7269 1.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48249 0.0677 -0.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48250 1.3861 2.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48251 -0.6205 2.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48252 -1.8651 1.1640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48253 -1.0278 -0.0806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48254 -2.7024 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48255 -3.1097 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48256 -4.4571 0.9859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48257 -5.7016 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48258 -5.5988 -1.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48259 -4.2515 -2.0070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48260 -3.0069 -1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48261 -1.6595 -1.8289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48262 -0.3121 -2.4882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48263 3.3188 1.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48264 4.6662 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48265 1 2 1 0
48266 2 3 1 0
48267 2 4 1 0
48268 4 5 1 0
48269 5 6 1 0
48270 6 7 1 0
48271 7 8 1 0
48272 7 9 1 0
48273 7 10 1 0
48274 10 11 1 0
48275 11 12 2 0
48276 11 13 2 0
48277 11 14 1 0
48278 14 15 2 0
48279 15 16 1 0
48280 16 17 2 0
48281 17 18 1 0
48282 18 19 2 0
48283 19 20 1 0
48284 20 21 3 0
48285 6 22 1 0
48286 22 23 1 0
48287 23 2 1 0
48288 19 14 1 0
48289 M END
48290 $$$$
48291
48292 RDKit 2D
48293
48294 23 24 0 0 0 0 0 0 0 0999 V2000
48295 0.3801 0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48296 -0.8398 -0.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48297 0.2315 -1.3367 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48298 1.6764 -0.9338 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48299 2.0793 -2.3787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48300 1.2735 0.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48301 3.1213 -0.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48302 4.1926 -1.5808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48303 5.6375 -1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48304 6.0111 0.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48305 4.9397 1.3247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48306 3.4948 0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48307 2.4235 1.9717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48308 1.3521 3.0215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48309 -1.6877 -1.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48310 -3.1832 -1.4087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48311 -3.8309 -0.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48312 -5.3264 0.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48313 -5.4420 -1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48314 -5.2109 1.5554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48315 -6.8220 0.1755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48316 -2.9830 1.1817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48317 -1.4875 1.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48318 1 2 1 0
48319 2 3 1 0
48320 3 4 1 0
48321 4 5 2 0
48322 4 6 2 0
48323 4 7 1 0
48324 7 8 2 0
48325 8 9 1 0
48326 9 10 2 0
48327 10 11 1 0
48328 11 12 2 0
48329 12 13 1 0
48330 13 14 3 0
48331 2 15 1 0
48332 15 16 1 0
48333 16 17 1 0
48334 17 18 1 0
48335 18 19 1 0
48336 18 20 1 0
48337 18 21 1 0
48338 17 22 1 0
48339 22 23 1 0
48340 23 2 1 0
48341 12 7 1 0
48342 M END
48343 $$$$
48344
48345 RDKit 2D
48346
48347 19 20 0 0 0 0 0 0 0 0999 V2000
48348 -0.6582 -3.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48349 -1.5676 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48350 -2.4770 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48351 -3.9648 -1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48352 -4.8741 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48353 -4.2958 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48354 -2.8080 1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48355 -1.8986 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48356 -0.4108 0.6890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48357 -0.6019 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48358 -0.2197 -0.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48359 1.0770 0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48360 1.9863 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48361 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48362 4.3822 -0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48363 2.9881 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48364 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48365 4.0886 -0.5963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48366 2.8957 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48367 1 2 3 0
48368 2 3 1 0
48369 3 4 2 0
48370 4 5 1 0
48371 5 6 2 0
48372 6 7 1 0
48373 7 8 2 0
48374 8 9 1 0
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48376 9 11 2 0
48377 9 12 1 0
48378 12 13 1 0
48379 13 14 1 0
48380 14 15 2 0
48381 14 16 1 0
48382 13 17 1 0
48383 17 18 1 0
48384 18 19 1 0
48385 8 3 1 0
48386 19 13 1 0
48387 M END
48388 $$$$
48389
48390 RDKit 2D
48391
48392 20 21 0 0 0 0 0 0 0 0999 V2000
48393 -0.6525 -3.0862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48394 -1.6847 -1.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48395 -2.7170 -0.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48396 -4.1756 -1.2594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48397 -5.2079 -0.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48398 -4.7816 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48399 -3.3229 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48400 -2.2906 0.5285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48401 -0.8320 0.8784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48402 -1.1818 2.3370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48403 -0.4822 -0.5803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48404 0.6266 1.2282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48405 1.6589 0.1399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48406 1.2325 -1.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48407 3.1175 0.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48408 2.6172 1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48409 4.4716 1.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48410 5.5038 0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48411 4.7878 -1.2712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48412 3.3130 -0.9975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48413 1 2 3 0
48414 2 3 1 0
48415 3 4 2 0
48416 4 5 1 0
48417 5 6 2 0
48418 6 7 1 0
48419 7 8 2 0
48420 8 9 1 0
48421 9 10 2 0
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48423 9 12 1 0
48424 12 13 1 0
48425 13 14 2 0
48426 13 15 1 0
48427 15 16 1 0
48428 15 17 1 0
48429 17 18 1 0
48430 18 19 1 0
48431 19 20 1 0
48432 8 3 1 0
48433 20 15 1 0
48434 M END
48435 $$$$
48436
48437 RDKit 2D
48438
48439 20 21 0 0 0 0 0 0 0 0999 V2000
48440 -0.2568 -3.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48441 -1.2627 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48442 -2.2687 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48443 -3.7353 -1.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48444 -4.7413 -0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48445 -4.2806 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48446 -2.8140 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48447 -1.8081 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48448 -0.3415 0.9291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48449 -0.6564 2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48450 -0.0267 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48451 1.1251 1.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48452 2.1310 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48453 3.1325 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48454 2.6660 2.6737 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48455 4.6003 0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48456 3.3464 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48457 2.8857 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48458 1.3857 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48459 0.9193 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48460 1 2 3 0
48461 2 3 1 0
48462 3 4 2 0
48463 4 5 1 0
48464 5 6 2 0
48465 6 7 1 0
48466 7 8 2 0
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48470 9 12 1 0
48471 12 13 1 0
48472 13 14 1 0
48473 14 15 1 0
48474 14 16 2 0
48475 13 17 1 0
48476 17 18 1 0
48477 18 19 1 0
48478 19 20 1 0
48479 8 3 1 0
48480 20 13 1 0
48481 M END
48482 $$$$
48483
48484 RDKit 2D
48485
48486 20 21 0 0 0 0 0 0 0 0999 V2000
48487 -0.2568 -3.0386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48488 -1.2627 -1.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48489 -2.2687 -0.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48490 -3.7353 -1.1281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48491 -4.7413 -0.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48492 -4.2806 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48493 -2.8140 1.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48494 -1.8081 0.6142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48495 -0.3415 0.9291 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48496 -0.6564 2.3957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48497 -0.0267 -0.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48498 1.1251 1.2439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48499 2.1310 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48500 3.1325 1.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48501 4.6003 0.9391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48502 2.6660 2.6737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48503 3.3464 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48504 2.8857 -2.1755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48505 1.3857 -2.1785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48506 0.9193 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48507 1 2 3 0
48508 2 3 1 0
48509 3 4 2 0
48510 4 5 1 0
48511 5 6 2 0
48512 6 7 1 0
48513 7 8 2 0
48514 8 9 1 0
48515 9 10 2 0
48516 9 11 2 0
48517 9 12 1 0
48518 12 13 1 0
48519 13 14 1 0
48520 14 15 2 0
48521 14 16 1 0
48522 13 17 1 0
48523 17 18 1 0
48524 18 19 1 0
48525 19 20 1 0
48526 8 3 1 0
48527 20 13 1 0
48528 M END
48529 $$$$
48530
48531 RDKit 2D
48532
48533 19 20 0 0 0 0 0 0 0 0999 V2000
48534 0.0406 -2.9299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48535 -1.0348 -1.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48536 -2.1103 -0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48537 -3.5536 -1.2472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48538 -4.6291 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48539 -4.2613 1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48540 -2.8180 1.6612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48541 -1.7425 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48542 -0.2992 1.0242 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48543 -0.7078 2.4674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48544 0.1093 -0.4191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48545 1.1440 1.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48546 2.2195 0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48547 1.0672 -0.5732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48548 1.3227 -2.0513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48549 3.0541 -0.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48550 4.4974 -0.4507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48551 4.5548 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48552 3.1470 1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48553 1 2 3 0
48554 2 3 1 0
48555 3 4 2 0
48556 4 5 1 0
48557 5 6 2 0
48558 6 7 1 0
48559 7 8 2 0
48560 8 9 1 0
48561 9 10 2 0
48562 9 11 2 0
48563 9 12 1 0
48564 12 13 1 0
48565 13 14 1 0
48566 14 15 1 0
48567 13 16 1 0
48568 16 17 1 0
48569 17 18 1 0
48570 18 19 1 0
48571 8 3 1 0
48572 19 13 1 0
48573 M END
48574 $$$$
48575
48576 RDKit 2D
48577
48578 20 21 0 0 0 0 0 0 0 0999 V2000
48579 0.4118 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48580 -0.8277 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48581 -2.0671 -0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48582 -1.0199 -1.3691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48583 0.4338 -0.9991 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48584 0.8037 -2.4528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48585 0.0638 0.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48586 1.8874 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48587 2.9347 -1.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48588 4.3883 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48589 4.7947 0.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48590 3.7475 1.1847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48591 2.2938 0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48592 1.2466 1.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48593 0.1994 2.9626 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48594 -2.9429 -1.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48595 -4.4354 -1.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48596 -5.0522 0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48597 -4.1764 1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48598 -2.6839 1.0722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48599 1 2 3 0
48600 2 3 1 0
48601 3 4 1 0
48602 4 5 1 0
48603 5 6 2 0
48604 5 7 2 0
48605 5 8 1 0
48606 8 9 2 0
48607 9 10 1 0
48608 10 11 2 0
48609 11 12 1 0
48610 12 13 2 0
48611 13 14 1 0
48612 14 15 3 0
48613 3 16 1 0
48614 16 17 1 0
48615 17 18 1 0
48616 18 19 1 0
48617 19 20 1 0
48618 20 3 1 0
48619 13 8 1 0
48620 M END
48621 $$$$
48622
48623 RDKit 2D
48624
48625 21 22 0 0 0 0 0 0 0 0999 V2000
48626 -0.1911 -2.9488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48627 -1.2586 -1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48628 -2.3261 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48629 -3.7724 -1.2388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48630 -4.8399 -0.1851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48631 -4.4611 1.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48632 -3.0147 1.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48633 -1.9472 0.6101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48634 -0.5009 1.0077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48635 -0.8985 2.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48636 -0.1033 -0.4386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48637 0.9454 1.4053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48638 2.0129 0.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48639 2.8653 1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48640 2.2226 2.9411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48641 4.3605 1.4647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48642 0.7898 -0.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48643 0.9302 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48644 2.2937 -2.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48645 3.5169 -1.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48646 3.3765 -0.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48647 1 2 3 0
48648 2 3 1 0
48649 3 4 2 0
48650 4 5 1 0
48651 5 6 2 0
48652 6 7 1 0
48653 7 8 2 0
48654 8 9 1 0
48655 9 10 2 0
48656 9 11 2 0
48657 9 12 1 0
48658 12 13 1 0
48659 13 14 1 0
48660 14 15 2 0
48661 14 16 1 0
48662 13 17 1 0
48663 17 18 1 0
48664 18 19 1 0
48665 19 20 1 0
48666 20 21 1 0
48667 8 3 1 0
48668 21 13 1 0
48669 M END
48670 $$$$
48671
48672 RDKit 2D
48673
48674 20 21 0 0 0 0 0 0 0 0999 V2000
48675 -0.2078 -2.9348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48676 -1.2765 -1.8822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48677 -2.3452 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48678 -3.7911 -1.2289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48679 -4.8597 -0.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48680 -4.4825 1.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48681 -3.0366 1.6747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48682 -1.9679 0.6221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48683 -0.5220 1.0213 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48684 -0.9212 2.4673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48685 -0.1228 -0.4246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48686 0.9239 1.4206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48687 1.9925 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48688 0.7704 -0.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48689 0.9124 -1.9949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48690 2.8436 1.6032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48691 4.3388 1.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48692 4.9830 0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48693 4.1320 -1.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48694 2.6368 -0.9866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48695 1 2 3 0
48696 2 3 1 0
48697 3 4 2 0
48698 4 5 1 0
48699 5 6 2 0
48700 6 7 1 0
48701 7 8 2 0
48702 8 9 1 0
48703 9 10 2 0
48704 9 11 2 0
48705 9 12 1 0
48706 12 13 1 0
48707 13 14 1 0
48708 14 15 1 0
48709 13 16 1 0
48710 16 17 1 0
48711 17 18 1 0
48712 18 19 1 0
48713 19 20 1 0
48714 8 3 1 0
48715 20 13 1 0
48716 M END
48717 $$$$
48718
48719 RDKit 2D
48720
48721 19 20 0 0 0 0 0 0 0 0999 V2000
48722 -0.6582 -3.2719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48723 -1.5676 -2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48724 -2.4770 -0.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48725 -3.9648 -1.0773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48726 -4.8741 0.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48727 -4.2958 1.4996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48728 -2.8080 1.6908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48729 -1.8986 0.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48730 -0.4108 0.6890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48731 -0.6019 2.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48732 -0.2197 -0.7988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48733 1.0770 0.8801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48734 1.9863 -0.3128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48735 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48736 4.3822 -0.2995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48737 2.9881 2.0844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48738 3.1792 0.5966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48739 4.0886 -0.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48740 2.8957 -1.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48741 1 2 3 0
48742 2 3 1 0
48743 3 4 2 0
48744 4 5 1 0
48745 5 6 2 0
48746 6 7 1 0
48747 7 8 2 0
48748 8 9 1 0
48749 9 10 2 0
48750 9 11 2 0
48751 9 12 1 0
48752 12 13 1 0
48753 13 14 1 0
48754 14 15 2 0
48755 14 16 1 0
48756 13 17 1 0
48757 17 18 1 0
48758 18 19 1 0
48759 8 3 1 0
48760 19 13 1 0
48761 M END
48762 $$$$
48763
48764 RDKit 2D
48765
48766 17 18 0 0 0 0 0 0 0 0999 V2000
48767 -3.1552 -0.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48768 -2.4528 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48769 -1.4448 -1.1477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48770 0.0212 -0.8301 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48771 0.3388 -2.2961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48772 -0.2964 0.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48773 1.4872 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48774 2.4952 -1.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48775 3.9612 -1.3057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48776 4.4192 0.1227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48777 3.4111 1.2334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48778 1.9452 0.9158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48779 0.9371 2.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48780 -0.0709 3.1374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48781 -3.5636 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48782 -4.5717 0.0658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48783 -3.4609 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48784 1 2 1 0
48785 2 3 1 0
48786 3 4 1 0
48787 4 5 2 0
48788 4 6 2 0
48789 4 7 1 0
48790 7 8 2 0
48791 8 9 1 0
48792 9 10 2 0
48793 10 11 1 0
48794 11 12 2 0
48795 12 13 1 0
48796 13 14 3 0
48797 2 15 1 0
48798 15 16 1 0
48799 16 17 1 0
48800 17 2 1 0
48801 12 7 1 0
48802 M END
48803 $$$$
48804
48805 RDKit 2D
48806
48807 22 24 0 0 0 0 0 0 0 0999 V2000
48808 0.1939 2.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48809 1.3123 1.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48810 2.4308 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48811 3.8556 1.3724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48812 4.9741 0.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48813 4.6677 -1.0955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48814 3.2429 -1.5643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48815 2.1244 -0.5648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48816 0.6996 -1.0337 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48817 0.2307 0.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48818 1.1684 -2.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48819 -0.7253 -1.5025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48820 -1.8438 -0.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48821 -2.7209 -1.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48822 -4.2132 -1.5686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48823 -2.1057 -3.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48824 -0.7328 0.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48825 -1.3480 1.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48826 -2.6498 2.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48827 -3.7608 1.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48828 -3.1456 0.2422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48829 -1.6544 0.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48830 1 2 3 0
48831 2 3 1 0
48832 3 4 2 0
48833 4 5 1 0
48834 5 6 2 0
48835 6 7 1 0
48836 7 8 2 0
48837 8 9 1 0
48838 9 10 2 0
48839 9 11 2 0
48840 9 12 1 0
48841 12 13 1 0
48842 13 14 1 0
48843 14 15 2 0
48844 14 16 1 0
48845 13 17 1 0
48846 18 17 1 1
48847 18 19 1 0
48848 19 20 1 0
48849 21 20 1 1
48850 21 22 1 0
48851 8 3 1 0
48852 21 13 1 0
48853 22 18 1 0
48854 M END
48855 $$$$
48856
48857 RDKit 2D
48858
48859 21 22 0 0 0 0 0 0 0 0999 V2000
48860 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48861 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48862 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48863 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48864 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48865 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48866 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48867 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48868 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48869 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48870 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48871 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48872 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48873 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48874 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48875 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48876 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48877 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48878 4.9291 1.3074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48879 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48880 2.5597 2.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48881 1 2 3 0
48882 2 3 1 0
48883 3 4 2 0
48884 4 5 1 0
48885 5 6 2 0
48886 6 7 1 0
48887 7 8 2 0
48888 8 9 1 0
48889 9 10 2 0
48890 9 11 2 0
48891 9 12 1 0
48892 12 13 1 0
48893 13 14 2 0
48894 13 15 1 0
48895 15 16 2 0
48896 16 17 1 0
48897 17 18 2 0
48898 18 19 1 0
48899 19 20 2 0
48900 20 21 1 0
48901 8 3 1 0
48902 20 15 1 0
48903 M END
48904 $$$$
48905
48906 RDKit 2D
48907
48908 21 22 0 0 0 0 0 0 0 0999 V2000
48909 -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48910 -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48911 -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48912 -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48913 -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48914 -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48915 -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48916 -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48917 -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48918 -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48919 -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48920 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48921 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48922 1.1099 -1.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48923 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48924 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48925 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48926 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48927 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48928 5.1215 1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48929 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48930 1 2 3 0
48931 2 3 1 0
48932 3 4 2 0
48933 4 5 1 0
48934 5 6 2 0
48935 6 7 1 0
48936 7 8 2 0
48937 8 9 1 0
48938 9 10 2 0
48939 9 11 2 0
48940 9 12 1 0
48941 12 13 1 0
48942 13 14 2 0
48943 14 15 1 0
48944 15 16 2 0
48945 16 17 1 0
48946 17 18 2 0
48947 18 19 1 0
48948 19 20 1 0
48949 19 21 2 0
48950 8 3 1 0
48951 18 13 1 0
48952 M END
48953 $$$$
48954
48955 RDKit 2D
48956
48957 21 22 0 0 0 0 0 0 0 0999 V2000
48958 -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48959 -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48960 -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48961 -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48962 -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48963 -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48964 -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48965 -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48966 -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
48967 -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48968 -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48969 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48970 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48971 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
48972 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48973 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48974 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48975 5.6626 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48976 4.8344 1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48977 5.5035 2.4448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
48978 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
48979 1 2 3 0
48980 2 3 1 0
48981 3 4 2 0
48982 4 5 1 0
48983 5 6 2 0
48984 6 7 1 0
48985 7 8 2 0
48986 8 9 1 0
48987 9 10 2 0
48988 9 11 2 0
48989 9 12 1 0
48990 12 13 1 0
48991 13 14 2 0
48992 13 15 1 0
48993 15 16 2 0
48994 16 17 1 0
48995 17 18 2 0
48996 18 19 1 0
48997 19 20 1 0
48998 19 21 2 0
48999 8 3 1 0
49000 21 15 1 0
49001 M END
49002 $$$$
49003
49004 RDKit 2D
49005
49006 21 22 0 0 0 0 0 0 0 0999 V2000
49007 -0.7955 -2.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49008 -1.9111 -1.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49009 -3.0266 -0.8560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49010 -4.4528 -1.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49011 -5.5683 -0.3178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49012 -5.2576 1.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49013 -3.8314 1.6143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49014 -2.7159 0.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49015 -1.2897 1.0762 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49016 -1.7544 2.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49017 -0.8250 -0.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49018 0.1365 1.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49019 1.2521 0.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49020 0.9414 -0.9294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49021 2.0569 -1.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49022 3.4831 -1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49023 3.7938 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49024 5.2200 0.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49025 6.3355 -0.5382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49026 5.5307 1.9321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49027 2.6783 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49028 1 2 3 0
49029 2 3 1 0
49030 3 4 2 0
49031 4 5 1 0
49032 5 6 2 0
49033 6 7 1 0
49034 7 8 2 0
49035 8 9 1 0
49036 9 10 2 0
49037 9 11 2 0
49038 9 12 1 0
49039 12 13 1 0
49040 13 14 2 0
49041 14 15 1 0
49042 15 16 2 0
49043 16 17 1 0
49044 17 18 1 0
49045 18 19 1 0
49046 18 20 2 0
49047 17 21 2 0
49048 8 3 1 0
49049 21 13 1 0
49050 M END
49051 $$$$
49052
49053 RDKit 2D
49054
49055 21 22 0 0 0 0 0 0 0 0999 V2000
49056 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49057 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49058 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49059 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49060 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49061 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49062 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49063 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49064 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49065 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49066 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49067 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49068 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49069 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49070 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49071 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49072 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49073 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49074 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49075 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49076 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49077 1 2 3 0
49078 2 3 1 0
49079 3 4 2 0
49080 4 5 1 0
49081 5 6 2 0
49082 6 7 1 0
49083 7 8 2 0
49084 8 9 1 0
49085 9 10 2 0
49086 9 11 2 0
49087 9 12 1 0
49088 12 13 1 0
49089 13 14 2 0
49090 13 15 1 0
49091 15 16 2 0
49092 16 17 1 0
49093 17 18 2 0
49094 18 19 1 0
49095 18 20 1 0
49096 20 21 2 0
49097 8 3 1 0
49098 21 15 1 0
49099 M END
49100 $$$$
49101
49102 RDKit 2D
49103
49104 21 22 0 0 0 0 0 0 0 0999 V2000
49105 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49106 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49107 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49108 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49109 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49110 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49111 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49112 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49113 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49114 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49115 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49116 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49117 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49118 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49119 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49120 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49121 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49122 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49123 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49124 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49125 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49126 1 2 3 0
49127 2 3 1 0
49128 3 4 2 0
49129 4 5 1 0
49130 5 6 2 0
49131 6 7 1 0
49132 7 8 2 0
49133 8 9 1 0
49134 9 10 2 0
49135 9 11 2 0
49136 9 12 1 0
49137 12 13 1 0
49138 13 14 2 0
49139 14 15 1 0
49140 15 16 2 0
49141 16 17 1 0
49142 17 18 1 0
49143 17 19 2 0
49144 16 20 1 0
49145 20 21 2 0
49146 8 3 1 0
49147 21 13 1 0
49148 M END
49149 $$$$
49150
49151 RDKit 2D
49152
49153 21 22 0 0 0 0 0 0 0 0999 V2000
49154 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49155 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49156 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49157 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49158 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49159 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49160 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49161 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49162 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49163 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49164 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49165 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49166 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49167 0.5131 -1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49168 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49169 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49170 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49171 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49172 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49173 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49174 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49175 1 2 3 0
49176 2 3 1 0
49177 3 4 2 0
49178 4 5 1 0
49179 5 6 2 0
49180 6 7 1 0
49181 7 8 2 0
49182 8 9 1 0
49183 9 10 2 0
49184 9 11 2 0
49185 9 12 1 0
49186 12 13 1 0
49187 13 14 2 0
49188 13 15 1 0
49189 15 16 2 0
49190 16 17 1 0
49191 17 18 2 0
49192 18 19 1 0
49193 18 20 1 0
49194 20 21 2 0
49195 8 3 1 0
49196 21 15 1 0
49197 M END
49198 $$$$
49199
49200 RDKit 2D
49201
49202 21 22 0 0 0 0 0 0 0 0999 V2000
49203 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49204 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49205 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49206 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49207 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49208 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49209 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49210 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49211 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49212 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49213 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49214 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49215 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49216 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49217 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49218 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49219 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49220 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49221 6.3123 0.1112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49222 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49223 2.3044 2.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49224 1 2 3 0
49225 2 3 1 0
49226 3 4 2 0
49227 4 5 1 0
49228 5 6 2 0
49229 6 7 1 0
49230 7 8 2 0
49231 8 9 1 0
49232 9 10 2 0
49233 9 11 2 0
49234 9 12 1 0
49235 12 13 1 0
49236 13 14 2 0
49237 14 15 1 0
49238 15 16 2 0
49239 16 17 1 0
49240 17 18 1 0
49241 17 19 2 0
49242 16 20 1 0
49243 20 21 2 0
49244 8 3 1 0
49245 21 13 1 0
49246 M END
49247 $$$$
49248
49249 RDKit 2D
49250
49251 21 22 0 0 0 0 0 0 0 0999 V2000
49252 -1.3940 -3.2499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49253 -2.2710 -2.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49254 -3.1481 -0.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49255 -4.6404 -0.9673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49256 -5.5175 0.2496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49257 -4.9022 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49258 -3.4098 1.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49259 -2.5328 0.5518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49260 -1.0404 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49261 -1.1915 2.1953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49262 -0.8893 -0.7894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49263 0.4520 0.8540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49264 1.3290 -0.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49265 0.7137 -1.7308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49266 2.8214 -0.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49267 3.6985 -1.4286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49268 5.1908 -1.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49269 5.8061 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49270 4.9291 1.3074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49271 3.4367 1.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49272 2.5597 2.3732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49273 1 2 3 0
49274 2 3 1 0
49275 3 4 2 0
49276 4 5 1 0
49277 5 6 2 0
49278 6 7 1 0
49279 7 8 2 0
49280 8 9 1 0
49281 9 10 2 0
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49283 9 12 1 0
49284 12 13 1 0
49285 13 14 2 0
49286 13 15 1 0
49287 15 16 2 0
49288 16 17 1 0
49289 17 18 2 0
49290 18 19 1 0
49291 19 20 2 0
49292 20 21 1 0
49293 8 3 1 0
49294 20 15 1 0
49295 M END
49296 $$$$
49297
49298 RDKit 2D
49299
49300 21 22 0 0 0 0 0 0 0 0999 V2000
49301 -0.8959 -3.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49302 -1.8493 -1.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49303 -2.8026 -0.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49304 -4.2822 -1.0273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49305 -5.2356 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49306 -4.7094 1.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49307 -3.2298 1.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49308 -2.2764 0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49309 -0.7968 0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49310 -1.0435 2.3502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49311 -0.5502 -0.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49312 0.6827 1.1172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49313 1.6361 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49314 1.1099 -1.4455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49315 2.0633 -2.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49316 3.5429 -2.3569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49317 4.0691 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49318 3.1157 0.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49319 3.6419 1.6104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49320 5.1215 1.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49321 2.6885 2.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49322 1 2 3 0
49323 2 3 1 0
49324 3 4 2 0
49325 4 5 1 0
49326 5 6 2 0
49327 6 7 1 0
49328 7 8 2 0
49329 8 9 1 0
49330 9 10 2 0
49331 9 11 2 0
49332 9 12 1 0
49333 12 13 1 0
49334 13 14 2 0
49335 14 15 1 0
49336 15 16 2 0
49337 16 17 1 0
49338 17 18 2 0
49339 18 19 1 0
49340 19 20 1 0
49341 19 21 2 0
49342 8 3 1 0
49343 18 13 1 0
49344 M END
49345 $$$$
49346
49347 RDKit 2D
49348
49349 19 20 0 0 0 0 0 0 0 0999 V2000
49350 0.4815 -2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49351 -0.7977 -1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49352 -2.0769 -0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49353 -3.3949 -1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49354 -4.6741 -0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49355 -4.6354 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49356 -3.3174 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49357 -2.0382 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49358 -0.7202 1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49359 -1.4364 2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49360 -0.0040 -0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49361 0.5978 1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49362 1.8770 1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49363 1.8382 -0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49364 3.1175 -1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49365 3.0787 -2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49366 4.4355 -0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49367 4.4742 1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49368 3.1950 1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49369 1 2 3 0
49370 2 3 1 0
49371 3 4 2 0
49372 4 5 1 0
49373 5 6 2 0
49374 6 7 1 0
49375 7 8 2 0
49376 8 9 1 0
49377 9 10 2 0
49378 9 11 2 0
49379 9 12 1 0
49380 12 13 1 0
49381 13 14 2 0
49382 14 15 1 0
49383 15 16 2 0
49384 15 17 1 0
49385 17 18 1 0
49386 18 19 1 0
49387 8 3 1 0
49388 19 13 1 0
49389 M END
49390 $$$$
49391
49392 RDKit 2D
49393
49394 23 25 0 0 0 0 0 0 0 0999 V2000
49395 -4.2140 -3.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49396 -4.1508 -1.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49397 -4.0877 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49398 -5.3540 0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49399 -5.2908 1.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49400 -3.9613 2.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49401 -2.6950 1.7781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49402 -2.7582 0.2795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49403 -1.4919 -0.5246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49404 -0.6878 0.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49405 -2.2959 -1.7909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49406 -0.2256 -1.3286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49407 1.1039 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49408 2.3702 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49409 3.6996 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49410 4.9659 -1.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49411 6.2954 -0.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49412 6.3586 0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49413 5.0923 1.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49414 3.7628 0.7552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49415 2.4965 1.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49416 1.1671 0.8647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49417 -0.0992 1.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49418 1 2 3 0
49419 2 3 1 0
49420 3 4 2 0
49421 4 5 1 0
49422 5 6 2 0
49423 6 7 1 0
49424 7 8 2 0
49425 8 9 1 0
49426 9 10 2 0
49427 9 11 2 0
49428 9 12 1 0
49429 12 13 1 0
49430 13 14 2 0
49431 14 15 1 0
49432 15 16 2 0
49433 16 17 1 0
49434 17 18 2 0
49435 18 19 1 0
49436 19 20 2 0
49437 20 21 1 0
49438 21 22 1 0
49439 22 23 2 0
49440 8 3 1 0
49441 22 13 1 0
49442 20 15 1 0
49443 M END
49444 $$$$
49445
49446 RDKit 2D
49447
49448 23 25 0 0 0 0 0 0 0 0999 V2000
49449 0.2927 -1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49450 -1.1880 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49451 -2.6687 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49452 -3.6166 -2.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49453 -5.0973 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49454 -5.6302 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49455 -4.6824 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49456 -3.2016 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49457 -2.2538 1.2577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49458 -3.4164 2.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49459 -1.0912 0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49460 -1.3059 2.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49461 0.1748 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49462 1.2390 3.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49463 2.5732 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49464 2.3337 1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49465 3.3908 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49466 2.9977 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49467 4.0549 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49468 5.5050 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49469 5.8981 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49470 4.8410 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49471 0.8513 0.8419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49472 1 2 3 0
49473 2 3 1 0
49474 3 4 2 0
49475 4 5 1 0
49476 5 6 2 0
49477 6 7 1 0
49478 7 8 2 0
49479 8 9 1 0
49480 9 10 2 0
49481 9 11 2 0
49482 9 12 1 0
49483 12 13 1 0
49484 13 14 2 0
49485 14 15 1 0
49486 15 16 1 0
49487 16 17 1 0
49488 17 18 2 0
49489 18 19 1 0
49490 19 20 2 0
49491 20 21 1 0
49492 21 22 2 0
49493 16 23 1 0
49494 8 3 1 0
49495 23 13 1 0
49496 22 17 1 0
49497 M END
49498 $$$$
49499
49500 RDKit 2D
49501
49502 19 20 0 0 0 0 0 0 0 0999 V2000
49503 -3.6912 -2.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49504 -3.4042 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49505 -4.5357 -0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49506 -4.2487 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49507 -2.8301 1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49508 -1.6986 0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49509 -1.9856 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49510 -0.8541 -1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49511 0.5645 -1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49512 0.0769 0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49513 1.0520 -2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49514 1.9830 -0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49515 3.1145 -1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49516 4.5331 -1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49517 4.8201 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49518 3.6886 1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49519 2.2700 0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49520 1.1385 1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49521 0.0070 2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49522 1 2 1 0
49523 2 3 1 0
49524 3 4 1 0
49525 4 5 1 0
49526 5 6 1 0
49527 6 7 1 0
49528 7 8 1 0
49529 8 9 1 0
49530 9 10 2 0
49531 9 11 2 0
49532 9 12 1 0
49533 12 13 2 0
49534 13 14 1 0
49535 14 15 2 0
49536 15 16 1 0
49537 16 17 2 0
49538 17 18 1 0
49539 18 19 3 0
49540 7 2 1 0
49541 17 12 1 0
49542 M END
49543 $$$$
49544
49545 RDKit 2D
49546
49547 19 20 0 0 0 0 0 0 0 0999 V2000
49548 -0.0070 -2.8942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49549 -1.1385 -1.9095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49550 -2.2700 -0.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49551 -3.6886 -1.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49552 -4.8201 -0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49553 -4.5331 1.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49554 -3.1145 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49555 -1.9830 0.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49556 -0.5645 1.0350 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49557 -1.0520 2.4536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49558 -0.0769 -0.3835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49559 0.8541 1.5226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49560 1.9856 0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49561 1.6986 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49562 2.8301 -1.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49563 4.2487 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49564 4.5357 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49565 3.4042 1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49566 3.6912 2.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49567 1 2 3 0
49568 2 3 1 0
49569 3 4 2 0
49570 4 5 1 0
49571 5 6 2 0
49572 6 7 1 0
49573 7 8 2 0
49574 8 9 1 0
49575 9 10 2 0
49576 9 11 2 0
49577 9 12 1 0
49578 12 13 1 0
49579 13 14 1 0
49580 14 15 1 0
49581 15 16 1 0
49582 16 17 1 0
49583 17 18 1 0
49584 18 19 1 0
49585 8 3 1 0
49586 18 13 1 0
49587 M END
49588 $$$$
49589
49590 RDKit 2D
49591
49592 23 24 0 0 0 0 0 0 0 0999 V2000
49593 -3.4539 -2.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49594 -4.1106 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49595 -5.3247 -2.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49596 -5.1889 -0.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49597 -4.8251 1.1491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49598 -5.9034 2.1918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49599 -3.3829 1.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49600 -2.3046 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49601 -1.4650 1.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49602 -0.9347 -0.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49603 0.2795 0.7888 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49604 1.6494 0.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49605 1.0383 -1.1922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49606 2.2604 1.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49607 3.0193 -0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49608 3.1751 -1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49609 4.5450 -2.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49610 5.7591 -1.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49611 5.6033 -0.1634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49612 4.2334 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49613 4.0776 1.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49614 3.9218 3.4314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49615 -2.6684 -0.9363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49616 1 2 1 0
49617 2 3 1 0
49618 2 4 1 0
49619 4 5 1 0
49620 5 6 1 0
49621 5 7 1 0
49622 7 8 1 0
49623 8 9 1 0
49624 8 10 1 0
49625 10 11 1 0
49626 11 12 1 0
49627 12 13 2 0
49628 12 14 2 0
49629 12 15 1 0
49630 15 16 2 0
49631 16 17 1 0
49632 17 18 2 0
49633 18 19 1 0
49634 19 20 2 0
49635 20 21 1 0
49636 21 22 3 0
49637 8 23 1 0
49638 23 2 1 0
49639 20 15 1 0
49640 M END
49641 $$$$
49642
49643 RDKit 2D
49644
49645 23 24 0 0 0 0 0 0 0 0999 V2000
49646 5.3107 -1.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49647 3.8117 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49648 4.1269 -2.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49649 2.4222 -1.9131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49650 1.2381 -0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49651 -0.1514 -1.5573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49652 -1.3355 -0.6365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49653 -0.4147 0.5476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49654 -2.2563 -1.8206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49655 -2.5196 0.2843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49656 -2.3142 1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49657 -3.4983 2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49658 -4.8878 2.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49659 -5.0932 0.6400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49660 -3.9091 -0.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49661 -4.1145 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49662 -4.3199 -3.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49663 1.4435 0.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49664 2.8330 1.0587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49665 2.0352 2.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49666 3.9454 2.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49667 3.6302 3.5314 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49668 4.0171 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49669 1 2 1 0
49670 2 3 1 0
49671 2 4 1 0
49672 4 5 1 0
49673 5 6 1 0
49674 6 7 1 0
49675 7 8 2 0
49676 7 9 2 0
49677 7 10 1 0
49678 10 11 2 0
49679 11 12 1 0
49680 12 13 2 0
49681 13 14 1 0
49682 14 15 2 0
49683 15 16 1 0
49684 16 17 3 0
49685 5 18 1 0
49686 18 19 1 0
49687 19 20 1 0
49688 19 21 1 0
49689 21 22 1 0
49690 19 23 1 0
49691 23 2 1 0
49692 15 10 1 0
49693 M END
49694 $$$$
49695
49696 RDKit 2D
49697
49698 15 16 0 0 0 0 0 0 0 0999 V2000
49699 1.0087 -2.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49700 -0.1398 -1.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49701 -1.2884 -0.9536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49702 -2.6982 -1.4659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49703 -3.8468 -0.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49704 -3.5855 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49705 -2.1757 1.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49706 -1.0272 0.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49707 0.3827 1.0358 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49708 -0.1296 2.4456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49709 0.8949 -0.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49710 1.7925 1.5481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49711 2.9410 0.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49712 4.4181 0.3221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49713 3.4533 -0.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49714 1 2 3 0
49715 2 3 1 0
49716 3 4 2 0
49717 4 5 1 0
49718 5 6 2 0
49719 6 7 1 0
49720 7 8 2 0
49721 8 9 1 0
49722 9 10 2 0
49723 9 11 2 0
49724 9 12 1 0
49725 12 13 1 0
49726 13 14 1 0
49727 14 15 1 0
49728 8 3 1 0
49729 15 13 1 0
49730 M END
49731 $$$$
49732
49733 RDKit 2D
49734
49735 19 20 0 0 0 0 0 0 0 0999 V2000
49736 -6.0891 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49737 -4.7211 -0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49738 -4.5697 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49739 -3.2016 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49740 -1.9849 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49741 -0.6168 1.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49742 0.5999 0.4946 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49743 -0.2773 -0.7221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49744 1.4772 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49745 1.8167 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49746 1.6653 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49747 2.8820 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49748 4.2501 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49749 4.4015 -0.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49750 3.1848 0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49751 3.3361 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49752 3.4875 3.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49753 -2.1362 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49754 -3.5043 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49755 1 2 1 0
49756 2 3 1 0
49757 3 4 1 0
49758 4 5 1 0
49759 5 6 1 0
49760 6 7 1 0
49761 7 8 2 0
49762 7 9 2 0
49763 7 10 1 0
49764 10 11 2 0
49765 11 12 1 0
49766 12 13 2 0
49767 13 14 1 0
49768 14 15 2 0
49769 15 16 1 0
49770 16 17 3 0
49771 5 18 1 0
49772 18 19 1 0
49773 19 2 1 0
49774 15 10 1 0
49775 M END
49776 $$$$
49777
49778 RDKit 2D
49779
49780 16 17 0 0 0 0 0 0 0 0999 V2000
49781 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49782 -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49783 -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49784 -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49785 -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49786 -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49787 -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49788 -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49789 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49790 -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49791 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49792 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49793 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49794 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49795 4.3184 -0.6563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49796 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49797 1 2 3 0
49798 2 3 1 0
49799 3 4 2 0
49800 4 5 1 0
49801 5 6 2 0
49802 6 7 1 0
49803 7 8 2 0
49804 8 9 1 0
49805 9 10 2 0
49806 9 11 2 0
49807 9 12 1 0
49808 12 13 1 0
49809 13 14 1 0
49810 14 15 1 0
49811 15 16 1 0
49812 8 3 1 0
49813 16 13 1 0
49814 M END
49815 $$$$
49816
49817 RDKit 2D
49818
49819 17 18 0 0 0 0 0 0 0 0999 V2000
49820 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49821 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49822 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49823 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49824 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49825 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49826 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49827 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49828 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49829 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49830 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49831 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49832 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49833 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49834 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49835 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49836 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49837 1 2 3 0
49838 2 3 1 0
49839 3 4 2 0
49840 4 5 1 0
49841 5 6 2 0
49842 6 7 1 0
49843 7 8 2 0
49844 8 9 1 0
49845 9 10 2 0
49846 9 11 2 0
49847 9 12 1 0
49848 12 13 1 0
49849 13 14 1 0
49850 14 15 1 0
49851 15 16 1 0
49852 16 17 1 0
49853 8 3 1 0
49854 17 13 1 0
49855 M END
49856 $$$$
49857
49858 RDKit 2D
49859
49860 18 19 0 0 0 0 0 0 0 0999 V2000
49861 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49862 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49863 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49864 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49865 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49866 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49867 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49868 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49869 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49870 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49871 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49872 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49873 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49874 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49875 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49876 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49877 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49878 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49879 1 2 3 0
49880 2 3 1 0
49881 3 4 2 0
49882 4 5 1 0
49883 5 6 2 0
49884 6 7 1 0
49885 7 8 2 0
49886 8 9 1 0
49887 9 10 2 0
49888 9 11 2 0
49889 9 12 1 0
49890 12 13 1 0
49891 13 14 1 0
49892 14 15 1 0
49893 15 16 1 0
49894 16 17 1 0
49895 17 18 1 0
49896 8 3 1 0
49897 18 13 1 0
49898 M END
49899 $$$$
49900
49901 RDKit 2D
49902
49903 19 20 0 0 0 0 0 0 0 0999 V2000
49904 3.3057 3.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49905 3.2071 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49906 3.1085 0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49907 4.3554 -0.5217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49908 4.2568 -2.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49909 2.9113 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49910 1.6643 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49911 1.7629 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49912 0.5160 0.4829 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49913 -0.3178 -0.7640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49914 1.3498 1.7298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49915 -0.7309 1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49916 -2.0764 0.6537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49917 -2.0629 -0.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49918 -3.2272 -1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49919 -4.6925 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49920 -5.3555 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49921 -4.7169 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49922 -3.2576 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49923 1 2 3 0
49924 2 3 1 0
49925 3 4 2 0
49926 4 5 1 0
49927 5 6 2 0
49928 6 7 1 0
49929 7 8 2 0
49930 8 9 1 0
49931 9 10 2 0
49932 9 11 2 0
49933 9 12 1 0
49934 12 13 1 0
49935 13 14 1 0
49936 14 15 1 0
49937 15 16 1 0
49938 16 17 1 0
49939 17 18 1 0
49940 18 19 1 0
49941 8 3 1 0
49942 19 13 1 0
49943 M END
49944 $$$$
49945
49946 RDKit 2D
49947
49948 20 21 0 0 0 0 0 0 0 0999 V2000
49949 -3.6393 -3.2767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49950 -3.5094 -1.7823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49951 -3.3796 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49952 -4.6088 0.5717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49953 -4.4789 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49954 -3.1198 2.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49955 -1.8906 1.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49956 -2.0205 0.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49957 -0.7912 -0.5129 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
49958 0.0684 0.7163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49959 -1.6509 -1.7421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
49960 0.4380 -1.3725 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49961 1.7971 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49962 2.9036 -1.7506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49963 4.4021 -1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49964 5.4149 -0.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49965 5.3486 0.9207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49966 4.2421 1.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49967 2.7435 1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49968 1.7308 0.7607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49969 1 2 3 0
49970 2 3 1 0
49971 3 4 2 0
49972 4 5 1 0
49973 5 6 2 0
49974 6 7 1 0
49975 7 8 2 0
49976 8 9 1 0
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49979 9 12 1 0
49980 12 13 1 0
49981 13 14 1 0
49982 14 15 1 0
49983 15 16 1 0
49984 16 17 1 0
49985 17 18 1 0
49986 18 19 1 0
49987 19 20 1 0
49988 8 3 1 0
49989 20 13 1 0
49990 M END
49991 $$$$
49992
49993 RDKit 2D
49994
49995 22 24 0 0 0 0 0 0 0 0999 V2000
49996 -1.2116 -3.0087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
49997 -2.1996 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49998 -3.1875 -0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
49999 -4.6590 -1.0425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50000 -5.6469 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50001 -5.1634 1.5061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50002 -3.6919 1.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50003 -2.7040 0.6687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50004 -1.2326 0.9599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50005 -0.9413 -0.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50006 -1.5238 2.4314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50007 0.2389 1.2511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50008 1.2268 0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50009 0.7433 -1.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50010 1.7313 -2.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50011 3.2027 -2.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50012 3.6862 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50013 5.1577 -0.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50014 5.6412 0.9961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50015 4.6533 2.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50016 3.1818 1.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50017 2.6983 0.4137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50018 1 2 3 0
50019 2 3 1 0
50020 3 4 2 0
50021 4 5 1 0
50022 5 6 2 0
50023 6 7 1 0
50024 7 8 2 0
50025 8 9 1 0
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50027 9 11 2 0
50028 9 12 1 0
50029 12 13 1 0
50030 13 14 1 0
50031 14 15 1 0
50032 15 16 1 0
50033 16 17 1 0
50034 17 18 2 0
50035 18 19 1 0
50036 19 20 2 0
50037 20 21 1 0
50038 21 22 2 0
50039 8 3 1 0
50040 22 13 1 0
50041 22 17 1 0
50042 M END
50043 $$$$
50044
50045 RDKit 2D
50046
50047 23 25 0 0 0 0 0 0 0 0999 V2000
50048 7.5242 -1.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50049 6.7840 -0.0555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50050 5.2840 -0.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50051 4.5243 -1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50052 3.0244 -1.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50053 2.2841 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50054 3.0438 1.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50055 4.5438 1.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50056 2.0485 2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50057 0.6736 1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50058 0.8193 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50059 -0.3029 -0.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50060 -1.7260 -0.2200 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50061 -1.2518 1.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50062 -2.2002 -1.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50063 -3.1491 0.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50064 -3.4500 1.7237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50065 -4.8730 2.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50066 -5.9952 1.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50067 -5.6944 -0.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50068 -4.2713 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50069 -3.9704 -2.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50070 -3.6696 -3.6802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50071 1 2 1 0
50072 2 3 1 0
50073 3 4 2 0
50074 4 5 1 0
50075 5 6 2 0
50076 6 7 1 0
50077 7 8 2 0
50078 7 9 1 0
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50080 10 11 1 0
50081 11 12 1 0
50082 12 13 1 0
50083 13 14 2 0
50084 13 15 2 0
50085 13 16 1 0
50086 16 17 2 0
50087 17 18 1 0
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50089 19 20 1 0
50090 20 21 2 0
50091 21 22 1 0
50092 22 23 3 0
50093 8 3 1 0
50094 21 16 1 0
50095 11 6 1 0
50096 M END
50097 $$$$
50098
50099 RDKit 2D
50100
50101 21 23 0 0 0 0 0 0 0 0999 V2000
50102 -0.9583 -2.9939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50103 -1.9987 -1.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50104 -3.0391 -0.8328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50105 -4.4951 -1.1935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50106 -5.5355 -0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50107 -5.1199 1.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50108 -3.6639 1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50109 -2.6236 0.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50110 -1.1676 0.9692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50111 -0.8068 -0.4868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50112 -1.5283 2.4252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50113 0.2884 1.3299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50114 1.3288 0.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50115 1.0661 -1.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50116 2.3895 -1.9336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50117 3.4701 -0.8932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50118 4.9663 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50119 5.8069 0.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50120 5.1513 1.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50121 3.6551 1.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50122 2.8145 0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50123 1 2 3 0
50124 2 3 1 0
50125 3 4 2 0
50126 4 5 1 0
50127 5 6 2 0
50128 6 7 1 0
50129 7 8 2 0
50130 8 9 1 0
50131 9 10 2 0
50132 9 11 2 0
50133 9 12 1 0
50134 12 13 1 0
50135 13 14 1 0
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50139 17 18 1 0
50140 18 19 2 0
50141 19 20 1 0
50142 20 21 2 0
50143 8 3 1 0
50144 21 13 1 0
50145 21 16 1 0
50146 M END
50147 $$$$
50148
50149 RDKit 2D
50150
50151 18 19 0 0 0 0 0 0 0 0999 V2000
50152 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50153 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50154 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50155 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50156 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50157 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50158 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50159 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50160 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50161 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50162 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50163 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50164 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50165 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50166 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50167 4.5512 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50168 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50169 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50170 1 2 3 0
50171 2 3 1 0
50172 3 4 2 0
50173 4 5 1 0
50174 5 6 2 0
50175 6 7 1 0
50176 7 8 2 0
50177 8 9 1 0
50178 9 10 2 0
50179 9 11 2 0
50180 9 12 1 0
50181 12 13 1 0
50182 13 14 1 0
50183 14 15 1 0
50184 15 16 1 0
50185 16 17 1 0
50186 17 18 1 0
50187 8 3 1 0
50188 18 13 1 0
50189 M END
50190 $$$$
50191
50192 RDKit 2D
50193
50194 21 23 0 0 0 0 0 0 0 0999 V2000
50195 -4.2872 -3.1034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50196 -4.0526 -1.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50197 -3.8179 -0.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50198 -4.9836 0.8037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50199 -4.7490 2.2852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50200 -3.3486 2.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50201 -2.1829 1.8787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50202 -2.4175 0.3972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50203 -1.2518 -0.5468 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50204 -0.3078 0.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50205 -2.1958 -1.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50206 -0.0861 -1.4908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50207 1.3143 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50208 2.5723 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50209 3.7380 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50210 5.2195 -1.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50211 6.1635 0.1048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50212 5.6260 1.5052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50213 4.1444 1.7399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50214 3.2004 0.5742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50215 1.7025 0.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50216 1 2 3 0
50217 2 3 1 0
50218 3 4 2 0
50219 4 5 1 0
50220 5 6 2 0
50221 6 7 1 0
50222 7 8 2 0
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50232 17 18 2 0
50233 18 19 1 0
50234 19 20 2 0
50235 20 21 1 0
50236 8 3 1 0
50237 21 13 1 0
50238 20 15 1 0
50239 M END
50240 $$$$
50241
50242 RDKit 2D
50243
50244 16 17 0 0 0 0 0 0 0 0999 V2000
50245 0.8090 -2.8363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50246 -0.3606 -1.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50247 -1.5302 -0.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50248 -2.9283 -1.5012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50249 -4.0979 -0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50250 -3.8693 0.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50251 -2.4711 1.4638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50252 -1.3016 0.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50253 0.0966 1.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50254 -0.4467 2.4660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50255 0.6399 -0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50256 1.4948 1.6111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50257 2.6643 0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50258 2.8272 -0.8192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50259 4.3184 -0.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50260 4.1555 0.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50261 1 2 3 0
50262 2 3 1 0
50263 3 4 2 0
50264 4 5 1 0
50265 5 6 2 0
50266 6 7 1 0
50267 7 8 2 0
50268 8 9 1 0
50269 9 10 2 0
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50271 9 12 1 0
50272 12 13 1 0
50273 13 14 1 0
50274 14 15 1 0
50275 15 16 1 0
50276 8 3 1 0
50277 16 13 1 0
50278 M END
50279 $$$$
50280
50281 RDKit 2D
50282
50283 17 18 0 0 0 0 0 0 0 0999 V2000
50284 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50285 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50286 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50287 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50288 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50289 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50290 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50291 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50292 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50293 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50294 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50295 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50296 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50297 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50298 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50299 3.7712 -1.2262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50300 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50301 1 2 3 0
50302 2 3 1 0
50303 3 4 2 0
50304 4 5 1 0
50305 5 6 2 0
50306 6 7 1 0
50307 7 8 2 0
50308 8 9 1 0
50309 9 10 2 0
50310 9 11 2 0
50311 9 12 1 0
50312 12 13 1 0
50313 13 14 1 0
50314 14 15 1 0
50315 15 16 1 0
50316 16 17 1 0
50317 8 3 1 0
50318 17 13 1 0
50319 M END
50320 $$$$
50321
50322 RDKit 2D
50323
50324 17 17 0 0 0 0 0 0 0 0999 V2000
50325 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50326 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50327 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50328 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50329 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50330 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50331 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50332 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50333 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50334 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50335 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50336 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50337 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50338 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50339 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50340 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50341 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50342 2 1 1 6
50343 2 3 1 0
50344 3 4 1 0
50345 4 5 2 0
50346 4 6 2 0
50347 4 7 1 0
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50351 10 11 1 0
50352 11 12 2 0
50353 12 13 1 0
50354 13 14 3 0
50355 2 15 1 0
50356 15 16 2 0
50357 15 17 1 0
50358 12 7 1 0
50359 M ISO 3 1 12 2 12 15 12
50360 M END
50361 $$$$
50362
50363 RDKit 2D
50364
50365 15 15 0 0 0 0 0 0 0 0999 V2000
50366 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50367 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50368 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50369 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50370 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50371 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50372 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50373 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50374 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50375 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50376 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50377 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50378 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50379 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50380 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50381 1 2 3 0
50382 2 3 1 0
50383 3 4 2 0
50384 4 5 1 0
50385 5 6 2 0
50386 6 7 1 0
50387 7 8 2 0
50388 8 9 1 0
50389 9 10 2 0
50390 9 11 2 0
50391 9 12 1 0
50392 12 13 1 0
50393 13 14 1 0
50394 13 15 2 0
50395 8 3 1 0
50396 M ISO 1 13 12
50397 M END
50398 $$$$
50399
50400 RDKit 2D
50401
50402 20 20 0 0 0 0 0 0 0 0999 V2000
50403 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50404 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50405 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50406 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50407 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50408 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50409 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50410 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50411 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50412 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50413 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50414 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50415 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50416 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50417 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50418 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50419 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50420 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50421 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50422 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50423 1 2 3 0
50424 2 3 1 0
50425 3 4 2 0
50426 4 5 1 0
50427 5 6 2 0
50428 6 7 1 0
50429 7 8 2 0
50430 8 9 1 0
50431 9 10 2 0
50432 9 11 2 0
50433 9 12 1 0
50434 12 13 1 0
50435 13 14 1 1
50436 14 15 1 0
50437 15 16 2 0
50438 15 17 1 0
50439 13 18 1 0
50440 18 19 2 0
50441 18 20 1 0
50442 8 3 1 0
50443 M ISO 4 13 14 14 14 15 14 18 14
50444 M END
50445 $$$$
50446
50447 RDKit 2D
50448
50449 20 20 0 0 0 0 0 0 0 0999 V2000
50450 -4.5591 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50451 -3.0715 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50452 -2.4940 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50453 -2.1613 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50454 -1.2511 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50455 -0.9690 -0.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50456 0.4154 -0.1975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50457 -0.1621 1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50458 0.9928 -1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50459 1.7998 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50460 1.9919 1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50461 3.3763 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50462 4.5686 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50463 4.3765 0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50464 2.9921 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50465 2.8000 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50466 2.6079 -3.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50467 -3.3536 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50468 -3.1615 2.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50469 -4.7380 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50470 1 2 1 0
50471 2 3 1 0
50472 2 4 1 0
50473 4 5 1 6
50474 4 6 1 0
50475 6 7 1 0
50476 7 8 2 0
50477 7 9 2 0
50478 7 10 1 0
50479 10 11 2 0
50480 11 12 1 0
50481 12 13 2 0
50482 13 14 1 0
50483 14 15 2 0
50484 15 16 1 0
50485 16 17 3 0
50486 4 18 1 0
50487 18 19 2 0
50488 18 20 1 0
50489 15 10 1 0
50490 M END
50491 $$$$
50492
50493 RDKit 2D
50494
50495 20 20 0 0 0 0 0 0 0 0999 V2000
50496 2.5160 2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50497 1.8357 1.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50498 1.1555 0.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50499 1.9732 -1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50500 2.7908 -2.3795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50501 0.7156 -1.9396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50502 -0.6213 -1.2594 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50503 -1.3015 -2.5963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50504 0.0590 0.0775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50505 -1.9582 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50506 -3.2157 -1.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50507 -4.5526 -0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50508 -4.6319 0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50509 -3.3744 1.5990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50510 -2.0375 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50511 -0.7800 1.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50512 0.4776 2.5541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50513 3.2307 -0.3043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50514 4.5676 -0.9845 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50515 3.1514 1.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50516 1 2 3 0
50517 2 3 1 0
50518 3 4 1 0
50519 4 5 1 6
50520 4 6 1 0
50521 6 7 1 0
50522 7 8 2 0
50523 7 9 2 0
50524 7 10 1 0
50525 10 11 2 0
50526 11 12 1 0
50527 12 13 2 0
50528 13 14 1 0
50529 14 15 2 0
50530 15 16 1 0
50531 16 17 3 0
50532 4 18 1 0
50533 18 19 2 0
50534 18 20 1 0
50535 15 10 1 0
50536 M END
50537 $$$$
50538
50539 RDKit 2D
50540
50541 20 20 0 0 0 0 0 0 0 0999 V2000
50542 1.8672 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50543 2.4877 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50544 1.6152 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50545 2.2357 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50546 2.8561 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50547 0.8700 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50548 -0.3501 -0.6313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50549 -1.2226 -1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50550 0.5223 0.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50551 -1.5703 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50552 -1.4248 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50553 -2.6450 2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50554 -4.0106 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50555 -4.1561 0.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50556 -2.9360 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50557 -3.0815 -1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50558 -3.2270 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50559 3.6013 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50560 4.8215 -1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50561 3.7468 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50562 1 2 2 0
50563 2 3 1 0
50564 3 4 1 0
50565 4 5 1 6
50566 4 6 1 0
50567 6 7 1 0
50568 7 8 2 0
50569 7 9 2 0
50570 7 10 1 0
50571 10 11 2 0
50572 11 12 1 0
50573 12 13 2 0
50574 13 14 1 0
50575 14 15 2 0
50576 15 16 1 0
50577 16 17 3 0
50578 4 18 1 0
50579 18 19 2 0
50580 18 20 1 0
50581 15 10 1 0
50582 M END
50583 $$$$
50584
50585 RDKit 2D
50586
50587 20 20 0 0 0 0 0 0 0 0999 V2000
50588 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50589 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50590 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50591 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50592 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50593 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50594 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50595 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50596 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50597 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50598 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50599 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50600 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50601 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50602 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50603 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50604 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50605 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50606 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50607 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50608 1 2 1 0
50609 2 3 1 0
50610 2 4 1 0
50611 2 5 1 0
50612 5 6 1 1
50613 6 7 1 0
50614 7 8 2 0
50615 7 9 2 0
50616 7 10 1 0
50617 10 11 2 0
50618 11 12 1 0
50619 12 13 2 0
50620 13 14 1 0
50621 14 15 2 0
50622 15 16 1 0
50623 16 17 3 0
50624 5 18 1 0
50625 18 19 2 0
50626 18 20 1 0
50627 15 10 1 0
50628 M END
50629 $$$$
50630
50631 RDKit 2D
50632
50633 18 18 0 0 0 0 0 0 0 0999 V2000
50634 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50635 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50636 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50637 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50638 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50639 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50640 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50641 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50642 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50643 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50644 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50645 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50646 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50647 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50648 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50649 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50650 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50651 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50652 2 1 1 1
50653 2 3 1 0
50654 3 4 1 0
50655 4 5 2 0
50656 4 6 2 0
50657 4 7 1 0
50658 7 8 2 0
50659 8 9 1 0
50660 9 10 2 0
50661 10 11 1 0
50662 11 12 2 0
50663 12 13 1 0
50664 13 14 3 0
50665 2 15 1 0
50666 15 16 1 0
50667 15 17 1 0
50668 15 18 1 0
50669 12 7 1 0
50670 M END
50671 $$$$
50672
50673 RDKit 2D
50674
50675 20 20 0 0 0 0 0 0 0 0999 V2000
50676 2.6827 2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50677 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50678 0.1834 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50679 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50680 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50681 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50682 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50683 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50684 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50685 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50686 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50687 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50688 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50689 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50690 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50691 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50692 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50693 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50694 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50695 4.9565 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50696 1 2 1 0
50697 2 3 1 0
50698 2 4 1 0
50699 4 5 1 1
50700 5 6 1 0
50701 6 7 2 0
50702 6 8 2 0
50703 6 9 1 0
50704 9 10 2 0
50705 10 11 1 0
50706 11 12 2 0
50707 12 13 1 0
50708 13 14 2 0
50709 14 15 1 0
50710 15 16 3 0
50711 4 17 1 0
50712 17 18 1 0
50713 17 19 1 0
50714 17 20 1 0
50715 14 9 1 0
50716 M END
50717 $$$$
50718
50719 RDKit 2D
50720
50721 19 19 0 0 0 0 0 0 0 0999 V2000
50722 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50723 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50724 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50725 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50726 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50727 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50728 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50729 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50730 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50731 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50732 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50733 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50734 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50735 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50736 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50737 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50738 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50739 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50740 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50741 1 2 1 0
50742 2 3 1 0
50743 2 4 1 0
50744 4 5 1 1
50745 5 6 1 0
50746 6 7 2 0
50747 6 8 2 0
50748 6 9 1 0
50749 9 10 2 0
50750 10 11 1 0
50751 11 12 2 0
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50753 13 14 2 0
50754 14 15 1 0
50755 15 16 3 0
50756 4 17 1 0
50757 17 18 2 0
50758 17 19 1 0
50759 14 9 1 0
50760 M END
50761 $$$$
50762
50763 RDKit 2D
50764
50765 17 17 0 0 0 0 0 0 0 0999 V2000
50766 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50767 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50768 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50769 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50770 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50771 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50772 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50773 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50774 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50775 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50776 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50777 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50778 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50779 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50780 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50781 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50782 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50783 1 2 1 0
50784 2 3 1 0
50785 2 4 1 0
50786 4 5 1 6
50787 4 6 1 0
50788 6 7 1 0
50789 7 8 2 0
50790 7 9 2 0
50791 7 10 1 0
50792 10 11 2 0
50793 11 12 1 0
50794 12 13 2 0
50795 13 14 1 0
50796 14 15 2 0
50797 15 16 1 0
50798 16 17 3 0
50799 15 10 1 0
50800 M END
50801 $$$$
50802
50803 RDKit 2D
50804
50805 20 20 0 0 0 0 0 0 0 0999 V2000
50806 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50807 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50808 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50809 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50810 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50811 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50812 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50813 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50814 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50815 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50816 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50817 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50818 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50819 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50820 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50821 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50822 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50823 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50824 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50825 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50826 1 2 3 0
50827 2 3 1 0
50828 3 4 2 0
50829 4 5 1 0
50830 5 6 2 0
50831 6 7 1 0
50832 7 8 2 0
50833 8 9 1 0
50834 9 10 2 0
50835 9 11 2 0
50836 9 12 1 0
50837 12 13 1 0
50838 13 14 2 0
50839 13 15 1 0
50840 15 16 1 0
50841 16 17 1 6
50842 16 18 1 0
50843 18 19 2 0
50844 18 20 1 0
50845 8 3 1 0
50846 M END
50847 $$$$
50848
50849 RDKit 2D
50850
50851 20 20 0 0 0 0 0 0 0 0999 V2000
50852 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50853 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50854 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50855 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50856 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50857 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50858 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50859 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50860 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50861 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50862 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50863 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50864 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50865 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50866 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50867 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50868 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50869 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50870 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50871 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50872 1 2 3 0
50873 2 3 1 0
50874 3 4 2 0
50875 4 5 1 0
50876 5 6 2 0
50877 6 7 1 0
50878 7 8 2 0
50879 8 9 1 0
50880 9 10 2 0
50881 9 11 2 0
50882 9 12 1 0
50883 12 13 1 0
50884 13 14 1 6
50885 14 15 1 0
50886 15 16 1 0
50887 15 17 2 0
50888 13 18 1 0
50889 18 19 2 0
50890 18 20 1 0
50891 8 3 1 0
50892 M END
50893 $$$$
50894
50895 RDKit 2D
50896
50897 20 20 0 0 0 0 0 0 0 0999 V2000
50898 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50899 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50900 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50901 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50902 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50903 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50904 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50905 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50906 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50907 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50908 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50909 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50910 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50911 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50912 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50913 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50914 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50915 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50916 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50917 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50918 1 2 3 0
50919 2 3 1 0
50920 3 4 2 0
50921 4 5 1 0
50922 5 6 2 0
50923 6 7 1 0
50924 7 8 2 0
50925 8 9 1 0
50926 9 10 2 0
50927 9 11 2 0
50928 9 12 1 0
50929 12 13 1 0
50930 13 14 2 0
50931 13 15 1 0
50932 15 16 1 0
50933 16 17 1 6
50934 16 18 1 0
50935 18 19 2 0
50936 18 20 1 0
50937 8 3 1 0
50938 M END
50939 $$$$
50940
50941 RDKit 2D
50942
50943 20 20 0 0 0 0 0 0 0 0999 V2000
50944 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50945 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50946 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50947 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50948 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50949 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50950 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50951 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50952 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50953 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50954 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50955 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50956 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50957 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50958 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50959 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50960 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50961 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50962 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50963 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
50964 1 2 3 0
50965 2 3 1 0
50966 3 4 2 0
50967 4 5 1 0
50968 5 6 2 0
50969 6 7 1 0
50970 7 8 2 0
50971 8 9 1 0
50972 9 10 2 0
50973 9 11 2 0
50974 9 12 1 0
50975 12 13 1 0
50976 13 14 1 6
50977 14 15 1 0
50978 15 16 1 0
50979 15 17 2 0
50980 13 18 1 0
50981 18 19 2 0
50982 18 20 1 0
50983 8 3 1 0
50984 M END
50985 $$$$
50986
50987 RDKit 2D
50988
50989 20 20 0 0 0 0 0 0 0 0999 V2000
50990 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50991 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50992 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50993 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
50994 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50995 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50996 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50997 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
50998 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
50999 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51000 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51001 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51002 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51003 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51004 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51005 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51006 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51007 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51008 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51009 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51010 1 2 3 0
51011 2 3 1 0
51012 3 4 2 0
51013 4 5 1 0
51014 5 6 2 0
51015 6 7 1 0
51016 7 8 2 0
51017 8 9 1 0
51018 9 10 2 0
51019 9 11 2 0
51020 9 12 1 0
51021 12 13 1 0
51022 13 14 2 0
51023 13 15 1 0
51024 15 16 1 0
51025 16 17 1 6
51026 16 18 1 0
51027 18 19 2 0
51028 18 20 1 0
51029 8 3 1 0
51030 M END
51031 $$$$
51032
51033 RDKit 2D
51034
51035 20 20 0 0 0 0 0 0 0 0999 V2000
51036 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51037 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51038 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51039 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51040 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51041 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51042 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51043 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51044 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51045 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51046 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51047 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51048 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51049 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51050 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51051 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51052 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51053 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51054 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51055 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51056 1 2 3 0
51057 2 3 1 0
51058 3 4 2 0
51059 4 5 1 0
51060 5 6 2 0
51061 6 7 1 0
51062 7 8 2 0
51063 8 9 1 0
51064 9 10 2 0
51065 9 11 2 0
51066 9 12 1 0
51067 12 13 1 0
51068 13 14 1 6
51069 14 15 1 0
51070 15 16 1 0
51071 15 17 2 0
51072 13 18 1 0
51073 18 19 2 0
51074 18 20 1 0
51075 8 3 1 0
51076 M END
51077 $$$$
51078
51079 RDKit 2D
51080
51081 20 20 0 0 0 0 0 0 0 0999 V2000
51082 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51083 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51084 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51085 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51086 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51087 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51088 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51089 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51090 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51091 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51092 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51093 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51094 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51095 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51096 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51097 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51098 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51099 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51100 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51101 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51102 1 2 3 0
51103 2 3 1 0
51104 3 4 2 0
51105 4 5 1 0
51106 5 6 2 0
51107 6 7 1 0
51108 7 8 2 0
51109 8 9 1 0
51110 9 10 2 0
51111 9 11 2 0
51112 9 12 1 0
51113 12 13 1 0
51114 13 14 2 0
51115 13 15 1 0
51116 15 16 1 0
51117 16 17 1 6
51118 16 18 1 0
51119 18 19 2 0
51120 18 20 1 0
51121 8 3 1 0
51122 M END
51123 $$$$
51124
51125 RDKit 2D
51126
51127 20 20 0 0 0 0 0 0 0 0999 V2000
51128 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51129 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51130 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51131 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51132 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51133 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51134 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51135 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51136 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51137 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51138 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51139 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51140 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51141 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51142 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51143 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51144 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51145 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51146 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51147 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51148 1 2 3 0
51149 2 3 1 0
51150 3 4 2 0
51151 4 5 1 0
51152 5 6 2 0
51153 6 7 1 0
51154 7 8 2 0
51155 8 9 1 0
51156 9 10 2 0
51157 9 11 2 0
51158 9 12 1 0
51159 12 13 1 0
51160 13 14 1 6
51161 14 15 1 0
51162 15 16 1 0
51163 15 17 2 0
51164 13 18 1 0
51165 18 19 2 0
51166 18 20 1 0
51167 8 3 1 0
51168 M END
51169 $$$$
51170
51171 RDKit 2D
51172
51173 20 20 0 0 0 0 0 0 0 0999 V2000
51174 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51175 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51176 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51177 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51178 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51179 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51180 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51181 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51182 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51183 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51184 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51185 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51186 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51187 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51188 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51189 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51190 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51191 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51192 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51193 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51194 1 2 3 0
51195 2 3 1 0
51196 3 4 2 0
51197 4 5 1 0
51198 5 6 2 0
51199 6 7 1 0
51200 7 8 2 0
51201 8 9 1 0
51202 9 10 2 0
51203 9 11 2 0
51204 9 12 1 0
51205 12 13 1 0
51206 13 14 1 6
51207 14 15 1 0
51208 15 16 2 0
51209 15 17 1 0
51210 13 18 1 0
51211 18 19 2 0
51212 18 20 1 0
51213 8 3 1 0
51214 M END
51215 $$$$
51216
51217 RDKit 2D
51218
51219 18 18 0 0 0 0 0 0 0 0999 V2000
51220 3.3266 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51221 2.0516 -1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51222 2.0984 0.1429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51223 3.4202 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51224 4.6952 0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51225 3.4670 2.3513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51226 0.7298 -2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51227 -0.5452 -1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51228 -1.3354 -2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51229 0.2449 -0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51230 -1.8202 -0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51231 -3.1420 -1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51232 -4.4171 -0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51233 -4.3703 1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51234 -3.0484 1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51235 -1.7734 1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51236 -0.4516 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51237 0.8702 2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51238 2 1 1 6
51239 2 3 1 0
51240 3 4 1 0
51241 4 5 2 0
51242 4 6 1 0
51243 2 7 1 0
51244 7 8 1 0
51245 8 9 2 0
51246 8 10 2 0
51247 8 11 1 0
51248 11 12 2 0
51249 12 13 1 0
51250 13 14 2 0
51251 14 15 1 0
51252 15 16 2 0
51253 16 17 1 0
51254 17 18 3 0
51255 16 11 1 0
51256 M END
51257 $$$$
51258
51259 RDKit 2D
51260
51261 23 24 0 0 0 0 0 0 0 0999 V2000
51262 -1.1952 -2.8719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51263 -2.2108 -1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51264 -3.2263 -0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51265 -4.6901 -0.9916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51266 -5.7057 0.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51267 -5.2574 1.5438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51268 -3.7936 1.8714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51269 -2.7781 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51270 -1.3143 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51271 -1.6418 2.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51272 -0.9868 -0.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51273 0.1495 1.4225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51274 1.1651 0.3186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51275 0.7168 -1.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51276 1.7324 -2.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51277 3.1962 -1.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51278 1.2841 -3.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51279 2.6289 0.6461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51280 3.0771 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51281 4.5409 2.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51282 5.5565 1.3012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51283 5.1082 -0.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51284 3.6444 -0.4578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51285 1 2 3 0
51286 2 3 1 0
51287 3 4 2 0
51288 4 5 1 0
51289 5 6 2 0
51290 6 7 1 0
51291 7 8 2 0
51292 8 9 1 0
51293 9 10 2 0
51294 9 11 2 0
51295 9 12 1 0
51296 12 13 1 0
51297 13 14 1 1
51298 14 15 1 0
51299 15 16 2 0
51300 15 17 1 0
51301 13 18 1 0
51302 18 19 2 0
51303 19 20 1 0
51304 20 21 2 0
51305 21 22 1 0
51306 22 23 2 0
51307 8 3 1 0
51308 23 18 1 0
51309 M END
51310 $$$$
51311
51312 RDKit 2D
51313
51314 20 20 0 0 0 0 0 0 0 0999 V2000
51315 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51316 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51317 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51318 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51319 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51320 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51321 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51322 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51323 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51324 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51325 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51326 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51327 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51328 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51329 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51330 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51331 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51332 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51333 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51334 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51335 1 2 1 0
51336 2 3 1 0
51337 2 4 1 0
51338 5 4 1 1
51339 5 6 1 0
51340 6 7 1 0
51341 7 8 2 0
51342 7 9 2 0
51343 7 10 1 0
51344 10 11 2 0
51345 11 12 1 0
51346 12 13 2 0
51347 13 14 1 0
51348 14 15 2 0
51349 15 16 1 0
51350 16 17 3 0
51351 5 18 1 0
51352 18 19 2 0
51353 18 20 1 0
51354 15 10 1 0
51355 M END
51356 $$$$
51357
51358 RDKit 2D
51359
51360 21 21 0 0 0 0 0 0 0 0999 V2000
51361 -1.1477 -2.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51362 -2.2770 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51363 -3.4063 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51364 -4.8259 -1.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51365 -5.9552 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51366 -5.6648 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51367 -4.2451 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51368 -3.1159 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51369 -1.6962 0.9900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51370 -2.1805 2.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51371 -1.2119 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51372 -0.2765 1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51373 0.8527 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51374 0.5623 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51375 2.2724 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51376 3.4016 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51377 4.8213 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51378 5.1117 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51379 5.9506 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51380 5.6602 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51381 7.3702 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51382 1 2 3 0
51383 2 3 1 0
51384 3 4 2 0
51385 4 5 1 0
51386 5 6 2 0
51387 6 7 1 0
51388 7 8 2 0
51389 8 9 1 0
51390 9 10 2 0
51391 9 11 2 0
51392 9 12 1 0
51393 12 13 1 0
51394 13 14 2 0
51395 13 15 1 0
51396 15 16 1 0
51397 16 17 1 0
51398 17 18 1 1
51399 17 19 1 0
51400 19 20 2 0
51401 19 21 1 0
51402 8 3 1 0
51403 M END
51404 $$$$
51405
51406 RDKit 2D
51407
51408 21 21 0 0 0 0 0 0 0 0999 V2000
51409 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51410 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51411 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51412 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51413 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51414 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51415 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51416 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51417 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51418 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51419 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51420 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51421 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51422 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51423 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51424 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51425 6.5065 -0.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51426 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51427 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51428 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51429 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51430 1 2 3 0
51431 2 3 1 0
51432 3 4 2 0
51433 4 5 1 0
51434 5 6 2 0
51435 6 7 1 0
51436 7 8 2 0
51437 8 9 1 0
51438 9 10 2 0
51439 9 11 2 0
51440 9 12 1 0
51441 12 13 1 0
51442 13 14 1 6
51443 14 15 1 0
51444 15 16 1 0
51445 16 17 1 0
51446 16 18 2 0
51447 13 19 1 0
51448 19 20 2 0
51449 19 21 1 0
51450 8 3 1 0
51451 M END
51452 $$$$
51453
51454 RDKit 2D
51455
51456 21 21 0 0 0 0 0 0 0 0999 V2000
51457 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51458 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51459 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51460 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51461 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51462 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51463 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51464 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51465 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51466 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51467 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51468 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51469 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51470 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51471 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51472 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51473 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51474 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51475 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51476 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51477 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51478 1 2 3 0
51479 2 3 1 0
51480 3 4 2 0
51481 4 5 1 0
51482 5 6 2 0
51483 6 7 1 0
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51485 8 9 1 0
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51488 9 12 1 0
51489 12 13 1 0
51490 13 14 1 6
51491 14 15 1 0
51492 15 16 1 0
51493 16 17 2 0
51494 16 18 1 0
51495 13 19 1 0
51496 19 20 2 0
51497 19 21 1 0
51498 8 3 1 0
51499 M END
51500 $$$$
51501
51502 RDKit 2D
51503
51504 22 22 0 0 0 0 0 0 0 0999 V2000
51505 -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51506 -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51507 -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51508 -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51509 -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51510 -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51511 -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51512 -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51513 -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51514 -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51515 -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51516 -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51517 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51518 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51519 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51520 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51521 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51522 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51523 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51524 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51525 -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51526 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51527 1 2 3 0
51528 2 3 1 0
51529 3 4 2 0
51530 4 5 1 0
51531 5 6 2 0
51532 6 7 1 0
51533 7 8 2 0
51534 8 9 1 0
51535 9 10 2 0
51536 9 11 2 0
51537 9 12 1 0
51538 12 13 1 0
51539 13 14 1 6
51540 14 15 1 0
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51542 16 17 1 0
51543 17 18 2 0
51544 17 19 1 0
51545 13 20 1 0
51546 20 21 2 0
51547 20 22 1 0
51548 8 3 1 0
51549 M END
51550 $$$$
51551
51552 RDKit 2D
51553
51554 21 21 0 0 0 0 0 0 0 0999 V2000
51555 7.6525 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51556 6.8200 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51557 5.3231 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51558 4.4905 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51559 2.9937 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51560 2.1611 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51561 0.6643 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51562 -0.1683 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51563 0.4960 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51564 -1.6651 -2.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51565 -2.3294 -1.1506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51566 -3.6743 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51567 -0.9845 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51568 -2.9937 0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51569 -4.4905 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51570 -5.1548 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51571 -4.3223 2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51572 -2.8254 2.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51573 -2.1611 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51574 -0.6643 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51575 0.8326 1.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51576 1 2 1 0
51577 2 3 1 0
51578 3 4 1 0
51579 4 5 1 0
51580 5 6 1 0
51581 6 7 1 0
51582 7 8 1 0
51583 8 9 1 6
51584 8 10 1 0
51585 10 11 1 0
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51587 11 13 2 0
51588 11 14 1 0
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51590 15 16 1 0
51591 16 17 2 0
51592 17 18 1 0
51593 18 19 2 0
51594 19 20 1 0
51595 20 21 3 0
51596 19 14 1 0
51597 M END
51598 $$$$
51599
51600 RDKit 2D
51601
51602 20 20 0 0 0 0 0 0 0 0999 V2000
51603 7.0565 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51604 5.5579 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51605 4.8648 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51606 3.3662 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51607 2.6731 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51608 1.1745 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51609 0.4814 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51610 1.2868 -3.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51611 -1.0172 -2.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51612 -1.8227 -1.2491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51613 -3.0881 -2.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51614 -0.5573 -0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51615 -2.6282 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51616 -4.1268 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51617 -4.9322 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51618 -4.2391 2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51619 -2.7405 2.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51620 -1.9350 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51621 -0.4364 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51622 1.0622 1.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51623 1 2 1 0
51624 2 3 1 0
51625 3 4 1 0
51626 4 5 1 0
51627 5 6 1 0
51628 6 7 1 0
51629 7 8 1 6
51630 7 9 1 0
51631 9 10 1 0
51632 10 11 2 0
51633 10 12 2 0
51634 10 13 1 0
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51636 14 15 1 0
51637 15 16 2 0
51638 16 17 1 0
51639 17 18 2 0
51640 18 19 1 0
51641 19 20 3 0
51642 18 13 1 0
51643 M END
51644 $$$$
51645
51646 RDKit 2D
51647
51648 19 19 0 0 0 0 0 0 0 0999 V2000
51649 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51650 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51651 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51652 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51653 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51654 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51655 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51656 -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51657 -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51658 -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51659 -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51660 -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51661 -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51662 -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51663 -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51664 -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51665 -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51666 -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51667 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51668 1 2 1 0
51669 2 3 1 0
51670 3 4 1 0
51671 4 5 1 0
51672 5 6 1 0
51673 6 7 1 6
51674 6 8 1 0
51675 8 9 1 0
51676 9 10 2 0
51677 9 11 2 0
51678 9 12 1 0
51679 12 13 2 0
51680 13 14 1 0
51681 14 15 2 0
51682 15 16 1 0
51683 16 17 2 0
51684 17 18 1 0
51685 18 19 3 0
51686 17 12 1 0
51687 M END
51688 $$$$
51689
51690 RDKit 2D
51691
51692 21 21 0 0 0 0 0 0 0 0999 V2000
51693 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51694 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51695 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51696 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51697 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51698 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51699 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51700 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51701 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51702 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51703 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51704 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51705 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51706 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51707 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51708 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51709 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51710 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51711 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51712 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51713 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51714 1 2 3 0
51715 2 3 1 0
51716 3 4 2 0
51717 4 5 1 0
51718 5 6 2 0
51719 6 7 1 0
51720 7 8 2 0
51721 8 9 1 0
51722 9 10 2 0
51723 9 11 2 0
51724 9 12 1 0
51725 12 13 1 0
51726 13 14 1 0
51727 14 15 1 0
51728 15 16 1 0
51729 16 17 1 0
51730 17 18 1 6
51731 17 19 1 0
51732 19 20 2 0
51733 19 21 1 0
51734 8 3 1 0
51735 M END
51736 $$$$
51737
51738 RDKit 2D
51739
51740 21 21 0 0 0 0 0 0 0 0999 V2000
51741 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51742 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51743 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51744 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51745 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51746 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51747 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51748 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51749 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51750 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51751 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51752 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51753 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51754 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51755 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51756 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51757 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51758 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51759 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51760 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51761 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51762 1 2 3 0
51763 2 3 1 0
51764 3 4 2 0
51765 4 5 1 0
51766 5 6 2 0
51767 6 7 1 0
51768 7 8 2 0
51769 8 9 1 0
51770 9 10 2 0
51771 9 11 2 0
51772 9 12 1 0
51773 12 13 1 0
51774 13 14 1 6
51775 14 15 1 0
51776 15 16 1 0
51777 16 17 1 0
51778 17 18 1 0
51779 13 19 1 0
51780 19 20 2 0
51781 19 21 1 0
51782 8 3 1 0
51783 M END
51784 $$$$
51785
51786 RDKit 2D
51787
51788 20 20 0 0 0 0 0 0 0 0999 V2000
51789 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51790 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51791 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51792 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51793 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51794 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51795 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51796 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51797 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51798 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51799 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51800 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51801 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51802 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51803 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51804 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51805 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51806 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51807 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51808 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51809 1 2 1 0
51810 2 3 1 0
51811 3 4 1 0
51812 5 4 1 1
51813 5 6 1 0
51814 6 7 1 0
51815 7 8 2 0
51816 7 9 2 0
51817 7 10 1 0
51818 10 11 2 0
51819 11 12 1 0
51820 12 13 2 0
51821 13 14 1 0
51822 14 15 2 0
51823 15 16 1 0
51824 16 17 3 0
51825 5 18 1 0
51826 18 19 2 0
51827 18 20 1 0
51828 15 10 1 0
51829 M END
51830 $$$$
51831
51832 RDKit 2D
51833
51834 18 18 0 0 0 0 0 0 0 0999 V2000
51835 5.1931 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51836 3.7729 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51837 3.4811 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51838 2.0610 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51839 1.7692 -1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51840 2.8975 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51841 0.3491 -2.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51842 -0.7792 -1.3322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51843 -1.7676 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51844 0.2092 -0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51845 -1.9075 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51846 -3.3277 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51847 -4.4560 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51848 -4.1642 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51849 -2.7441 2.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51850 -1.6157 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51851 -0.1956 1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51852 1.2245 2.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51853 1 2 1 0
51854 2 3 1 0
51855 3 4 1 0
51856 4 5 1 0
51857 5 6 1 6
51858 5 7 1 0
51859 7 8 1 0
51860 8 9 2 0
51861 8 10 2 0
51862 8 11 1 0
51863 11 12 2 0
51864 12 13 1 0
51865 13 14 2 0
51866 14 15 1 0
51867 15 16 2 0
51868 16 17 1 0
51869 17 18 3 0
51870 16 11 1 0
51871 M END
51872 $$$$
51873
51874 RDKit 2D
51875
51876 23 23 0 0 0 0 0 0 0 0999 V2000
51877 -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51878 -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51879 -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51880 -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51881 -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51882 -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51883 -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51884 -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51885 -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51886 -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51887 -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51888 -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51889 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51890 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51891 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51892 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51893 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51894 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51895 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51896 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51897 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51898 -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51899 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51900 1 2 3 0
51901 2 3 1 0
51902 3 4 2 0
51903 4 5 1 0
51904 5 6 2 0
51905 6 7 1 0
51906 7 8 2 0
51907 8 9 1 0
51908 9 10 2 0
51909 9 11 2 0
51910 9 12 1 0
51911 12 13 1 0
51912 13 14 1 0
51913 14 15 1 0
51914 15 16 1 0
51915 16 17 1 1
51916 16 18 1 0
51917 18 19 2 0
51918 18 20 1 0
51919 12 21 1 0
51920 21 22 2 0
51921 21 23 1 0
51922 8 3 1 0
51923 M END
51924 $$$$
51925
51926 RDKit 2D
51927
51928 23 23 0 0 0 0 0 0 0 0999 V2000
51929 -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51930 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51931 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51932 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51933 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51934 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51935 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51936 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51937 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51938 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51939 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51940 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51941 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51942 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51943 -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51944 -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51945 -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51946 -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51947 -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51948 -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51949 -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51950 -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51951 -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51952 1 2 3 0
51953 2 3 1 0
51954 3 4 2 0
51955 4 5 1 0
51956 5 6 2 0
51957 6 7 1 0
51958 7 8 2 0
51959 8 9 1 0
51960 9 10 2 0
51961 9 11 2 0
51962 9 12 1 0
51963 12 13 2 3
51964 13 14 1 0
51965 13 15 1 0
51966 15 16 1 0
51967 16 17 1 0
51968 17 18 1 0
51969 18 19 1 0
51970 19 20 1 6
51971 19 21 1 0
51972 21 22 2 0
51973 21 23 1 0
51974 8 3 1 0
51975 M END
51976 $$$$
51977
51978 RDKit 2D
51979
51980 23 23 0 0 0 0 0 0 0 0999 V2000
51981 -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51982 -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51983 -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51984 -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51985 -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51986 -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51987 -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51988 -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51989 -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
51990 -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51991 -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
51992 -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51993 -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51994 -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51995 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
51996 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51997 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51998 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
51999 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52000 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52001 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52002 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52003 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52004 1 2 3 0
52005 2 3 1 0
52006 3 4 2 0
52007 4 5 1 0
52008 5 6 2 0
52009 6 7 1 0
52010 7 8 2 0
52011 8 9 1 0
52012 9 10 2 0
52013 9 11 2 0
52014 9 12 1 0
52015 12 13 1 0
52016 13 14 2 0
52017 13 15 1 0
52018 15 16 1 0
52019 16 17 1 0
52020 17 18 1 0
52021 18 19 1 0
52022 19 20 1 1
52023 19 21 1 0
52024 21 22 2 0
52025 21 23 1 0
52026 8 3 1 0
52027 M END
52028 $$$$
52029
52030 RDKit 2D
52031
52032 23 23 0 0 0 0 0 0 0 0999 V2000
52033 -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52034 -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52035 -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52036 -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52037 -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52038 -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52039 -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52040 -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52041 -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52042 -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52043 -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52044 -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52045 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52046 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52047 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52048 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52049 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52050 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52051 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52052 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52053 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52054 -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52055 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52056 1 2 3 0
52057 2 3 1 0
52058 3 4 2 0
52059 4 5 1 0
52060 5 6 2 0
52061 6 7 1 0
52062 7 8 2 0
52063 8 9 1 0
52064 9 10 2 0
52065 9 11 2 0
52066 9 12 1 0
52067 12 13 1 0
52068 13 14 1 6
52069 14 15 1 0
52070 15 16 1 0
52071 16 17 1 0
52072 17 18 1 0
52073 18 19 2 0
52074 18 20 1 0
52075 13 21 1 0
52076 21 22 2 0
52077 21 23 1 0
52078 8 3 1 0
52079 M END
52080 $$$$
52081
52082 RDKit 2D
52083
52084 19 19 0 0 0 0 0 0 0 0999 V2000
52085 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52086 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52087 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52088 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52089 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52090 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52091 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52092 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52093 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52094 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52095 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52096 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52097 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52098 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52099 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52100 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52101 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52102 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52103 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52104 1 2 1 0
52105 2 3 1 0
52106 4 3 1 1
52107 4 5 1 0
52108 5 6 1 0
52109 6 7 2 0
52110 6 8 2 0
52111 6 9 1 0
52112 9 10 2 0
52113 10 11 1 0
52114 11 12 2 0
52115 12 13 1 0
52116 13 14 2 0
52117 14 15 1 0
52118 15 16 3 0
52119 4 17 1 0
52120 17 18 2 0
52121 17 19 1 0
52122 14 9 1 0
52123 M END
52124 $$$$
52125
52126 RDKit 2D
52127
52128 22 23 0 0 0 0 0 0 0 0999 V2000
52129 -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52130 -1.7953 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52131 -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52132 -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52133 -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52134 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52135 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52136 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52137 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52138 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52139 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52140 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52141 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52142 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52143 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52144 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52145 -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52146 -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52147 -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52148 -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52149 -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52150 -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52151 1 2 1 0
52152 2 3 1 0
52153 4 3 1 1
52154 4 5 1 0
52155 5 6 1 0
52156 6 7 2 0
52157 6 8 2 0
52158 6 9 1 0
52159 9 10 2 0
52160 10 11 1 0
52161 11 12 2 0
52162 12 13 1 0
52163 13 14 2 0
52164 14 15 1 0
52165 15 16 3 0
52166 4 17 1 0
52167 17 18 2 0
52168 18 19 1 0
52169 19 20 2 0
52170 20 21 1 0
52171 21 22 2 0
52172 14 9 1 0
52173 22 17 1 0
52174 M END
52175 $$$$
52176
52177 RDKit 2D
52178
52179 19 19 0 0 0 0 0 0 0 0999 V2000
52180 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52181 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52182 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52183 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52184 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52185 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52186 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52187 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52188 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52189 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52190 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52191 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52192 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52193 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52194 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52195 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52196 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52197 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52198 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52199 1 2 3 0
52200 2 3 1 0
52201 3 4 2 0
52202 4 5 1 0
52203 5 6 2 0
52204 6 7 1 0
52205 7 8 2 0
52206 8 9 1 0
52207 9 10 2 0
52208 9 11 2 0
52209 9 12 1 0
52210 12 13 1 0
52211 13 14 1 6
52212 14 15 1 0
52213 15 16 1 0
52214 13 17 1 0
52215 17 18 2 0
52216 17 19 1 0
52217 8 3 1 0
52218 M END
52219 $$$$
52220
52221 RDKit 2D
52222
52223 18 18 0 0 0 0 0 0 0 0999 V2000
52224 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52225 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52226 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52227 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52228 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52229 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52230 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52231 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52232 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52233 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52234 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52235 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52236 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52237 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52238 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52239 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52240 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52241 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52242 1 2 1 0
52243 3 2 1 1
52244 3 4 1 0
52245 4 5 1 0
52246 5 6 2 0
52247 5 7 2 0
52248 5 8 1 0
52249 8 9 2 0
52250 9 10 1 0
52251 10 11 2 0
52252 11 12 1 0
52253 12 13 2 0
52254 13 14 1 0
52255 14 15 3 0
52256 3 16 1 0
52257 16 17 2 0
52258 16 18 1 0
52259 13 8 1 0
52260 M END
52261 $$$$
52262
52263 RDKit 2D
52264
52265 19 19 0 0 0 0 0 0 0 0999 V2000
52266 4.4742 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52267 3.1950 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52268 1.8770 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52269 1.8382 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52270 3.1175 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52271 4.4355 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52272 3.0787 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52273 0.5978 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52274 -0.7202 -1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52275 -1.4364 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52276 -0.0040 0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52277 -2.0382 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52278 -3.3174 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52279 -4.6354 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52280 -4.6741 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52281 -3.3949 1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52282 -2.0769 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52283 -0.7977 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52284 0.4815 2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52285 1 2 1 0
52286 3 2 1 1
52287 3 4 1 0
52288 4 5 1 0
52289 5 6 2 0
52290 5 7 1 0
52291 3 8 1 0
52292 8 9 1 0
52293 9 10 2 0
52294 9 11 2 0
52295 9 12 1 0
52296 12 13 2 0
52297 13 14 1 0
52298 14 15 2 0
52299 15 16 1 0
52300 16 17 2 0
52301 17 18 1 0
52302 18 19 3 0
52303 17 12 1 0
52304 M END
52305 $$$$
52306
52307 RDKit 2D
52308
52309 16 16 0 0 0 0 0 0 0 0999 V2000
52310 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52311 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52312 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52313 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52314 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52315 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52316 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52317 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52318 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52319 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52320 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52321 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52322 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52323 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52324 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52325 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52326 1 2 1 0
52327 2 3 1 0
52328 3 4 1 6
52329 3 5 1 0
52330 5 6 1 0
52331 6 7 2 0
52332 6 8 2 0
52333 6 9 1 0
52334 9 10 2 0
52335 10 11 1 0
52336 11 12 2 0
52337 12 13 1 0
52338 13 14 2 0
52339 14 15 1 0
52340 15 16 3 0
52341 14 9 1 0
52342 M END
52343 $$$$
52344
52345 RDKit 2D
52346
52347 21 22 0 0 0 0 0 0 0 0999 V2000
52348 -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52349 -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52350 -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52351 -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52352 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52353 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52354 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52355 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52356 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52357 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52358 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52359 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52360 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52361 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52362 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52363 -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52364 -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52365 -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52366 -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52367 -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52368 -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52369 1 2 1 0
52370 3 2 1 1
52371 3 4 1 0
52372 4 5 1 0
52373 5 6 2 0
52374 5 7 2 0
52375 5 8 1 0
52376 8 9 2 0
52377 9 10 1 0
52378 10 11 2 0
52379 11 12 1 0
52380 12 13 2 0
52381 13 14 1 0
52382 14 15 3 0
52383 3 16 1 0
52384 16 17 2 0
52385 17 18 1 0
52386 18 19 2 0
52387 19 20 1 0
52388 20 21 2 0
52389 13 8 1 0
52390 21 16 1 0
52391 M END
52392 $$$$
52393
52394 RDKit 2D
52395
52396 19 19 0 0 0 0 0 0 0 0999 V2000
52397 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52398 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52399 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52400 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52401 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52402 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52403 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52404 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52405 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52406 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52407 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52408 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52409 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52410 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52411 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52412 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52413 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52414 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52415 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52416 1 2 2 0
52417 2 3 1 0
52418 4 3 1 1
52419 4 5 1 0
52420 5 6 1 0
52421 6 7 2 0
52422 6 8 2 0
52423 6 9 1 0
52424 9 10 2 0
52425 10 11 1 0
52426 11 12 2 0
52427 12 13 1 0
52428 13 14 2 0
52429 14 15 1 0
52430 15 16 3 0
52431 4 17 1 0
52432 17 18 2 0
52433 17 19 1 0
52434 14 9 1 0
52435 M END
52436 $$$$
52437
52438 RDKit 2D
52439
52440 23 24 0 0 0 0 0 0 0 0999 V2000
52441 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52442 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52443 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52444 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52445 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52446 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52447 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52448 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52449 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52450 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52451 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52452 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52453 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52454 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52455 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52456 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52457 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52458 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52459 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52460 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52461 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52462 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52463 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52464 1 2 3 0
52465 2 3 1 0
52466 3 4 2 0
52467 4 5 1 0
52468 5 6 2 0
52469 6 7 1 0
52470 7 8 2 0
52471 8 9 1 0
52472 9 10 2 0
52473 9 11 2 0
52474 9 12 1 0
52475 12 13 1 0
52476 13 14 1 6
52477 14 15 1 0
52478 15 16 2 0
52479 16 17 1 0
52480 17 18 2 0
52481 18 19 1 0
52482 19 20 2 0
52483 13 21 1 0
52484 21 22 2 0
52485 21 23 1 0
52486 8 3 1 0
52487 20 15 1 0
52488 M END
52489 $$$$
52490
52491 RDKit 2D
52492
52493 23 24 0 0 0 0 0 0 0 0999 V2000
52494 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52495 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52496 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52497 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52498 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52499 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52500 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52501 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52502 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52503 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52504 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52505 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52506 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52507 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52508 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52509 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52510 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52511 5.9924 -0.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52512 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52513 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52514 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52515 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52516 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52517 1 2 3 0
52518 2 3 1 0
52519 3 4 2 0
52520 4 5 1 0
52521 5 6 2 0
52522 6 7 1 0
52523 7 8 2 0
52524 8 9 1 0
52525 9 10 2 0
52526 9 11 2 0
52527 9 12 1 0
52528 12 13 1 0
52529 13 14 1 6
52530 14 15 1 0
52531 15 16 2 0
52532 16 17 1 0
52533 17 18 2 0
52534 18 19 1 0
52535 19 20 2 0
52536 13 21 1 0
52537 21 22 2 0
52538 21 23 1 0
52539 8 3 1 0
52540 20 15 1 0
52541 M END
52542 $$$$
52543
52544 RDKit 2D
52545
52546 23 24 0 0 0 0 0 0 0 0999 V2000
52547 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52548 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52549 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52550 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52551 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52552 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52553 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52554 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52555 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52556 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52557 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52558 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52559 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52560 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52561 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52562 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52563 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52564 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52565 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52566 4.8714 1.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52567 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52568 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52569 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52570 1 2 3 0
52571 2 3 1 0
52572 3 4 2 0
52573 4 5 1 0
52574 5 6 2 0
52575 6 7 1 0
52576 7 8 2 0
52577 8 9 1 0
52578 9 10 2 0
52579 9 11 2 0
52580 9 12 1 0
52581 12 13 1 0
52582 13 14 1 6
52583 14 15 1 0
52584 15 16 2 0
52585 16 17 1 0
52586 17 18 2 0
52587 18 19 1 0
52588 19 20 2 0
52589 13 21 1 0
52590 21 22 2 0
52591 21 23 1 0
52592 8 3 1 0
52593 20 15 1 0
52594 M END
52595 $$$$
52596
52597 RDKit 2D
52598
52599 17 17 0 0 0 0 0 0 0 0999 V2000
52600 3.7326 2.3717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52601 3.6925 0.8722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52602 2.3739 0.1572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52603 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52604 3.6123 -2.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52605 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52606 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52607 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52608 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52609 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52610 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52611 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52612 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52613 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52614 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52615 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52616 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52617 1 2 1 0
52618 2 3 1 0
52619 3 4 1 0
52620 4 5 1 6
52621 4 6 1 0
52622 6 7 1 0
52623 7 8 2 0
52624 7 9 2 0
52625 7 10 1 0
52626 10 11 2 0
52627 11 12 1 0
52628 12 13 2 0
52629 13 14 1 0
52630 14 15 2 0
52631 15 16 1 0
52632 16 17 3 0
52633 15 10 1 0
52634 M END
52635 $$$$
52636
52637 RDKit 2D
52638
52639 18 18 0 0 0 0 0 0 0 0999 V2000
52640 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52641 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52642 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52643 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52644 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52645 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52646 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52647 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52648 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52649 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52650 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52651 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52652 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52653 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52654 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52655 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52656 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52657 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52658 1 2 3 0
52659 2 3 1 0
52660 3 4 2 0
52661 4 5 1 0
52662 5 6 2 0
52663 6 7 1 0
52664 7 8 2 0
52665 8 9 1 0
52666 9 10 2 0
52667 9 11 2 0
52668 9 12 1 0
52669 12 13 1 0
52670 13 14 1 6
52671 14 15 1 0
52672 13 16 1 0
52673 16 17 2 0
52674 16 18 1 0
52675 8 3 1 0
52676 M END
52677 $$$$
52678
52679 RDKit 2D
52680
52681 19 19 0 0 0 0 0 0 0 0999 V2000
52682 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52683 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52684 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52685 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52686 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52687 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52688 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52689 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52690 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52691 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52692 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52693 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52694 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52695 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52696 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52697 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52698 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52699 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52700 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52701 1 2 1 0
52702 2 3 1 0
52703 2 4 1 0
52704 2 5 1 0
52705 5 6 1 6
52706 6 7 1 0
52707 5 8 1 0
52708 8 9 1 0
52709 9 10 2 0
52710 9 11 2 0
52711 9 12 1 0
52712 12 13 2 0
52713 13 14 1 0
52714 14 15 2 0
52715 15 16 1 0
52716 16 17 2 0
52717 17 18 1 0
52718 18 19 3 0
52719 17 12 1 0
52720 M END
52721 $$$$
52722
52723 RDKit 2D
52724
52725 18 18 0 0 0 0 0 0 0 0999 V2000
52726 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52727 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52728 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52729 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52730 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52731 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52732 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52733 -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52734 -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52735 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52736 -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52737 -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52738 -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52739 -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52740 -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52741 -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52742 -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52743 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52744 1 2 1 0
52745 2 3 1 0
52746 2 4 1 0
52747 4 5 1 6
52748 5 6 1 0
52749 4 7 1 0
52750 7 8 1 0
52751 8 9 2 0
52752 8 10 2 0
52753 8 11 1 0
52754 11 12 2 0
52755 12 13 1 0
52756 13 14 2 0
52757 14 15 1 0
52758 15 16 2 0
52759 16 17 1 0
52760 17 18 3 0
52761 16 11 1 0
52762 M END
52763 $$$$
52764
52765 RDKit 2D
52766
52767 19 19 0 0 0 0 0 0 0 0999 V2000
52768 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52769 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52770 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52771 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52772 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52773 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52774 2.7825 1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52775 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52776 -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52777 -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52778 -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52779 -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52780 -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52781 -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52782 -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52783 -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52784 -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52785 -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52786 -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52787 1 2 1 0
52788 2 3 1 0
52789 2 4 1 0
52790 5 4 1 6
52791 5 6 1 0
52792 6 7 1 0
52793 5 8 1 0
52794 8 9 1 0
52795 9 10 2 0
52796 9 11 2 0
52797 9 12 1 0
52798 12 13 2 0
52799 13 14 1 0
52800 14 15 2 0
52801 15 16 1 0
52802 16 17 2 0
52803 17 18 1 0
52804 18 19 3 0
52805 17 12 1 0
52806 M END
52807 $$$$
52808
52809 RDKit 2D
52810
52811 19 19 0 0 0 0 0 0 0 0999 V2000
52812 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52813 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52814 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52815 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52816 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52817 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52818 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52819 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52820 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52821 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52822 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52823 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52824 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52825 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52826 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52827 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52828 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52829 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52830 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52831 1 2 1 0
52832 2 3 1 0
52833 3 4 1 0
52834 5 4 1 6
52835 5 6 1 0
52836 6 7 1 0
52837 5 8 1 0
52838 8 9 1 0
52839 9 10 2 0
52840 9 11 2 0
52841 9 12 1 0
52842 12 13 2 0
52843 13 14 1 0
52844 14 15 2 0
52845 15 16 1 0
52846 16 17 2 0
52847 17 18 1 0
52848 18 19 3 0
52849 17 12 1 0
52850 M END
52851 $$$$
52852
52853 RDKit 2D
52854
52855 18 18 0 0 0 0 0 0 0 0999 V2000
52856 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52857 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52858 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52859 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52860 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52861 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52862 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52863 -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52864 -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52865 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52866 -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52867 -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52868 -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52869 -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52870 -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52871 -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52872 -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52873 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52874 1 2 1 0
52875 2 3 1 0
52876 4 3 1 6
52877 4 5 1 0
52878 5 6 1 0
52879 4 7 1 0
52880 7 8 1 0
52881 8 9 2 0
52882 8 10 2 0
52883 8 11 1 0
52884 11 12 2 0
52885 12 13 1 0
52886 13 14 2 0
52887 14 15 1 0
52888 15 16 2 0
52889 16 17 1 0
52890 17 18 3 0
52891 16 11 1 0
52892 M END
52893 $$$$
52894
52895 RDKit 2D
52896
52897 17 17 0 0 0 0 0 0 0 0999 V2000
52898 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52899 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52900 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52901 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52902 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52903 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52904 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52905 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52906 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52907 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52908 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52909 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52910 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52911 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52912 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52913 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52914 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52915 1 2 1 0
52916 3 2 1 6
52917 3 4 1 0
52918 4 5 1 0
52919 3 6 1 0
52920 6 7 1 0
52921 7 8 2 0
52922 7 9 2 0
52923 7 10 1 0
52924 10 11 2 0
52925 11 12 1 0
52926 12 13 2 0
52927 13 14 1 0
52928 14 15 2 0
52929 15 16 1 0
52930 16 17 3 0
52931 15 10 1 0
52932 M END
52933 $$$$
52934
52935 RDKit 2D
52936
52937 22 23 0 0 0 0 0 0 0 0999 V2000
52938 -0.6750 -2.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52939 -1.9143 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52940 -3.1537 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52941 -4.5051 -1.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52942 -5.7444 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52943 -5.6323 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52944 -4.2808 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52945 -3.0415 0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52946 -1.6900 1.1524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52947 -2.3407 2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52948 -1.0392 -0.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52949 -0.3385 1.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52950 0.9008 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52951 0.7886 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52952 2.0279 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52953 2.2523 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52954 3.4916 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52955 3.3794 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52956 4.6187 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52957 5.9702 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52958 6.0824 0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52959 4.8431 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52960 1 2 3 0
52961 2 3 1 0
52962 3 4 2 0
52963 4 5 1 0
52964 5 6 2 0
52965 6 7 1 0
52966 7 8 2 0
52967 8 9 1 0
52968 9 10 2 0
52969 9 11 2 0
52970 9 12 1 0
52971 12 13 1 0
52972 13 14 1 1
52973 14 15 1 0
52974 13 16 1 0
52975 16 17 1 0
52976 17 18 2 0
52977 18 19 1 0
52978 19 20 2 0
52979 20 21 1 0
52980 21 22 2 0
52981 8 3 1 0
52982 22 17 1 0
52983 M END
52984 $$$$
52985
52986 RDKit 2D
52987
52988 16 16 0 0 0 0 0 0 0 0999 V2000
52989 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52990 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52991 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52992 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52993 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
52994 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
52995 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52996 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
52997 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52998 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
52999 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53000 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53001 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53002 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53003 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53004 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53005 2 1 1 6
53006 2 3 1 0
53007 3 4 1 0
53008 2 5 1 0
53009 5 6 1 0
53010 6 7 2 0
53011 6 8 2 0
53012 6 9 1 0
53013 9 10 2 0
53014 10 11 1 0
53015 11 12 2 0
53016 12 13 1 0
53017 13 14 2 0
53018 14 15 1 0
53019 15 16 3 0
53020 14 9 1 0
53021 M END
53022 $$$$
53023
53024 RDKit 2D
53025
53026 21 22 0 0 0 0 0 0 0 0999 V2000
53027 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53028 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53029 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53030 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53031 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53032 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53033 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53034 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53035 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53036 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53037 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53038 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53039 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53040 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53041 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53042 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53043 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53044 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53045 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53046 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53047 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53048 1 2 3 0
53049 2 3 1 0
53050 3 4 2 0
53051 4 5 1 0
53052 5 6 2 0
53053 6 7 1 0
53054 7 8 2 0
53055 8 9 1 0
53056 9 10 2 0
53057 9 11 2 0
53058 9 12 1 0
53059 12 13 1 0
53060 13 14 1 1
53061 14 15 1 0
53062 13 16 1 0
53063 16 17 2 0
53064 17 18 1 0
53065 18 19 2 0
53066 19 20 1 0
53067 20 21 2 0
53068 8 3 1 0
53069 21 16 1 0
53070 M END
53071 $$$$
53072
53073 RDKit 2D
53074
53075 17 17 0 0 0 0 0 0 0 0999 V2000
53076 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53077 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53078 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53079 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53080 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53081 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53082 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53083 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53084 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53085 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53086 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53087 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53088 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53089 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53090 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53091 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53092 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53093 2 1 1 1
53094 2 3 1 0
53095 3 4 1 0
53096 4 5 2 0
53097 4 6 2 0
53098 4 7 1 0
53099 7 8 2 0
53100 8 9 1 0
53101 9 10 2 0
53102 10 11 1 0
53103 11 12 2 0
53104 12 13 1 0
53105 13 14 3 0
53106 2 15 1 0
53107 15 16 2 0
53108 15 17 1 0
53109 12 7 1 0
53110 M END
53111 $$$$
53112
53113 RDKit 2D
53114
53115 22 23 0 0 0 0 0 0 0 0999 V2000
53116 -4.8236 -2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53117 -3.6443 -2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53118 -3.8575 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53119 -5.2500 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53120 -5.4632 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53121 -4.2840 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53122 -2.8915 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53123 -2.6783 0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53124 -1.2858 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53125 -1.0726 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53126 -0.1066 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53127 1.2858 0.1847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53128 0.7281 -1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53129 1.8436 1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53130 2.6783 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53131 2.8915 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53132 4.2840 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53133 5.4632 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53134 5.2500 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53135 3.8575 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53136 3.6443 2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53137 3.4311 3.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53138 1 2 1 0
53139 2 3 1 0
53140 3 4 2 0
53141 4 5 1 0
53142 5 6 2 0
53143 6 7 1 0
53144 7 8 2 0
53145 8 9 1 0
53146 9 10 1 6
53147 9 11 1 0
53148 11 12 1 0
53149 12 13 2 0
53150 12 14 2 0
53151 12 15 1 0
53152 15 16 2 0
53153 16 17 1 0
53154 17 18 2 0
53155 18 19 1 0
53156 19 20 2 0
53157 20 21 1 0
53158 21 22 3 0
53159 8 3 1 0
53160 20 15 1 0
53161 M END
53162 $$$$
53163
53164 RDKit 2D
53165
53166 22 23 0 0 0 0 0 0 0 0999 V2000
53167 -7.5314 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53168 -6.1178 -1.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53169 -4.9765 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53170 -5.2489 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53171 -4.1077 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53172 -2.6941 1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53173 -2.4217 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53174 -1.0080 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53175 -0.7356 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53176 0.1332 0.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53177 1.5468 0.0776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53178 1.0452 -1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53179 2.0485 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53180 2.9605 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53181 3.2329 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53182 4.6465 -2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53183 5.7878 -1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53184 5.5154 0.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53185 4.1017 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53186 3.8293 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53187 3.5569 3.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53188 -3.5629 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53189 1 2 1 0
53190 2 3 1 0
53191 3 4 2 0
53192 4 5 1 0
53193 5 6 2 0
53194 6 7 1 0
53195 7 8 1 0
53196 8 9 1 6
53197 8 10 1 0
53198 10 11 1 0
53199 11 12 2 0
53200 11 13 2 0
53201 11 14 1 0
53202 14 15 2 0
53203 15 16 1 0
53204 16 17 2 0
53205 17 18 1 0
53206 18 19 2 0
53207 19 20 1 0
53208 20 21 3 0
53209 7 22 2 0
53210 22 3 1 0
53211 19 14 1 0
53212 M END
53213 $$$$
53214
53215 RDKit 2D
53216
53217 21 22 0 0 0 0 0 0 0 0999 V2000
53218 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53219 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53220 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53221 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53222 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53223 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53224 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53225 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53226 -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53227 -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53228 -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53229 -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53230 -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53231 -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53232 -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53233 -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53234 -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53235 -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53236 -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53237 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53238 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53239 1 2 1 0
53240 2 3 2 0
53241 3 4 1 0
53242 4 5 2 0
53243 5 6 1 0
53244 6 7 1 6
53245 6 8 1 0
53246 8 9 1 0
53247 9 10 2 0
53248 9 11 2 0
53249 9 12 1 0
53250 12 13 2 0
53251 13 14 1 0
53252 14 15 2 0
53253 15 16 1 0
53254 16 17 2 0
53255 17 18 1 0
53256 18 19 3 0
53257 5 20 1 0
53258 20 21 2 0
53259 21 2 1 0
53260 17 12 1 0
53261 M END
53262 $$$$
53263
53264 RDKit 2D
53265
53266 22 23 0 0 0 0 0 0 0 0999 V2000
53267 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53268 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53269 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53270 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53271 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53272 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53273 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53274 0.3914 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53275 -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53276 -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53277 -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53278 -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53279 -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53280 -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53281 -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53282 -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53283 -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53284 -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53285 -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53286 -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53287 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53288 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53289 1 2 1 0
53290 2 3 1 0
53291 3 4 2 0
53292 4 5 1 0
53293 5 6 2 0
53294 6 7 1 0
53295 7 8 1 6
53296 7 9 1 0
53297 9 10 1 0
53298 10 11 2 0
53299 10 12 2 0
53300 10 13 1 0
53301 13 14 2 0
53302 14 15 1 0
53303 15 16 2 0
53304 16 17 1 0
53305 17 18 2 0
53306 18 19 1 0
53307 19 20 3 0
53308 6 21 1 0
53309 21 22 2 0
53310 22 3 1 0
53311 18 13 1 0
53312 M END
53313 $$$$
53314
53315 RDKit 2D
53316
53317 20 21 0 0 0 0 0 0 0 0999 V2000
53318 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53319 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53320 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53321 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53322 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53323 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53324 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53325 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53326 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53327 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53328 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53329 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53330 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53331 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53332 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53333 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53334 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53335 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53336 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53337 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53338 2 1 1 1
53339 2 3 1 0
53340 3 4 1 0
53341 4 5 2 0
53342 4 6 2 0
53343 4 7 1 0
53344 7 8 2 0
53345 8 9 1 0
53346 9 10 2 0
53347 10 11 1 0
53348 11 12 2 0
53349 12 13 1 0
53350 13 14 3 0
53351 2 15 1 0
53352 15 16 2 0
53353 16 17 1 0
53354 17 18 2 0
53355 18 19 1 0
53356 19 20 2 0
53357 12 7 1 0
53358 20 15 1 0
53359 M END
53360 $$$$
53361
53362 RDKit 2D
53363
53364 24 26 0 0 0 0 0 0 0 0999 V2000
53365 0.0612 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53366 0.3872 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53367 -0.7178 -0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53368 -2.1488 -0.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53369 -1.6990 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53370 -2.5985 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53371 -3.5798 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53372 -3.9058 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53373 -5.3367 2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53374 -6.4417 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53375 -6.1157 -0.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53376 -4.6847 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53377 -4.3588 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53378 -4.0328 -3.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53379 1.8182 0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53380 2.1442 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53381 3.5752 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53382 4.6802 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53383 6.1112 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53384 7.2161 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53385 6.8901 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53386 5.4592 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53387 4.3542 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53388 2.9232 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53389 2 1 1 6
53390 2 3 1 0
53391 3 4 1 0
53392 4 5 2 0
53393 4 6 2 0
53394 4 7 1 0
53395 7 8 2 0
53396 8 9 1 0
53397 9 10 2 0
53398 10 11 1 0
53399 11 12 2 0
53400 12 13 1 0
53401 13 14 3 0
53402 2 15 1 0
53403 15 16 2 0
53404 16 17 1 0
53405 17 18 2 0
53406 18 19 1 0
53407 19 20 2 0
53408 20 21 1 0
53409 21 22 2 0
53410 22 23 1 0
53411 23 24 2 0
53412 12 7 1 0
53413 24 15 1 0
53414 23 18 1 0
53415 M END
53416 $$$$
53417
53418 RDKit 2D
53419
53420 24 26 0 0 0 0 0 0 0 0999 V2000
53421 -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53422 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53423 -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53424 -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53425 -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53426 -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53427 -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53428 -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53429 -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53430 -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53431 -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53432 -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53433 -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53434 -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53435 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53436 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53437 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53438 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53439 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53440 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53441 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53442 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53443 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53444 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53445 2 1 1 1
53446 2 3 1 0
53447 3 4 1 0
53448 4 5 2 0
53449 4 6 2 0
53450 4 7 1 0
53451 7 8 2 0
53452 8 9 1 0
53453 9 10 2 0
53454 10 11 1 0
53455 11 12 2 0
53456 12 13 1 0
53457 13 14 3 0
53458 2 15 1 0
53459 15 16 2 0
53460 16 17 1 0
53461 17 18 2 0
53462 18 19 1 0
53463 19 20 2 0
53464 20 21 1 0
53465 21 22 2 0
53466 22 23 1 0
53467 23 24 2 0
53468 12 7 1 0
53469 24 15 1 0
53470 24 19 1 0
53471 M END
53472 $$$$
53473
53474 RDKit 2D
53475
53476 23 24 0 0 0 0 0 0 0 0999 V2000
53477 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53478 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53479 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53480 -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53481 -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53482 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53483 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53484 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53485 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53486 -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53487 -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53488 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53489 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53490 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53491 -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53492 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53493 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53494 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53495 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53496 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53497 7.0419 0.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53498 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53499 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53500 1 2 3 0
53501 2 3 1 0
53502 3 4 2 0
53503 4 5 1 0
53504 5 6 2 0
53505 6 7 1 0
53506 7 8 2 0
53507 8 9 1 0
53508 9 10 2 0
53509 9 11 2 0
53510 9 12 1 0
53511 13 12 1 6
53512 13 14 1 0
53513 14 15 2 0
53514 14 16 1 0
53515 13 17 1 0
53516 17 18 2 0
53517 18 19 1 0
53518 19 20 2 0
53519 20 21 1 0
53520 20 22 1 0
53521 22 23 2 0
53522 8 3 1 0
53523 23 17 1 0
53524 M END
53525 $$$$
53526
53527 RDKit 2D
53528
53529 22 23 0 0 0 0 0 0 0 0999 V2000
53530 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53531 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53532 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53533 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53534 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53535 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53536 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53537 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53538 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53539 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53540 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53541 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53542 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53543 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53544 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53545 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53546 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53547 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53548 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53549 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53550 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53551 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53552 1 2 3 0
53553 2 3 1 0
53554 3 4 2 0
53555 4 5 1 0
53556 5 6 2 0
53557 6 7 1 0
53558 7 8 2 0
53559 8 9 1 0
53560 9 10 2 0
53561 9 11 2 0
53562 9 12 1 0
53563 13 12 1 6
53564 13 14 1 0
53565 14 15 2 0
53566 14 16 1 0
53567 13 17 1 0
53568 17 18 2 0
53569 18 19 1 0
53570 19 20 2 0
53571 20 21 1 0
53572 21 22 2 0
53573 8 3 1 0
53574 22 17 1 0
53575 M END
53576 $$$$
53577
53578 RDKit 2D
53579
53580 22 23 0 0 0 0 0 0 0 0999 V2000
53581 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53582 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53583 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53584 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53585 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53586 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53587 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53588 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53589 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53590 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53591 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53592 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53593 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53594 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53595 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53596 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53597 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53598 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53599 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53600 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53601 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53602 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53603 1 2 3 0
53604 2 3 1 0
53605 3 4 2 0
53606 4 5 1 0
53607 5 6 2 0
53608 6 7 1 0
53609 7 8 2 0
53610 8 9 1 0
53611 9 10 2 0
53612 9 11 2 0
53613 9 12 1 0
53614 13 12 1 6
53615 13 14 1 0
53616 14 15 2 0
53617 14 16 1 0
53618 13 17 1 0
53619 17 18 2 0
53620 18 19 1 0
53621 19 20 1 0
53622 20 21 2 0
53623 21 22 1 0
53624 8 3 1 0
53625 22 17 1 0
53626 M END
53627 $$$$
53628
53629 RDKit 2D
53630
53631 17 18 0 0 0 0 0 0 0 0999 V2000
53632 -3.9425 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53633 -2.5976 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53634 -1.3499 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53635 -0.0050 -1.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53636 0.6593 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53637 -0.6694 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53638 1.3398 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53639 2.5876 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53640 3.9325 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53641 4.0295 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53642 2.7818 1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53643 1.4369 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53644 0.1891 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53645 -1.0586 2.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53646 -2.5006 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53647 -3.1649 1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53648 -1.6681 1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53649 2 1 1 1
53650 2 3 1 0
53651 3 4 1 0
53652 4 5 2 0
53653 4 6 2 0
53654 4 7 1 0
53655 7 8 2 0
53656 8 9 1 0
53657 9 10 2 0
53658 10 11 1 0
53659 11 12 2 0
53660 12 13 1 0
53661 13 14 3 0
53662 2 15 1 0
53663 15 16 1 0
53664 16 17 1 0
53665 12 7 1 0
53666 17 15 1 0
53667 M END
53668 $$$$
53669
53670 RDKit 2D
53671
53672 22 23 0 0 0 0 0 0 0 0999 V2000
53673 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53674 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53675 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53676 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53677 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53678 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53679 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53680 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53681 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53682 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53683 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53684 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53685 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53686 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53687 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53688 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53689 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53690 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53691 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53692 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53693 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53694 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53695 1 2 3 0
53696 2 3 1 0
53697 3 4 2 0
53698 4 5 1 0
53699 5 6 2 0
53700 6 7 1 0
53701 7 8 2 0
53702 8 9 1 0
53703 9 10 2 0
53704 9 11 2 0
53705 9 12 1 0
53706 13 12 1 6
53707 13 14 1 0
53708 14 15 2 0
53709 14 16 1 0
53710 13 17 1 0
53711 17 18 1 0
53712 18 19 1 0
53713 19 20 1 0
53714 20 21 1 0
53715 21 22 1 0
53716 8 3 1 0
53717 22 17 1 0
53718 M END
53719 $$$$
53720
53721 RDKit 2D
53722
53723 20 21 0 0 0 0 0 0 0 0999 V2000
53724 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53725 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53726 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53727 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53728 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53729 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53730 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53731 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53732 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53733 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53734 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53735 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53736 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53737 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53738 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53739 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53740 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53741 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53742 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53743 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53744 2 1 1 6
53745 2 3 1 0
53746 3 4 1 0
53747 4 5 2 0
53748 4 6 2 0
53749 4 7 1 0
53750 7 8 2 0
53751 8 9 1 0
53752 9 10 2 0
53753 10 11 1 0
53754 11 12 2 0
53755 12 13 1 0
53756 13 14 3 0
53757 2 15 1 0
53758 15 16 1 0
53759 16 17 1 0
53760 17 18 1 0
53761 18 19 1 0
53762 19 20 1 0
53763 12 7 1 0
53764 20 15 1 0
53765 M END
53766 $$$$
53767
53768 RDKit 2D
53769
53770 22 22 0 0 0 0 0 0 0 0999 V2000
53771 3.6722 1.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53772 2.8748 0.2484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53773 3.5763 -1.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53774 5.0753 -1.1328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53775 5.8727 0.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53776 5.7769 -2.4586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53777 1.3758 0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53778 0.5784 -0.9668 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53779 -0.9206 -0.9114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53780 -0.9760 -2.4104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53781 -0.8653 0.5876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53782 -2.4196 -0.8561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53783 -3.2170 -2.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53784 -4.7160 -2.0712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53785 -5.4176 -0.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53786 -4.6201 0.5251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53787 -3.1212 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53788 -2.3237 1.7402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53789 -1.5263 3.0107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53790 0.6742 1.6296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53791 -0.8248 1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53792 1.4716 2.9000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53793 2 1 1 1
53794 2 3 1 0
53795 3 4 1 0
53796 4 5 2 0
53797 4 6 1 0
53798 2 7 1 0
53799 7 8 1 1
53800 8 9 1 0
53801 9 10 2 0
53802 9 11 2 0
53803 9 12 1 0
53804 12 13 2 0
53805 13 14 1 0
53806 14 15 2 0
53807 15 16 1 0
53808 16 17 2 0
53809 17 18 1 0
53810 18 19 3 0
53811 7 20 1 0
53812 20 21 2 0
53813 20 22 1 0
53814 17 12 1 0
53815 M END
53816 $$$$
53817
53818 RDKit 2D
53819
53820 20 20 0 0 0 0 0 0 0 0999 V2000
53821 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53822 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53823 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53824 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53825 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53826 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53827 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53828 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53829 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53830 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53831 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53832 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53833 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53834 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53835 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53836 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53837 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53838 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53839 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53840 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53841 1 2 1 0
53842 2 3 1 0
53843 3 4 1 1
53844 3 5 1 0
53845 5 6 1 1
53846 6 7 1 0
53847 7 8 2 0
53848 7 9 2 0
53849 7 10 1 0
53850 10 11 2 0
53851 11 12 1 0
53852 12 13 2 0
53853 13 14 1 0
53854 14 15 2 0
53855 15 16 1 0
53856 16 17 3 0
53857 5 18 1 0
53858 18 19 2 0
53859 18 20 1 0
53860 15 10 1 0
53861 M END
53862 $$$$
53863
53864 RDKit 2D
53865
53866 21 21 0 0 0 0 0 0 0 0999 V2000
53867 -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53868 -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53869 -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53870 -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53871 -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53872 -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53873 -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53874 -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53875 -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53876 -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53877 -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53878 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53879 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53880 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53881 -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53882 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53883 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53884 3.4456 2.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53885 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53886 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53887 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53888 1 2 3 0
53889 2 3 1 0
53890 3 4 2 0
53891 4 5 1 0
53892 5 6 2 0
53893 6 7 1 0
53894 7 8 2 0
53895 8 9 1 0
53896 9 10 2 0
53897 9 11 2 0
53898 9 12 1 0
53899 13 12 1 6
53900 13 14 1 0
53901 14 15 2 0
53902 14 16 1 0
53903 13 17 1 0
53904 17 18 1 6
53905 17 19 1 0
53906 19 20 2 0
53907 19 21 1 0
53908 8 3 1 0
53909 M END
53910 $$$$
53911
53912 RDKit 2D
53913
53914 21 21 0 0 0 0 0 0 0 0999 V2000
53915 -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53916 -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53917 -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53918 -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53919 -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53920 -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53921 -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53922 -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53923 -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53924 -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53925 -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53926 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53927 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53928 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53929 -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53930 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53931 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53932 3.4456 2.4703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53933 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53934 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53935 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53936 1 2 3 0
53937 2 3 1 0
53938 3 4 2 0
53939 4 5 1 0
53940 5 6 2 0
53941 6 7 1 0
53942 7 8 2 0
53943 8 9 1 0
53944 9 10 2 0
53945 9 11 2 0
53946 9 12 1 0
53947 13 12 1 1
53948 13 14 1 0
53949 14 15 2 0
53950 14 16 1 0
53951 13 17 1 0
53952 17 18 1 1
53953 17 19 1 0
53954 19 20 2 0
53955 19 21 1 0
53956 8 3 1 0
53957 M END
53958 $$$$
53959
53960 RDKit 2D
53961
53962 19 19 0 0 0 0 0 0 0 0999 V2000
53963 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53964 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53965 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53966 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53967 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53968 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
53969 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53970 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53971 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53972 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53973 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53974 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53975 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53976 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53977 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53978 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
53979 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
53980 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53981 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
53982 2 1 1 1
53983 2 3 1 0
53984 2 4 1 0
53985 4 5 1 1
53986 5 6 1 0
53987 6 7 2 0
53988 6 8 2 0
53989 6 9 1 0
53990 9 10 2 0
53991 10 11 1 0
53992 11 12 2 0
53993 12 13 1 0
53994 13 14 2 0
53995 14 15 1 0
53996 15 16 3 0
53997 4 17 1 0
53998 17 18 2 0
53999 17 19 1 0
54000 14 9 1 0
54001 M END
54002 $$$$
54003
54004 RDKit 2D
54005
54006 22 23 0 0 0 0 0 0 0 0999 V2000
54007 -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54008 -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54009 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54010 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54011 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54012 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54013 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54014 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54015 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54016 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54017 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54018 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54019 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54020 -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54021 -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54022 -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54023 -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54024 -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54025 -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54026 -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54027 -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54028 -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54029 2 1 1 1
54030 2 3 1 0
54031 3 4 1 0
54032 4 5 2 0
54033 4 6 2 0
54034 4 7 1 0
54035 7 8 2 0
54036 8 9 1 0
54037 9 10 2 0
54038 10 11 1 0
54039 11 12 2 0
54040 12 13 1 0
54041 13 14 3 0
54042 2 15 1 0
54043 15 16 1 1
54044 15 17 1 0
54045 17 18 2 0
54046 18 19 1 0
54047 19 20 2 0
54048 20 21 1 0
54049 21 22 2 0
54050 12 7 1 0
54051 22 17 1 0
54052 M END
54053 $$$$
54054
54055 RDKit 2D
54056
54057 20 20 0 0 0 0 0 0 0 0999 V2000
54058 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54059 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54060 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54061 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54062 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54063 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54064 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54065 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54066 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54067 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54068 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54069 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54070 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54071 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54072 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54073 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54074 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54075 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54076 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54077 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54078 1 2 1 0
54079 2 3 1 0
54080 3 4 1 6
54081 3 5 1 0
54082 5 6 1 1
54083 6 7 1 0
54084 7 8 2 0
54085 7 9 2 0
54086 7 10 1 0
54087 10 11 2 0
54088 11 12 1 0
54089 12 13 2 0
54090 13 14 1 0
54091 14 15 2 0
54092 15 16 1 0
54093 16 17 3 0
54094 5 18 1 0
54095 18 19 2 0
54096 18 20 1 0
54097 15 10 1 0
54098 M END
54099 $$$$
54100
54101 RDKit 2D
54102
54103 21 21 0 0 0 0 0 0 0 0999 V2000
54104 -0.3621 -2.8449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54105 -1.4733 -1.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54106 -2.5844 -0.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54107 -4.0126 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54108 -5.1238 -0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54109 -4.8067 1.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54110 -3.3785 1.6442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54111 -2.2673 0.6365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54112 -0.8391 1.0950 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54113 -1.2976 2.5232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54114 -0.3806 -0.3332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54115 0.5891 1.5534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54116 1.7003 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54117 1.3832 -0.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54118 -0.0450 -1.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54119 2.4943 -1.9280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54120 3.1285 1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54121 3.4456 2.4703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54122 4.2396 -0.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54123 3.9226 -1.4695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54124 5.6679 0.4551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54125 1 2 3 0
54126 2 3 1 0
54127 3 4 2 0
54128 4 5 1 0
54129 5 6 2 0
54130 6 7 1 0
54131 7 8 2 0
54132 8 9 1 0
54133 9 10 2 0
54134 9 11 2 0
54135 9 12 1 0
54136 13 12 1 6
54137 13 14 1 0
54138 14 15 2 0
54139 14 16 1 0
54140 13 17 1 0
54141 17 18 1 1
54142 17 19 1 0
54143 19 20 2 0
54144 19 21 1 0
54145 8 3 1 0
54146 M END
54147 $$$$
54148
54149 RDKit 2D
54150
54151 19 19 0 0 0 0 0 0 0 0999 V2000
54152 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54153 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54154 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54155 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54156 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54157 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54158 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54159 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54160 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54161 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54162 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54163 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54164 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54165 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54166 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54167 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54168 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54169 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54170 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54171 2 1 1 6
54172 2 3 1 0
54173 2 4 1 0
54174 4 5 1 1
54175 5 6 1 0
54176 6 7 2 0
54177 6 8 2 0
54178 6 9 1 0
54179 9 10 2 0
54180 10 11 1 0
54181 11 12 2 0
54182 12 13 1 0
54183 13 14 2 0
54184 14 15 1 0
54185 15 16 3 0
54186 4 17 1 0
54187 17 18 2 0
54188 17 19 1 0
54189 14 9 1 0
54190 M END
54191 $$$$
54192
54193 RDKit 2D
54194
54195 18 18 0 0 0 0 0 0 0 0999 V2000
54196 3.3443 1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54197 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54198 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54199 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54200 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54201 4.9451 -0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54202 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54203 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54204 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54205 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54206 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54207 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54208 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54209 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54210 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54211 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54212 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54213 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54214 2 1 1 1
54215 2 3 1 0
54216 2 4 1 0
54217 4 5 1 6
54218 5 6 1 0
54219 4 7 1 0
54220 7 8 1 0
54221 8 9 2 0
54222 8 10 2 0
54223 8 11 1 0
54224 11 12 2 0
54225 12 13 1 0
54226 13 14 2 0
54227 14 15 1 0
54228 15 16 2 0
54229 16 17 1 0
54230 17 18 3 0
54231 16 11 1 0
54232 M END
54233 $$$$
54234
54235 RDKit 2D
54236
54237 23 24 0 0 0 0 0 0 0 0999 V2000
54238 0.1699 -2.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54239 -1.2294 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54240 -2.6286 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54241 -3.7963 -2.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54242 -5.1956 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54243 -5.4271 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54244 -4.2594 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54245 -2.8602 0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54246 -1.6925 1.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54247 -2.6340 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54248 -0.7510 0.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54249 -0.5248 2.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54250 0.8744 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54251 2.0421 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54252 3.4414 2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54253 1.1060 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54254 -0.0617 -0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54255 2.5052 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54256 2.7368 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54257 4.1360 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54258 5.3037 -1.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54259 5.0722 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54260 3.6729 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54261 1 2 3 0
54262 2 3 1 0
54263 3 4 2 0
54264 4 5 1 0
54265 5 6 2 0
54266 6 7 1 0
54267 7 8 2 0
54268 8 9 1 0
54269 9 10 2 0
54270 9 11 2 0
54271 9 12 1 0
54272 12 13 1 0
54273 13 14 1 1
54274 14 15 1 0
54275 13 16 1 0
54276 16 17 1 6
54277 16 18 1 0
54278 18 19 2 0
54279 19 20 1 0
54280 20 21 2 0
54281 21 22 1 0
54282 22 23 2 0
54283 8 3 1 0
54284 23 18 1 0
54285 M END
54286 $$$$
54287
54288 RDKit 2D
54289
54290 22 23 0 0 0 0 0 0 0 0999 V2000
54291 -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54292 -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54293 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54294 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54295 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54296 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54297 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54298 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54299 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54300 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54301 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54302 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54303 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54304 -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54305 -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54306 -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54307 -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54308 -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54309 -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54310 -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54311 -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54312 -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54313 2 1 1 1
54314 2 3 1 0
54315 3 4 1 0
54316 4 5 2 0
54317 4 6 2 0
54318 4 7 1 0
54319 7 8 2 0
54320 8 9 1 0
54321 9 10 2 0
54322 10 11 1 0
54323 11 12 2 0
54324 12 13 1 0
54325 13 14 3 0
54326 2 15 1 0
54327 15 16 1 6
54328 15 17 1 0
54329 17 18 2 0
54330 18 19 1 0
54331 19 20 2 0
54332 20 21 1 0
54333 21 22 2 0
54334 12 7 1 0
54335 22 17 1 0
54336 M END
54337 $$$$
54338
54339 RDKit 2D
54340
54341 20 20 0 0 0 0 0 0 0 0999 V2000
54342 -4.5591 -0.8649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54343 -3.0715 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54344 -2.4940 -2.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54345 -2.1613 0.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54346 -1.2511 1.3276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54347 -0.9690 -0.7749 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54348 0.4154 -0.1975 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54349 -0.1621 1.1869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54350 0.9928 -1.5819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54351 1.7998 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54352 1.9919 1.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54353 3.3763 2.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54354 4.5686 1.5349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54355 4.3765 0.0472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54356 2.9921 -0.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54357 2.8000 -2.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54358 2.6079 -3.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54359 -3.3536 1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54360 -3.1615 2.5331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54361 -4.7380 0.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54362 1 2 1 0
54363 2 3 1 0
54364 2 4 1 0
54365 4 5 1 1
54366 4 6 1 0
54367 6 7 1 0
54368 7 8 2 0
54369 7 9 2 0
54370 7 10 1 0
54371 10 11 2 0
54372 11 12 1 0
54373 12 13 2 0
54374 13 14 1 0
54375 14 15 2 0
54376 15 16 1 0
54377 16 17 3 0
54378 4 18 1 0
54379 18 19 2 0
54380 18 20 1 0
54381 15 10 1 0
54382 M END
54383 $$$$
54384
54385 RDKit 2D
54386
54387 20 20 0 0 0 0 0 0 0 0999 V2000
54388 1.8672 3.0682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54389 2.4877 1.7025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54390 1.6152 0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54391 2.2357 -0.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54392 2.8561 -2.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54393 0.8700 -1.5037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54394 -0.3501 -0.6313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54395 -1.2226 -1.8514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54396 0.5223 0.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54397 -1.5703 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54398 -1.4248 1.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54399 -2.6450 2.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54400 -4.0106 1.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54401 -4.1561 0.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54402 -2.9360 -0.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54403 -3.0815 -1.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54404 -3.2270 -3.3651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54405 3.6013 -0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54406 4.8215 -1.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54407 3.7468 1.2301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54408 1 2 2 0
54409 2 3 1 0
54410 3 4 1 0
54411 4 5 1 1
54412 4 6 1 0
54413 6 7 1 0
54414 7 8 2 0
54415 7 9 2 0
54416 7 10 1 0
54417 10 11 2 0
54418 11 12 1 0
54419 12 13 2 0
54420 13 14 1 0
54421 14 15 2 0
54422 15 16 1 0
54423 16 17 3 0
54424 4 18 1 0
54425 18 19 2 0
54426 18 20 1 0
54427 15 10 1 0
54428 M END
54429 $$$$
54430
54431 RDKit 2D
54432
54433 20 20 0 0 0 0 0 0 0 0999 V2000
54434 3.8687 0.7726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54435 3.5020 -0.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54436 3.1354 -2.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54437 4.9565 -1.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54438 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54439 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54440 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54441 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54442 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54443 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54444 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54445 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54446 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54447 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54448 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54449 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54450 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54451 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54452 0.1834 1.4944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54453 2.6827 2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54454 1 2 1 0
54455 2 3 1 0
54456 2 4 1 0
54457 2 5 1 0
54458 5 6 1 6
54459 6 7 1 0
54460 7 8 2 0
54461 7 9 2 0
54462 7 10 1 0
54463 10 11 2 0
54464 11 12 1 0
54465 12 13 2 0
54466 13 14 1 0
54467 14 15 2 0
54468 15 16 1 0
54469 16 17 3 0
54470 5 18 1 0
54471 18 19 2 0
54472 18 20 1 0
54473 15 10 1 0
54474 M END
54475 $$$$
54476
54477 RDKit 2D
54478
54479 18 18 0 0 0 0 0 0 0 0999 V2000
54480 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54481 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54482 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54483 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54484 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54485 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54486 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54487 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54488 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54489 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54490 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54491 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54492 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54493 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54494 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54495 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54496 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54497 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54498 2 1 1 6
54499 2 3 1 0
54500 3 4 1 0
54501 4 5 2 0
54502 4 6 2 0
54503 4 7 1 0
54504 7 8 2 0
54505 8 9 1 0
54506 9 10 2 0
54507 10 11 1 0
54508 11 12 2 0
54509 12 13 1 0
54510 13 14 3 0
54511 2 15 1 0
54512 15 16 1 0
54513 15 17 1 0
54514 15 18 1 0
54515 12 7 1 0
54516 M END
54517 $$$$
54518
54519 RDKit 2D
54520
54521 19 19 0 0 0 0 0 0 0 0999 V2000
54522 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54523 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54524 4.0391 -2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54525 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54526 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54527 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54528 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54529 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54530 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54531 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54532 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54533 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54534 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54535 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54536 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54537 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54538 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54539 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54540 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54541 1 2 1 0
54542 2 3 1 0
54543 2 4 1 0
54544 4 5 1 6
54545 5 6 1 0
54546 6 7 2 0
54547 6 8 2 0
54548 6 9 1 0
54549 9 10 2 0
54550 10 11 1 0
54551 11 12 2 0
54552 12 13 1 0
54553 13 14 2 0
54554 14 15 1 0
54555 15 16 3 0
54556 4 17 1 0
54557 17 18 2 0
54558 17 19 1 0
54559 14 9 1 0
54560 M END
54561 $$$$
54562
54563 RDKit 2D
54564
54565 17 17 0 0 0 0 0 0 0 0999 V2000
54566 3.6909 1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54567 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54568 1.1067 1.1794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54569 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54570 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54571 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54572 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54573 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54574 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54575 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54576 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54577 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54578 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54579 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54580 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54581 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54582 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54583 1 2 1 0
54584 2 3 1 0
54585 2 4 1 0
54586 4 5 1 1
54587 4 6 1 0
54588 6 7 1 0
54589 7 8 2 0
54590 7 9 2 0
54591 7 10 1 0
54592 10 11 2 0
54593 11 12 1 0
54594 12 13 2 0
54595 13 14 1 0
54596 14 15 2 0
54597 15 16 1 0
54598 16 17 3 0
54599 15 10 1 0
54600 M END
54601 $$$$
54602
54603 RDKit 2D
54604
54605 19 19 0 0 0 0 0 0 0 0999 V2000
54606 5.8131 0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54607 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54608 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54609 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54610 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54611 -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54612 -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54613 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54614 -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54615 -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54616 -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54617 -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54618 -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54619 -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54620 -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54621 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54622 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54623 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54624 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54625 1 2 3 0
54626 2 3 1 0
54627 4 3 1 6
54628 4 5 1 0
54629 5 6 1 0
54630 6 7 2 0
54631 6 8 2 0
54632 6 9 1 0
54633 9 10 2 0
54634 10 11 1 0
54635 11 12 2 0
54636 12 13 1 0
54637 13 14 2 0
54638 14 15 1 0
54639 15 16 3 0
54640 4 17 1 0
54641 17 18 2 0
54642 17 19 1 0
54643 14 9 1 0
54644 M END
54645 $$$$
54646
54647 RDKit 2D
54648
54649 19 19 0 0 0 0 0 0 0 0999 V2000
54650 5.8131 0.3277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54651 4.6108 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54652 3.4085 -1.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54653 2.0306 -0.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54654 0.8283 -1.7704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54655 -0.5496 -1.1777 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54656 -1.1423 -2.5556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54657 0.0431 0.2002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54658 -1.9275 -0.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54659 -3.1298 -1.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54660 -4.5077 -0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54661 -4.6833 0.6005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54662 -3.4811 1.4974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54663 -2.1031 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54664 -0.9009 1.8016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54665 0.3014 2.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54666 1.8550 0.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54667 0.4771 1.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54668 3.0573 1.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54669 1 2 3 0
54670 2 3 1 0
54671 4 3 1 6
54672 4 5 1 0
54673 5 6 1 0
54674 6 7 2 0
54675 6 8 2 0
54676 6 9 1 0
54677 9 10 2 0
54678 10 11 1 0
54679 11 12 2 0
54680 12 13 1 0
54681 13 14 2 0
54682 14 15 1 0
54683 15 16 3 0
54684 4 17 1 0
54685 17 18 2 0
54686 17 19 1 0
54687 14 9 1 0
54688 M END
54689 $$$$
54690
54691 RDKit 2D
54692
54693 20 20 0 0 0 0 0 0 0 0999 V2000
54694 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54695 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54696 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54697 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54698 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54699 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54700 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54701 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54702 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54703 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54704 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54705 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54706 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54707 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54708 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54709 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54710 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54711 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54712 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54713 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54714 1 2 3 0
54715 2 3 1 0
54716 3 4 2 0
54717 4 5 1 0
54718 5 6 2 0
54719 6 7 1 0
54720 7 8 2 0
54721 8 9 1 0
54722 9 10 2 0
54723 9 11 2 0
54724 9 12 1 0
54725 12 13 1 0
54726 13 14 2 0
54727 13 15 1 0
54728 15 16 1 0
54729 16 17 1 1
54730 16 18 1 0
54731 18 19 2 0
54732 18 20 1 0
54733 8 3 1 0
54734 M END
54735 $$$$
54736
54737 RDKit 2D
54738
54739 20 20 0 0 0 0 0 0 0 0999 V2000
54740 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54741 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54742 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54743 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54744 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54745 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54746 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54747 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54748 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54749 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54750 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54751 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54752 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54753 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54754 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54755 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54756 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54757 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54758 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54759 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54760 1 2 3 0
54761 2 3 1 0
54762 3 4 2 0
54763 4 5 1 0
54764 5 6 2 0
54765 6 7 1 0
54766 7 8 2 0
54767 8 9 1 0
54768 9 10 2 0
54769 9 11 2 0
54770 9 12 1 0
54771 12 13 1 0
54772 13 14 1 1
54773 14 15 1 0
54774 15 16 1 0
54775 15 17 2 0
54776 13 18 1 0
54777 18 19 2 0
54778 18 20 1 0
54779 8 3 1 0
54780 M END
54781 $$$$
54782
54783 RDKit 2D
54784
54785 20 20 0 0 0 0 0 0 0 0999 V2000
54786 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54787 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54788 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54789 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54790 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54791 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54792 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54793 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54794 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54795 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54796 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54797 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54798 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54799 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54800 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54801 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54802 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54803 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54804 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54805 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54806 1 2 3 0
54807 2 3 1 0
54808 3 4 2 0
54809 4 5 1 0
54810 5 6 2 0
54811 6 7 1 0
54812 7 8 2 0
54813 8 9 1 0
54814 9 10 2 0
54815 9 11 2 0
54816 9 12 1 0
54817 12 13 1 0
54818 13 14 2 0
54819 13 15 1 0
54820 15 16 1 0
54821 16 17 1 1
54822 16 18 1 0
54823 18 19 2 0
54824 18 20 1 0
54825 8 3 1 0
54826 M END
54827 $$$$
54828
54829 RDKit 2D
54830
54831 20 20 0 0 0 0 0 0 0 0999 V2000
54832 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54833 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54834 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54835 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54836 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54837 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54838 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54839 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54840 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54841 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54842 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54843 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54844 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54845 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54846 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54847 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54848 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54849 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54850 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54851 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54852 1 2 3 0
54853 2 3 1 0
54854 3 4 2 0
54855 4 5 1 0
54856 5 6 2 0
54857 6 7 1 0
54858 7 8 2 0
54859 8 9 1 0
54860 9 10 2 0
54861 9 11 2 0
54862 9 12 1 0
54863 12 13 1 0
54864 13 14 1 1
54865 14 15 1 0
54866 15 16 1 0
54867 15 17 2 0
54868 13 18 1 0
54869 18 19 2 0
54870 18 20 1 0
54871 8 3 1 0
54872 M END
54873 $$$$
54874
54875 RDKit 2D
54876
54877 20 20 0 0 0 0 0 0 0 0999 V2000
54878 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54879 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54880 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54881 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54882 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54883 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54884 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54885 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54886 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54887 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54888 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54889 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54890 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54891 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54892 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54893 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54894 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54895 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54896 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54897 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54898 1 2 3 0
54899 2 3 1 0
54900 3 4 2 0
54901 4 5 1 0
54902 5 6 2 0
54903 6 7 1 0
54904 7 8 2 0
54905 8 9 1 0
54906 9 10 2 0
54907 9 11 2 0
54908 9 12 1 0
54909 12 13 1 0
54910 13 14 2 0
54911 13 15 1 0
54912 15 16 1 0
54913 16 17 1 1
54914 16 18 1 0
54915 18 19 2 0
54916 18 20 1 0
54917 8 3 1 0
54918 M END
54919 $$$$
54920
54921 RDKit 2D
54922
54923 20 20 0 0 0 0 0 0 0 0999 V2000
54924 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54925 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54926 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54927 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54928 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54929 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54930 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54931 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54932 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54933 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54934 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54935 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54936 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54937 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54938 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54939 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54940 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54941 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54942 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54943 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54944 1 2 3 0
54945 2 3 1 0
54946 3 4 2 0
54947 4 5 1 0
54948 5 6 2 0
54949 6 7 1 0
54950 7 8 2 0
54951 8 9 1 0
54952 9 10 2 0
54953 9 11 2 0
54954 9 12 1 0
54955 12 13 1 0
54956 13 14 1 1
54957 14 15 1 0
54958 15 16 1 0
54959 15 17 2 0
54960 13 18 1 0
54961 18 19 2 0
54962 18 20 1 0
54963 8 3 1 0
54964 M END
54965 $$$$
54966
54967 RDKit 2D
54968
54969 20 20 0 0 0 0 0 0 0 0999 V2000
54970 -0.7495 -2.9443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54971 -1.8455 -1.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54972 -2.9415 -0.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54973 -4.3764 -1.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54974 -5.4724 -0.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54975 -5.1335 1.1521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54976 -3.6986 1.5892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54977 -2.6026 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54978 -1.1677 1.0022 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
54979 -1.6049 2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54980 -0.7306 -0.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54981 0.2671 1.4394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54982 1.3632 0.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54983 1.0243 -1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54984 2.7980 0.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54985 3.8941 -0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54986 3.5552 -1.6329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
54987 5.3289 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
54988 5.6678 1.7266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54989 6.4250 -0.7587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
54990 1 2 3 0
54991 2 3 1 0
54992 3 4 2 0
54993 4 5 1 0
54994 5 6 2 0
54995 6 7 1 0
54996 7 8 2 0
54997 8 9 1 0
54998 9 10 2 0
54999 9 11 2 0
55000 9 12 1 0
55001 12 13 1 0
55002 13 14 2 0
55003 13 15 1 0
55004 15 16 1 0
55005 16 17 1 1
55006 16 18 1 0
55007 18 19 2 0
55008 18 20 1 0
55009 8 3 1 0
55010 M END
55011 $$$$
55012
55013 RDKit 2D
55014
55015 20 20 0 0 0 0 0 0 0 0999 V2000
55016 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55017 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55018 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55019 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55020 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55021 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55022 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55023 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55024 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55025 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55026 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55027 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55028 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55029 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55030 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55031 5.7922 0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55032 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55033 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55034 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55035 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55036 1 2 3 0
55037 2 3 1 0
55038 3 4 2 0
55039 4 5 1 0
55040 5 6 2 0
55041 6 7 1 0
55042 7 8 2 0
55043 8 9 1 0
55044 9 10 2 0
55045 9 11 2 0
55046 9 12 1 0
55047 12 13 1 0
55048 13 14 1 1
55049 14 15 1 0
55050 15 16 1 0
55051 15 17 2 0
55052 13 18 1 0
55053 18 19 2 0
55054 18 20 1 0
55055 8 3 1 0
55056 M END
55057 $$$$
55058
55059 RDKit 2D
55060
55061 20 20 0 0 0 0 0 0 0 0999 V2000
55062 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55063 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55064 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55065 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55066 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55067 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55068 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55069 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55070 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55071 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55072 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55073 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55074 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55075 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55076 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55077 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55078 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55079 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55080 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55081 2.7748 -1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55082 1 2 3 0
55083 2 3 1 0
55084 3 4 2 0
55085 4 5 1 0
55086 5 6 2 0
55087 6 7 1 0
55088 7 8 2 0
55089 8 9 1 0
55090 9 10 2 0
55091 9 11 2 0
55092 9 12 1 0
55093 12 13 1 0
55094 13 14 1 1
55095 14 15 1 0
55096 15 16 2 0
55097 15 17 1 0
55098 13 18 1 0
55099 18 19 2 0
55100 18 20 1 0
55101 8 3 1 0
55102 M END
55103 $$$$
55104
55105 RDKit 2D
55106
55107 21 21 0 0 0 0 0 0 0 0999 V2000
55108 5.1379 -1.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55109 4.1900 -0.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55110 3.2421 0.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55111 5.3526 0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55112 3.0274 -1.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55113 1.6253 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55114 0.4627 -1.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55115 -0.9394 -1.1650 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55116 -1.4723 -2.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55117 -0.4066 0.2371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55118 -2.3416 -0.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55119 -3.5042 -1.5800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55120 -4.9063 -1.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55121 -5.1459 0.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55122 -3.9833 1.3815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55123 -2.5812 0.8486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55124 -1.4186 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55125 -0.2560 2.7443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55126 1.3857 0.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55127 -0.0165 1.2636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55128 2.5483 1.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55129 1 2 1 0
55130 2 3 1 0
55131 2 4 1 0
55132 2 5 1 0
55133 6 5 1 6
55134 6 7 1 0
55135 7 8 1 0
55136 8 9 2 0
55137 8 10 2 0
55138 8 11 1 0
55139 11 12 2 0
55140 12 13 1 0
55141 13 14 2 0
55142 14 15 1 0
55143 15 16 2 0
55144 16 17 1 0
55145 17 18 3 0
55146 6 19 1 0
55147 19 20 2 0
55148 19 21 1 0
55149 16 11 1 0
55150 M END
55151 $$$$
55152
55153 RDKit 2D
55154
55155 20 20 0 0 0 0 0 0 0 0999 V2000
55156 5.7922 -0.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55157 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55158 4.1714 1.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55159 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55160 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55161 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55162 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55163 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55164 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55165 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55166 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55167 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55168 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55169 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55170 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55171 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55172 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55173 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55174 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55175 2.7748 1.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55176 1 2 1 0
55177 2 3 1 0
55178 2 4 1 0
55179 5 4 1 6
55180 5 6 1 0
55181 6 7 1 0
55182 7 8 2 0
55183 7 9 2 0
55184 7 10 1 0
55185 10 11 2 0
55186 11 12 1 0
55187 12 13 2 0
55188 13 14 1 0
55189 14 15 2 0
55190 15 16 1 0
55191 16 17 3 0
55192 5 18 1 0
55193 18 19 2 0
55194 18 20 1 0
55195 15 10 1 0
55196 M END
55197 $$$$
55198
55199 RDKit 2D
55200
55201 21 21 0 0 0 0 0 0 0 0999 V2000
55202 7.4917 -0.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55203 6.0785 0.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55204 5.8075 1.9385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55205 4.9364 -0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55206 3.5232 -0.0063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55207 2.3811 -0.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55208 2.6522 -2.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55209 0.9679 -0.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55210 0.6969 0.9995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55211 -0.1742 -1.4482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55212 -1.5874 -0.9453 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55213 -2.0903 -2.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55214 -1.0845 0.4679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55215 -3.0005 -0.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55216 -4.1427 -1.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55217 -5.5558 -0.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55218 -5.8269 0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55219 -4.6848 1.5358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55220 -3.2716 1.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55221 -2.1295 2.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55222 -0.9874 2.9777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55223 1 2 1 0
55224 2 3 2 0
55225 2 4 1 0
55226 4 5 1 0
55227 5 6 1 0
55228 6 7 1 6
55229 6 8 1 0
55230 8 9 2 0
55231 8 10 1 0
55232 10 11 1 0
55233 11 12 2 0
55234 11 13 2 0
55235 11 14 1 0
55236 14 15 2 0
55237 15 16 1 0
55238 16 17 2 0
55239 17 18 1 0
55240 18 19 2 0
55241 19 20 1 0
55242 20 21 3 0
55243 19 14 1 0
55244 M END
55245 $$$$
55246
55247 RDKit 2D
55248
55249 21 21 0 0 0 0 0 0 0 0999 V2000
55250 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55251 5.4198 -0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55252 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55253 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55254 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55255 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55256 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55257 -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55258 -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55259 -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55260 -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55261 -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55262 -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55263 -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55264 -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55265 -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55266 -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55267 -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55268 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55269 2.1901 1.9985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55270 -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55271 1 2 1 0
55272 2 3 2 0
55273 2 4 1 0
55274 4 5 1 0
55275 6 5 1 6
55276 6 7 1 0
55277 7 8 1 0
55278 8 9 2 0
55279 8 10 2 0
55280 8 11 1 0
55281 11 12 2 0
55282 12 13 1 0
55283 13 14 2 0
55284 14 15 1 0
55285 15 16 2 0
55286 16 17 1 0
55287 17 18 3 0
55288 6 19 1 0
55289 19 20 1 0
55290 19 21 2 0
55291 16 11 1 0
55292 M END
55293 $$$$
55294
55295 RDKit 2D
55296
55297 21 21 0 0 0 0 0 0 0 0999 V2000
55298 -1.1477 -2.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55299 -2.2770 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55300 -3.4063 -0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55301 -4.8259 -1.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55302 -5.9552 -0.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55303 -5.6648 1.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55304 -4.2451 1.4929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55305 -3.1159 0.5056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55306 -1.6962 0.9900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55307 -2.1805 2.4096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55308 -1.2119 -0.4297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55309 -0.2765 1.4743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55310 0.8527 0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55311 0.5623 -0.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55312 2.2724 0.9713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55313 3.4016 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55314 4.8213 0.4683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55315 5.1117 1.9400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55316 5.9506 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55317 5.6602 -1.9906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55318 7.3702 -0.0347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55319 1 2 3 0
55320 2 3 1 0
55321 3 4 2 0
55322 4 5 1 0
55323 5 6 2 0
55324 6 7 1 0
55325 7 8 2 0
55326 8 9 1 0
55327 9 10 2 0
55328 9 11 2 0
55329 9 12 1 0
55330 12 13 1 0
55331 13 14 2 0
55332 13 15 1 0
55333 15 16 1 0
55334 16 17 1 0
55335 17 18 1 6
55336 17 19 1 0
55337 19 20 2 0
55338 19 21 1 0
55339 8 3 1 0
55340 M END
55341 $$$$
55342
55343 RDKit 2D
55344
55345 21 21 0 0 0 0 0 0 0 0999 V2000
55346 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55347 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55348 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55349 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55350 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55351 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55352 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55353 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55354 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55355 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55356 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55357 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55358 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55359 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55360 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55361 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55362 6.5065 -0.7262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55363 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55364 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55365 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55366 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55367 1 2 3 0
55368 2 3 1 0
55369 3 4 2 0
55370 4 5 1 0
55371 5 6 2 0
55372 6 7 1 0
55373 7 8 2 0
55374 8 9 1 0
55375 9 10 2 0
55376 9 11 2 0
55377 9 12 1 0
55378 12 13 1 0
55379 13 14 1 1
55380 14 15 1 0
55381 15 16 1 0
55382 16 17 1 0
55383 16 18 2 0
55384 13 19 1 0
55385 19 20 2 0
55386 19 21 1 0
55387 8 3 1 0
55388 M END
55389 $$$$
55390
55391 RDKit 2D
55392
55393 23 23 0 0 0 0 0 0 0 0999 V2000
55394 -1.2988 -2.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55395 0.0688 -2.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55396 0.2190 -0.6447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55397 -0.9985 0.2316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55398 -0.8483 1.7240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55399 -2.3661 -0.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55400 -3.5835 0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55401 -4.9511 -0.1245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55402 -5.1013 -1.6170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55403 -6.1685 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55404 -6.0183 2.2442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55405 -7.5361 0.1356 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55406 1.5866 -0.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55407 0.9704 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55408 2.2027 -1.3961 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55409 2.9541 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55410 3.1043 2.0801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55411 4.4719 2.6963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55412 5.6893 1.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55413 5.5392 0.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55414 4.1716 -0.2887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55415 4.0214 -1.7811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55416 3.8712 -3.2736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55417 1 2 1 0
55418 2 3 1 0
55419 3 4 1 0
55420 4 5 2 0
55421 4 6 1 0
55422 6 7 1 0
55423 7 8 1 0
55424 8 9 1 6
55425 8 10 1 0
55426 10 11 2 0
55427 10 12 1 0
55428 3 13 1 0
55429 13 14 2 0
55430 13 15 2 0
55431 13 16 1 0
55432 16 17 2 0
55433 17 18 1 0
55434 18 19 2 0
55435 19 20 1 0
55436 20 21 2 0
55437 21 22 1 0
55438 22 23 3 0
55439 21 16 1 0
55440 M END
55441 $$$$
55442
55443 RDKit 2D
55444
55445 23 23 0 0 0 0 0 0 0 0999 V2000
55446 8.3373 0.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55447 7.2107 -0.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55448 5.7897 0.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55449 4.6631 -0.5633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55450 4.9574 -2.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55451 3.2422 -0.0828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55452 2.1155 -1.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55453 0.6946 -0.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55454 -0.4320 -1.5829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55455 -1.8530 -1.1024 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55456 -2.3335 -2.5234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55457 -1.3725 0.3185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55458 -3.2739 -0.6219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55459 -4.4006 -1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55460 -5.8215 -1.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55461 -6.1158 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55462 -4.9892 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55463 -3.5683 0.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55464 -2.4416 1.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55465 -1.3150 2.8296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55466 0.4003 0.8782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55467 -1.0207 1.3587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55468 1.5269 1.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55469 1 2 1 0
55470 2 3 1 0
55471 3 4 1 0
55472 4 5 2 0
55473 4 6 1 0
55474 6 7 1 0
55475 8 7 1 6
55476 8 9 1 0
55477 9 10 1 0
55478 10 11 2 0
55479 10 12 2 0
55480 10 13 1 0
55481 13 14 2 0
55482 14 15 1 0
55483 15 16 2 0
55484 16 17 1 0
55485 17 18 2 0
55486 18 19 1 0
55487 19 20 3 0
55488 8 21 1 0
55489 21 22 2 0
55490 21 23 1 0
55491 18 13 1 0
55492 M END
55493 $$$$
55494
55495 RDKit 2D
55496
55497 22 22 0 0 0 0 0 0 0 0999 V2000
55498 7.5864 0.2229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55499 6.1513 0.6594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55500 5.0557 -0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55501 5.3952 -1.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55502 3.6206 0.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55503 2.5251 -0.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55504 1.0900 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55505 -0.0056 -1.5413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55506 -1.4407 -1.1047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55507 -1.8772 -2.5398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55508 -1.0041 0.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55509 -2.8757 -0.6682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55510 -3.9713 -1.6928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55511 -5.4064 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55512 -5.7459 0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55513 -4.6503 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55514 -3.2152 0.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55515 -2.1197 1.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55516 -1.0241 2.8420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55517 0.7505 0.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55518 -0.6846 1.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55519 1.8461 1.9689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55520 1 2 1 0
55521 2 3 1 0
55522 3 4 2 0
55523 3 5 1 0
55524 5 6 1 0
55525 7 6 1 6
55526 7 8 1 0
55527 8 9 1 0
55528 9 10 2 0
55529 9 11 2 0
55530 9 12 1 0
55531 12 13 2 0
55532 13 14 1 0
55533 14 15 2 0
55534 15 16 1 0
55535 16 17 2 0
55536 17 18 1 0
55537 18 19 3 0
55538 7 20 1 0
55539 20 21 2 0
55540 20 22 1 0
55541 17 12 1 0
55542 M END
55543 $$$$
55544
55545 RDKit 2D
55546
55547 21 21 0 0 0 0 0 0 0 0999 V2000
55548 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55549 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55550 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55551 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55552 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55553 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55554 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55555 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55556 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55557 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55558 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55559 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55560 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55561 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55562 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55563 5.4198 0.3077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55564 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55565 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55566 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55567 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55568 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55569 1 2 3 0
55570 2 3 1 0
55571 3 4 2 0
55572 4 5 1 0
55573 5 6 2 0
55574 6 7 1 0
55575 7 8 2 0
55576 8 9 1 0
55577 9 10 2 0
55578 9 11 2 0
55579 9 12 1 0
55580 12 13 1 0
55581 13 14 1 1
55582 14 15 1 0
55583 15 16 1 0
55584 16 17 2 0
55585 16 18 1 0
55586 13 19 1 0
55587 19 20 2 0
55588 19 21 1 0
55589 8 3 1 0
55590 M END
55591 $$$$
55592
55593 RDKit 2D
55594
55595 20 20 0 0 0 0 0 0 0 0999 V2000
55596 2.1782 2.0628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55597 1.0891 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55598 1.4378 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55599 2.8756 -0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55600 3.9647 0.1764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55601 5.4025 -0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55602 5.7512 -1.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55603 6.4916 0.7803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55604 0.3487 -1.4589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55605 -1.0891 -1.0314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55606 -1.5166 -2.4692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55607 -0.6616 0.4064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55608 -2.5269 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55609 -3.6160 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55610 -5.0538 -1.2078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55611 -5.4025 0.2511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55612 -4.3134 1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55613 -2.8756 0.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55614 -1.7865 1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55615 -0.6973 2.9178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55616 1 2 2 0
55617 3 2 1 6
55618 3 4 1 0
55619 4 5 1 0
55620 5 6 1 0
55621 6 7 2 0
55622 6 8 1 0
55623 3 9 1 0
55624 9 10 1 0
55625 10 11 2 0
55626 10 12 2 0
55627 10 13 1 0
55628 13 14 2 0
55629 14 15 1 0
55630 15 16 2 0
55631 16 17 1 0
55632 17 18 2 0
55633 18 19 1 0
55634 19 20 3 0
55635 18 13 1 0
55636 M END
55637 $$$$
55638
55639 RDKit 2D
55640
55641 22 22 0 0 0 0 0 0 0 0999 V2000
55642 -0.8233 -2.7385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55643 -1.9985 -1.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55644 -3.1737 -0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55645 -4.5685 -1.4258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55646 -5.7437 -0.4937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55647 -5.5240 0.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55648 -4.1292 1.5418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55649 -2.9540 0.6097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55650 -1.5591 1.1613 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55651 -2.1108 2.5562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55652 -1.0074 -0.2336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55653 -0.1642 1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55654 1.0110 0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55655 2.4058 1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55656 3.5810 0.4003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55657 4.9759 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55658 6.1511 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55659 5.9314 -1.4640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55660 7.5460 0.5715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55661 0.7913 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55662 -0.6036 -1.2547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55663 1.9665 -1.6352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55664 1 2 3 0
55665 2 3 1 0
55666 3 4 2 0
55667 4 5 1 0
55668 5 6 2 0
55669 6 7 1 0
55670 7 8 2 0
55671 8 9 1 0
55672 9 10 2 0
55673 9 11 2 0
55674 9 12 1 0
55675 12 13 1 0
55676 13 14 1 1
55677 14 15 1 0
55678 15 16 1 0
55679 16 17 1 0
55680 17 18 2 0
55681 17 19 1 0
55682 13 20 1 0
55683 20 21 2 0
55684 20 22 1 0
55685 8 3 1 0
55686 M END
55687 $$$$
55688
55689 RDKit 2D
55690
55691 21 21 0 0 0 0 0 0 0 0999 V2000
55692 7.6525 2.1068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55693 6.8200 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55694 5.3231 0.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55695 4.4905 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55696 2.9937 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55697 2.1611 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55698 0.6643 -1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55699 -0.1683 -2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55700 0.4960 -3.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55701 -1.6651 -2.4955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55702 -2.3294 -1.1506 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55703 -3.6743 -1.8149 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55704 -0.9845 -0.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55705 -2.9937 0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55706 -4.4905 0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55707 -5.1548 1.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55708 -4.3223 2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55709 -2.8254 2.7869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55710 -2.1611 1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55711 -0.6643 1.3449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55712 0.8326 1.2477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55713 1 2 1 0
55714 2 3 1 0
55715 3 4 1 0
55716 4 5 1 0
55717 5 6 1 0
55718 6 7 1 0
55719 7 8 1 0
55720 8 9 1 1
55721 8 10 1 0
55722 10 11 1 0
55723 11 12 2 0
55724 11 13 2 0
55725 11 14 1 0
55726 14 15 2 0
55727 15 16 1 0
55728 16 17 2 0
55729 17 18 1 0
55730 18 19 2 0
55731 19 20 1 0
55732 20 21 3 0
55733 19 14 1 0
55734 M END
55735 $$$$
55736
55737 RDKit 2D
55738
55739 20 20 0 0 0 0 0 0 0 0999 V2000
55740 7.0565 1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55741 5.5579 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55742 4.8648 0.3406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55743 3.3662 0.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55744 2.6731 -1.0545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55745 1.1745 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55746 0.4814 -2.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55747 1.2868 -3.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55748 -1.0172 -2.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55749 -1.8227 -1.2491 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55750 -3.0881 -2.0546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55751 -0.5573 -0.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55752 -2.6282 0.0163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55753 -4.1268 -0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55754 -4.9322 1.2168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55755 -4.2391 2.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55756 -2.7405 2.6119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55757 -1.9350 1.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55758 -0.4364 1.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55759 1.0622 1.4763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55760 1 2 1 0
55761 2 3 1 0
55762 3 4 1 0
55763 4 5 1 0
55764 5 6 1 0
55765 6 7 1 0
55766 7 8 1 1
55767 7 9 1 0
55768 9 10 1 0
55769 10 11 2 0
55770 10 12 2 0
55771 10 13 1 0
55772 13 14 2 0
55773 14 15 1 0
55774 15 16 2 0
55775 16 17 1 0
55776 17 18 2 0
55777 18 19 1 0
55778 19 20 3 0
55779 18 13 1 0
55780 M END
55781 $$$$
55782
55783 RDKit 2D
55784
55785 19 19 0 0 0 0 0 0 0 0999 V2000
55786 5.6842 2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55787 5.1505 1.0378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55788 3.6696 0.7992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55789 3.1358 -0.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55790 1.6549 -0.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55791 1.1212 -2.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55792 2.0683 -3.4063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55793 -0.3597 -2.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55794 -1.3068 -1.3187 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55795 -2.4700 -2.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55796 -0.1437 -0.3715 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55797 -2.2540 -0.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55798 -3.7349 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55799 -4.6820 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55800 -4.1483 2.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55801 -2.6674 2.4095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55802 -1.7202 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55803 -0.2393 1.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55804 1.2416 1.7237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55805 1 2 1 0
55806 2 3 1 0
55807 3 4 1 0
55808 4 5 1 0
55809 5 6 1 0
55810 6 7 1 1
55811 6 8 1 0
55812 8 9 1 0
55813 9 10 2 0
55814 9 11 2 0
55815 9 12 1 0
55816 12 13 2 0
55817 13 14 1 0
55818 14 15 2 0
55819 15 16 1 0
55820 16 17 2 0
55821 17 18 1 0
55822 18 19 3 0
55823 17 12 1 0
55824 M END
55825 $$$$
55826
55827 RDKit 2D
55828
55829 21 21 0 0 0 0 0 0 0 0999 V2000
55830 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55831 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55832 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55833 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55834 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55835 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55836 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55837 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55838 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55839 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55840 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55841 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55842 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55843 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55844 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55845 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55846 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55847 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55848 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55849 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55850 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55851 1 2 3 0
55852 2 3 1 0
55853 3 4 2 0
55854 4 5 1 0
55855 5 6 2 0
55856 6 7 1 0
55857 7 8 2 0
55858 8 9 1 0
55859 9 10 2 0
55860 9 11 2 0
55861 9 12 1 0
55862 12 13 1 0
55863 13 14 1 0
55864 14 15 1 0
55865 15 16 1 0
55866 16 17 1 0
55867 17 18 1 1
55868 17 19 1 0
55869 19 20 2 0
55870 19 21 1 0
55871 8 3 1 0
55872 M END
55873 $$$$
55874
55875 RDKit 2D
55876
55877 21 21 0 0 0 0 0 0 0 0999 V2000
55878 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55879 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55880 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55881 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55882 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55883 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55884 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55885 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55886 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55887 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55888 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55889 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55890 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55891 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55892 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55893 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55894 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55895 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55896 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55897 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55898 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55899 1 2 3 0
55900 2 3 1 0
55901 3 4 2 0
55902 4 5 1 0
55903 5 6 2 0
55904 6 7 1 0
55905 7 8 2 0
55906 8 9 1 0
55907 9 10 2 0
55908 9 11 2 0
55909 9 12 1 0
55910 12 13 1 0
55911 13 14 1 1
55912 14 15 1 0
55913 15 16 1 0
55914 16 17 1 0
55915 17 18 1 0
55916 13 19 1 0
55917 19 20 2 0
55918 19 21 1 0
55919 8 3 1 0
55920 M END
55921 $$$$
55922
55923 RDKit 2D
55924
55925 21 21 0 0 0 0 0 0 0 0999 V2000
55926 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55927 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55928 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55929 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55930 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55931 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55932 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55933 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55934 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55935 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55936 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55937 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55938 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55939 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55940 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55941 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55942 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55943 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55944 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55945 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55946 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55947 1 2 3 0
55948 2 3 1 0
55949 3 4 2 0
55950 4 5 1 0
55951 5 6 2 0
55952 6 7 1 0
55953 7 8 2 0
55954 8 9 1 0
55955 9 10 2 0
55956 9 11 2 0
55957 9 12 1 0
55958 12 13 1 0
55959 13 14 1 0
55960 14 15 1 0
55961 15 16 1 0
55962 16 17 1 0
55963 17 18 1 1
55964 17 19 1 0
55965 19 20 2 0
55966 19 21 1 0
55967 8 3 1 0
55968 M END
55969 $$$$
55970
55971 RDKit 2D
55972
55973 21 21 0 0 0 0 0 0 0 0999 V2000
55974 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55975 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55976 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55977 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55978 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55979 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55980 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55981 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55982 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
55983 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55984 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55985 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55986 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55987 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55988 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55989 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55990 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55991 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
55992 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
55993 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55994 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
55995 1 2 3 0
55996 2 3 1 0
55997 3 4 2 0
55998 4 5 1 0
55999 5 6 2 0
56000 6 7 1 0
56001 7 8 2 0
56002 8 9 1 0
56003 9 10 2 0
56004 9 11 2 0
56005 9 12 1 0
56006 12 13 1 0
56007 13 14 1 1
56008 14 15 1 0
56009 15 16 1 0
56010 16 17 1 0
56011 17 18 1 0
56012 13 19 1 0
56013 19 20 2 0
56014 19 21 1 0
56015 8 3 1 0
56016 M END
56017 $$$$
56018
56019 RDKit 2D
56020
56021 21 21 0 0 0 0 0 0 0 0999 V2000
56022 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56023 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56024 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56025 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56026 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56027 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56028 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56029 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56030 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56031 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56032 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56033 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56034 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56035 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56036 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56037 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56038 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56039 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56040 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56041 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56042 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56043 1 2 3 0
56044 2 3 1 0
56045 3 4 2 0
56046 4 5 1 0
56047 5 6 2 0
56048 6 7 1 0
56049 7 8 2 0
56050 8 9 1 0
56051 9 10 2 0
56052 9 11 2 0
56053 9 12 1 0
56054 12 13 1 0
56055 13 14 1 0
56056 14 15 1 0
56057 15 16 1 0
56058 16 17 1 0
56059 17 18 1 1
56060 17 19 1 0
56061 19 20 2 0
56062 19 21 1 0
56063 8 3 1 0
56064 M END
56065 $$$$
56066
56067 RDKit 2D
56068
56069 21 21 0 0 0 0 0 0 0 0999 V2000
56070 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56071 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56072 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56073 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56074 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56075 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56076 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56077 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56078 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56079 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56080 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56081 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56082 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56083 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56084 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56085 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56086 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56087 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56088 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56089 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56090 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56091 1 2 3 0
56092 2 3 1 0
56093 3 4 2 0
56094 4 5 1 0
56095 5 6 2 0
56096 6 7 1 0
56097 7 8 2 0
56098 8 9 1 0
56099 9 10 2 0
56100 9 11 2 0
56101 9 12 1 0
56102 12 13 1 0
56103 13 14 1 1
56104 14 15 1 0
56105 15 16 1 0
56106 16 17 1 0
56107 17 18 1 0
56108 13 19 1 0
56109 19 20 2 0
56110 19 21 1 0
56111 8 3 1 0
56112 M END
56113 $$$$
56114
56115 RDKit 2D
56116
56117 21 21 0 0 0 0 0 0 0 0999 V2000
56118 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56119 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56120 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56121 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56122 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56123 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56124 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56125 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56126 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56127 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56128 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56129 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56130 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56131 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56132 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56133 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56134 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56135 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56136 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56137 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56138 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56139 1 2 3 0
56140 2 3 1 0
56141 3 4 2 0
56142 4 5 1 0
56143 5 6 2 0
56144 6 7 1 0
56145 7 8 2 0
56146 8 9 1 0
56147 9 10 2 0
56148 9 11 2 0
56149 9 12 1 0
56150 12 13 1 0
56151 13 14 1 0
56152 14 15 1 0
56153 15 16 1 0
56154 16 17 1 0
56155 17 18 1 1
56156 17 19 1 0
56157 19 20 2 0
56158 19 21 1 0
56159 8 3 1 0
56160 M END
56161 $$$$
56162
56163 RDKit 2D
56164
56165 21 21 0 0 0 0 0 0 0 0999 V2000
56166 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56167 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56168 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56169 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56170 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56171 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56172 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56173 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56174 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56175 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56176 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56177 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56178 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56179 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56180 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56181 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56182 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56183 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56184 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56185 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56186 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56187 1 2 3 0
56188 2 3 1 0
56189 3 4 2 0
56190 4 5 1 0
56191 5 6 2 0
56192 6 7 1 0
56193 7 8 2 0
56194 8 9 1 0
56195 9 10 2 0
56196 9 11 2 0
56197 9 12 1 0
56198 12 13 1 0
56199 13 14 1 1
56200 14 15 1 0
56201 15 16 1 0
56202 16 17 1 0
56203 17 18 1 0
56204 13 19 1 0
56205 19 20 2 0
56206 19 21 1 0
56207 8 3 1 0
56208 M END
56209 $$$$
56210
56211 RDKit 2D
56212
56213 21 21 0 0 0 0 0 0 0 0999 V2000
56214 -1.5971 -2.9425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56215 -2.7431 -1.9746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56216 -3.8890 -1.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56217 -5.3002 -1.5152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56218 -6.4461 -0.5473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56219 -6.1809 0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56220 -4.7697 1.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56221 -3.6237 0.4697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56222 -2.2125 0.9781 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56223 -2.7210 2.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56224 -1.7041 -0.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56225 -0.8013 1.4866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56226 0.3446 0.5187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56227 1.7558 1.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56228 2.9017 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56229 4.3129 0.5677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56230 5.4588 -0.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56231 5.1936 -1.8766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56232 6.8700 0.1082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56233 7.1353 1.5846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56234 8.0160 -0.8597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56235 1 2 3 0
56236 2 3 1 0
56237 3 4 2 0
56238 4 5 1 0
56239 5 6 2 0
56240 6 7 1 0
56241 7 8 2 0
56242 8 9 1 0
56243 9 10 2 0
56244 9 11 2 0
56245 9 12 1 0
56246 12 13 1 0
56247 13 14 1 0
56248 14 15 1 0
56249 15 16 1 0
56250 16 17 1 0
56251 17 18 1 1
56252 17 19 1 0
56253 19 20 2 0
56254 19 21 1 0
56255 8 3 1 0
56256 M END
56257 $$$$
56258
56259 RDKit 2D
56260
56261 21 21 0 0 0 0 0 0 0 0999 V2000
56262 -0.6474 -2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56263 -1.7862 -1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56264 -2.9251 -0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56265 -4.3399 -1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56266 -5.4788 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56267 -5.2027 1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56268 -3.7879 1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56269 -2.6490 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56270 -1.2341 1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56271 -1.7323 2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56272 -0.7360 -0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56273 0.1807 1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56274 1.3196 0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56275 2.7344 1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56276 3.8733 0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56277 5.2881 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56278 6.4270 -0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56279 7.8418 0.2032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56280 1.0435 -0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56281 -0.3714 -1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56282 2.1824 -1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56283 1 2 3 0
56284 2 3 1 0
56285 3 4 2 0
56286 4 5 1 0
56287 5 6 2 0
56288 6 7 1 0
56289 7 8 2 0
56290 8 9 1 0
56291 9 10 2 0
56292 9 11 2 0
56293 9 12 1 0
56294 12 13 1 0
56295 13 14 1 1
56296 14 15 1 0
56297 15 16 1 0
56298 16 17 1 0
56299 17 18 1 0
56300 13 19 1 0
56301 19 20 2 0
56302 19 21 1 0
56303 8 3 1 0
56304 M END
56305 $$$$
56306
56307 RDKit 2D
56308
56309 20 20 0 0 0 0 0 0 0 0999 V2000
56310 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56311 5.6733 -0.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56312 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56313 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56314 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56315 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56316 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56317 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56318 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56319 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56320 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56321 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56322 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56323 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56324 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56325 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56326 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56327 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56328 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56329 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56330 1 2 1 0
56331 2 3 1 0
56332 3 4 1 0
56333 5 4 1 6
56334 5 6 1 0
56335 6 7 1 0
56336 7 8 2 0
56337 7 9 2 0
56338 7 10 1 0
56339 10 11 2 0
56340 11 12 1 0
56341 12 13 2 0
56342 13 14 1 0
56343 14 15 2 0
56344 15 16 1 0
56345 16 17 3 0
56346 5 18 1 0
56347 18 19 2 0
56348 18 20 1 0
56349 15 10 1 0
56350 M END
56351 $$$$
56352
56353 RDKit 2D
56354
56355 18 18 0 0 0 0 0 0 0 0999 V2000
56356 5.1931 2.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56357 3.7729 1.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56358 3.4811 0.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56359 2.0610 -0.3663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56360 1.7692 -1.8376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56361 2.8975 -2.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56362 0.3491 -2.3206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56363 -0.7792 -1.3322 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56364 -1.7676 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56365 0.2092 -0.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56366 -1.9075 -0.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56367 -3.3277 -0.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56368 -4.4560 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56369 -4.1642 1.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56370 -2.7441 2.1159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56371 -1.6157 1.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56372 -0.1956 1.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56373 1.2245 2.0934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56374 1 2 1 0
56375 2 3 1 0
56376 3 4 1 0
56377 4 5 1 0
56378 5 6 1 1
56379 5 7 1 0
56380 7 8 1 0
56381 8 9 2 0
56382 8 10 2 0
56383 8 11 1 0
56384 11 12 2 0
56385 12 13 1 0
56386 13 14 2 0
56387 14 15 1 0
56388 15 16 2 0
56389 16 17 1 0
56390 17 18 3 0
56391 16 11 1 0
56392 M END
56393 $$$$
56394
56395 RDKit 2D
56396
56397 23 23 0 0 0 0 0 0 0 0999 V2000
56398 -1.1535 -3.4264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56399 -2.2782 -2.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56400 -3.4029 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56401 -4.8248 -1.9192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56402 -5.9495 -0.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56403 -5.6523 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56404 -4.2305 1.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56405 -3.1057 0.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56406 -1.6839 0.5067 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56407 -2.1617 1.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56408 -1.2061 -0.9152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56409 -0.2620 0.9845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56410 0.8627 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56411 2.2846 0.4698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56412 3.4093 -0.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56413 4.8312 -0.0449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56414 5.1283 1.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56415 5.9559 -1.0374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56416 5.6587 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56417 7.3778 -0.5596 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56418 0.0351 2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56419 -1.0896 3.4472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56420 1.4570 2.9325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56421 1 2 3 0
56422 2 3 1 0
56423 3 4 2 0
56424 4 5 1 0
56425 5 6 2 0
56426 6 7 1 0
56427 7 8 2 0
56428 8 9 1 0
56429 9 10 2 0
56430 9 11 2 0
56431 9 12 1 0
56432 12 13 1 0
56433 13 14 1 0
56434 14 15 1 0
56435 15 16 1 0
56436 16 17 1 6
56437 16 18 1 0
56438 18 19 2 0
56439 18 20 1 0
56440 12 21 1 0
56441 21 22 2 0
56442 21 23 1 0
56443 8 3 1 0
56444 M END
56445 $$$$
56446
56447 RDKit 2D
56448
56449 23 23 0 0 0 0 0 0 0 0999 V2000
56450 -0.3304 1.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56451 1.1640 1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56452 2.6583 1.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56453 3.2927 2.7815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56454 4.7870 2.9117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56455 5.6470 1.6827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56456 5.0126 0.3234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56457 3.5182 0.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56458 2.8839 -1.1660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56459 4.2431 -1.8004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56460 1.5246 -0.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56461 2.2495 -2.5253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56462 0.7551 -2.6555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56463 0.1207 -4.0148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56464 -0.1048 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56465 -1.5992 -1.5567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56466 -2.4591 -0.3277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56467 -3.9534 -0.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56468 -4.8134 0.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56469 -4.1790 2.1304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56470 -6.3077 0.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56471 -6.9421 -0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56472 -7.1677 1.8699 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56473 1 2 3 0
56474 2 3 1 0
56475 3 4 2 0
56476 4 5 1 0
56477 5 6 2 0
56478 6 7 1 0
56479 7 8 2 0
56480 8 9 1 0
56481 9 10 2 0
56482 9 11 2 0
56483 9 12 1 0
56484 12 13 2 3
56485 13 14 1 0
56486 13 15 1 0
56487 15 16 1 0
56488 16 17 1 0
56489 17 18 1 0
56490 18 19 1 0
56491 19 20 1 1
56492 19 21 1 0
56493 21 22 2 0
56494 21 23 1 0
56495 8 3 1 0
56496 M END
56497 $$$$
56498
56499 RDKit 2D
56500
56501 23 23 0 0 0 0 0 0 0 0999 V2000
56502 -2.0604 -2.9100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56503 -3.2266 -1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56504 -4.3928 -1.0232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56505 -5.7929 -1.5614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56506 -6.9591 -0.6181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56507 -6.7252 0.8636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56508 -5.3251 1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56509 -4.1589 0.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56510 -2.7588 0.9967 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56511 -3.2971 2.3968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56512 -2.2205 -0.4034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56513 -1.3587 1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56514 -0.1925 0.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56515 -0.4264 -0.8900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56516 1.2076 1.1299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56517 2.3738 0.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56518 3.7739 0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56519 4.9401 -0.2187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56520 6.3402 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56521 6.5741 1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56522 7.5064 -0.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56523 7.2725 -2.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56524 8.9065 -0.0855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56525 1 2 3 0
56526 2 3 1 0
56527 3 4 2 0
56528 4 5 1 0
56529 5 6 2 0
56530 6 7 1 0
56531 7 8 2 0
56532 8 9 1 0
56533 9 10 2 0
56534 9 11 2 0
56535 9 12 1 0
56536 12 13 1 0
56537 13 14 2 0
56538 13 15 1 0
56539 15 16 1 0
56540 16 17 1 0
56541 17 18 1 0
56542 18 19 1 0
56543 19 20 1 6
56544 19 21 1 0
56545 21 22 2 0
56546 21 23 1 0
56547 8 3 1 0
56548 M END
56549 $$$$
56550
56551 RDKit 2D
56552
56553 23 23 0 0 0 0 0 0 0 0999 V2000
56554 -1.4365 -2.8019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56555 -2.5593 -1.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56556 -3.6822 -0.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56557 -5.1049 -1.2878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56558 -6.2278 -0.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56559 -5.9278 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56560 -4.5050 1.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56561 -3.3822 0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56562 -1.9594 1.1321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56563 -2.4345 2.5549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56564 -1.4843 -0.2907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56565 -0.5367 1.6072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56566 0.5862 0.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56567 2.0089 1.0876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56568 3.1318 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56569 4.5545 0.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56570 5.6774 -0.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56571 7.1001 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56572 7.4001 1.5183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56573 8.2230 -0.9460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56574 0.2862 -0.8572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56575 -1.1366 -1.3322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56576 1.4090 -1.8518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56577 1 2 3 0
56578 2 3 1 0
56579 3 4 2 0
56580 4 5 1 0
56581 5 6 2 0
56582 6 7 1 0
56583 7 8 2 0
56584 8 9 1 0
56585 9 10 2 0
56586 9 11 2 0
56587 9 12 1 0
56588 12 13 1 0
56589 13 14 1 1
56590 14 15 1 0
56591 15 16 1 0
56592 16 17 1 0
56593 17 18 1 0
56594 18 19 2 0
56595 18 20 1 0
56596 13 21 1 0
56597 21 22 2 0
56598 21 23 1 0
56599 8 3 1 0
56600 M END
56601 $$$$
56602
56603 RDKit 2D
56604
56605 19 19 0 0 0 0 0 0 0 0999 V2000
56606 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56607 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56608 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56609 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56610 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56611 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56612 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56613 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56614 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56615 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56616 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56617 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56618 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56619 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56620 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56621 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56622 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56623 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56624 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56625 1 2 1 0
56626 2 3 1 0
56627 4 3 1 6
56628 4 5 1 0
56629 5 6 1 0
56630 6 7 2 0
56631 6 8 2 0
56632 6 9 1 0
56633 9 10 2 0
56634 10 11 1 0
56635 11 12 2 0
56636 12 13 1 0
56637 13 14 2 0
56638 14 15 1 0
56639 15 16 3 0
56640 4 17 1 0
56641 17 18 2 0
56642 17 19 1 0
56643 14 9 1 0
56644 M END
56645 $$$$
56646
56647 RDKit 2D
56648
56649 22 23 0 0 0 0 0 0 0 0999 V2000
56650 -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56651 -1.7953 2.3675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56652 -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56653 -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56654 -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56655 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56656 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56657 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56658 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56659 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56660 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56661 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56662 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56663 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56664 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56665 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56666 -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56667 -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56668 -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56669 -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56670 -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56671 -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56672 1 2 1 0
56673 2 3 1 0
56674 4 3 1 6
56675 4 5 1 0
56676 5 6 1 0
56677 6 7 2 0
56678 6 8 2 0
56679 6 9 1 0
56680 9 10 2 0
56681 10 11 1 0
56682 11 12 2 0
56683 12 13 1 0
56684 13 14 2 0
56685 14 15 1 0
56686 15 16 3 0
56687 4 17 1 0
56688 17 18 2 0
56689 18 19 1 0
56690 19 20 2 0
56691 20 21 1 0
56692 21 22 2 0
56693 14 9 1 0
56694 22 17 1 0
56695 M END
56696 $$$$
56697
56698 RDKit 2D
56699
56700 19 19 0 0 0 0 0 0 0 0999 V2000
56701 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56702 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56703 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56704 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56705 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56706 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56707 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56708 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56709 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56710 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56711 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56712 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56713 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56714 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56715 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56716 6.0411 0.6587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56717 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56718 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56719 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56720 1 2 3 0
56721 2 3 1 0
56722 3 4 2 0
56723 4 5 1 0
56724 5 6 2 0
56725 6 7 1 0
56726 7 8 2 0
56727 8 9 1 0
56728 9 10 2 0
56729 9 11 2 0
56730 9 12 1 0
56731 12 13 1 0
56732 13 14 1 1
56733 14 15 1 0
56734 15 16 1 0
56735 13 17 1 0
56736 17 18 2 0
56737 17 19 1 0
56738 8 3 1 0
56739 M END
56740 $$$$
56741
56742 RDKit 2D
56743
56744 18 18 0 0 0 0 0 0 0 0999 V2000
56745 4.9451 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56746 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56747 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56748 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56749 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56750 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56751 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56752 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56753 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56754 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56755 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56756 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56757 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56758 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56759 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56760 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56761 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56762 3.3443 1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56763 1 2 1 0
56764 3 2 1 6
56765 3 4 1 0
56766 4 5 1 0
56767 5 6 2 0
56768 5 7 2 0
56769 5 8 1 0
56770 8 9 2 0
56771 9 10 1 0
56772 10 11 2 0
56773 11 12 1 0
56774 12 13 2 0
56775 13 14 1 0
56776 14 15 3 0
56777 3 16 1 0
56778 16 17 2 0
56779 16 18 1 0
56780 13 8 1 0
56781 M END
56782 $$$$
56783
56784 RDKit 2D
56785
56786 19 19 0 0 0 0 0 0 0 0999 V2000
56787 4.4742 -1.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56788 3.1950 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56789 1.8770 -1.1756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56790 1.8382 0.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56791 3.1175 1.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56792 4.4355 0.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56793 3.0787 2.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56794 0.5978 -1.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56795 -0.7202 -1.2427 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56796 -1.4364 -2.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56797 -0.0040 0.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56798 -2.0382 -0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56799 -3.3174 -1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56800 -4.6354 -0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56801 -4.6741 0.9059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56802 -3.3949 1.6892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56803 -2.0769 0.9730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56804 -0.7977 1.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56805 0.4815 2.5396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56806 1 2 1 0
56807 3 2 1 6
56808 3 4 1 0
56809 4 5 1 0
56810 5 6 2 0
56811 5 7 1 0
56812 3 8 1 0
56813 8 9 1 0
56814 9 10 2 0
56815 9 11 2 0
56816 9 12 1 0
56817 12 13 2 0
56818 13 14 1 0
56819 14 15 2 0
56820 15 16 1 0
56821 16 17 2 0
56822 17 18 1 0
56823 18 19 3 0
56824 17 12 1 0
56825 M END
56826 $$$$
56827
56828 RDKit 2D
56829
56830 16 16 0 0 0 0 0 0 0 0999 V2000
56831 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56832 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56833 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56834 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56835 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56836 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56837 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56838 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56839 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56840 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56841 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56842 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56843 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56844 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56845 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56846 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56847 1 2 1 0
56848 2 3 1 0
56849 3 4 1 1
56850 3 5 1 0
56851 5 6 1 0
56852 6 7 2 0
56853 6 8 2 0
56854 6 9 1 0
56855 9 10 2 0
56856 10 11 1 0
56857 11 12 2 0
56858 12 13 1 0
56859 13 14 2 0
56860 14 15 1 0
56861 15 16 3 0
56862 14 9 1 0
56863 M END
56864 $$$$
56865
56866 RDKit 2D
56867
56868 21 22 0 0 0 0 0 0 0 0999 V2000
56869 -1.7884 2.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56870 -0.8432 1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56871 -1.3792 0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56872 -0.4339 -1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56873 1.0474 -0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56874 1.2836 -2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56875 0.8111 0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56876 2.5286 -0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56877 3.4739 -1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56878 4.9552 -1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56879 5.4912 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56880 4.5459 0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56881 3.0646 0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56882 2.1194 1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56883 1.1741 3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56884 -2.8604 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56885 -3.3965 -1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56886 -4.8777 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56887 -5.8230 -0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56888 -5.2870 0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56889 -3.8057 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56890 1 2 1 0
56891 3 2 1 6
56892 3 4 1 0
56893 4 5 1 0
56894 5 6 2 0
56895 5 7 2 0
56896 5 8 1 0
56897 8 9 2 0
56898 9 10 1 0
56899 10 11 2 0
56900 11 12 1 0
56901 12 13 2 0
56902 13 14 1 0
56903 14 15 3 0
56904 3 16 1 0
56905 16 17 2 0
56906 17 18 1 0
56907 18 19 2 0
56908 19 20 1 0
56909 20 21 2 0
56910 13 8 1 0
56911 21 16 1 0
56912 M END
56913 $$$$
56914
56915 RDKit 2D
56916
56917 19 19 0 0 0 0 0 0 0 0999 V2000
56918 6.0411 -0.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56919 4.6248 -0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56920 3.4888 -1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56921 2.0725 -0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56922 0.9365 -1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56923 -0.4798 -1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56924 -0.9738 -2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56925 0.0141 0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56926 -1.8961 -0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56927 -3.0321 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56928 -4.4484 -1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56929 -4.7288 0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56930 -3.5929 1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56931 -2.1765 0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56932 -1.0406 1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56933 0.0954 2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56934 1.7921 0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56935 0.3758 1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56936 2.9280 1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56937 1 2 2 0
56938 2 3 1 0
56939 4 3 1 6
56940 4 5 1 0
56941 5 6 1 0
56942 6 7 2 0
56943 6 8 2 0
56944 6 9 1 0
56945 9 10 2 0
56946 10 11 1 0
56947 11 12 2 0
56948 12 13 1 0
56949 13 14 2 0
56950 14 15 1 0
56951 15 16 3 0
56952 4 17 1 0
56953 17 18 2 0
56954 17 19 1 0
56955 14 9 1 0
56956 M END
56957 $$$$
56958
56959 RDKit 2D
56960
56961 23 24 0 0 0 0 0 0 0 0999 V2000
56962 -1.9840 -3.1015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56963 -2.9976 -1.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56964 -4.0111 -0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56965 -5.4755 -1.2149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56966 -6.4891 -0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56967 -6.0383 1.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56968 -4.5739 1.6464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56969 -3.5603 0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56970 -2.0960 0.8656 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
56971 -2.4209 2.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56972 -1.7710 -0.5988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56973 -0.6316 1.1905 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56974 0.3820 0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56975 -0.0688 -1.3459 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
56976 1.8464 0.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56977 2.2972 1.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
56978 2.8600 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56979 4.3244 -0.3711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56980 5.3380 -1.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56981 6.8023 -1.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56982 7.2531 0.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56983 6.2396 1.3845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56984 4.7752 1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
56985 1 2 3 0
56986 2 3 1 0
56987 3 4 2 0
56988 4 5 1 0
56989 5 6 2 0
56990 6 7 1 0
56991 7 8 2 0
56992 8 9 1 0
56993 9 10 2 0
56994 9 11 2 0
56995 9 12 1 0
56996 12 13 1 0
56997 13 14 2 0
56998 13 15 1 0
56999 15 16 1 1
57000 15 17 1 0
57001 17 18 1 0
57002 18 19 2 0
57003 19 20 1 0
57004 20 21 2 0
57005 21 22 1 0
57006 22 23 2 0
57007 8 3 1 0
57008 23 18 1 0
57009 M END
57010 $$$$
57011
57012 RDKit 2D
57013
57014 23 24 0 0 0 0 0 0 0 0999 V2000
57015 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57016 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57017 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57018 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57019 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57020 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57021 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57022 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57023 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57024 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57025 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57026 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57027 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57028 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57029 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57030 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57031 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57032 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57033 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57034 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57035 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57036 2.0489 -1.3365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57037 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57038 1 2 3 0
57039 2 3 1 0
57040 3 4 2 0
57041 4 5 1 0
57042 5 6 2 0
57043 6 7 1 0
57044 7 8 2 0
57045 8 9 1 0
57046 9 10 2 0
57047 9 11 2 0
57048 9 12 1 0
57049 12 13 1 0
57050 13 14 1 1
57051 14 15 1 0
57052 15 16 2 0
57053 16 17 1 0
57054 17 18 2 0
57055 18 19 1 0
57056 19 20 2 0
57057 13 21 1 0
57058 21 22 1 0
57059 21 23 2 0
57060 8 3 1 0
57061 20 15 1 0
57062 M END
57063 $$$$
57064
57065 RDKit 2D
57066
57067 23 24 0 0 0 0 0 0 0 0999 V2000
57068 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57069 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57070 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57071 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57072 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57073 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57074 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57075 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57076 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57077 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57078 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57079 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57080 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57081 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57082 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57083 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57084 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57085 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57086 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57087 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57088 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57089 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57090 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57091 1 2 3 0
57092 2 3 1 0
57093 3 4 2 0
57094 4 5 1 0
57095 5 6 2 0
57096 6 7 1 0
57097 7 8 2 0
57098 8 9 1 0
57099 9 10 2 0
57100 9 11 2 0
57101 9 12 1 0
57102 12 13 1 0
57103 13 14 1 1
57104 14 15 1 0
57105 15 16 2 0
57106 16 17 1 0
57107 17 18 2 0
57108 18 19 1 0
57109 19 20 2 0
57110 13 21 1 0
57111 21 22 2 0
57112 21 23 1 0
57113 8 3 1 0
57114 20 15 1 0
57115 M END
57116 $$$$
57117
57118 RDKit 2D
57119
57120 23 24 0 0 0 0 0 0 0 0999 V2000
57121 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57122 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57123 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57124 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57125 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57126 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57127 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57128 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57129 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57130 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57131 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57132 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57133 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57134 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57135 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57136 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57137 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57138 5.9924 -0.8904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57139 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57140 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57141 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57142 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57143 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57144 1 2 3 0
57145 2 3 1 0
57146 3 4 2 0
57147 4 5 1 0
57148 5 6 2 0
57149 6 7 1 0
57150 7 8 2 0
57151 8 9 1 0
57152 9 10 2 0
57153 9 11 2 0
57154 9 12 1 0
57155 12 13 1 0
57156 13 14 1 1
57157 14 15 1 0
57158 15 16 2 0
57159 16 17 1 0
57160 17 18 2 0
57161 18 19 1 0
57162 19 20 2 0
57163 13 21 1 0
57164 21 22 2 0
57165 21 23 1 0
57166 8 3 1 0
57167 20 15 1 0
57168 M END
57169 $$$$
57170
57171 RDKit 2D
57172
57173 23 24 0 0 0 0 0 0 0 0999 V2000
57174 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57175 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57176 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57177 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57178 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57179 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57180 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57181 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57182 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57183 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57184 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57185 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57186 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57187 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57188 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57189 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57190 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57191 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57192 6.1085 0.6052 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57193 4.8714 1.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57194 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57195 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57196 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57197 1 2 3 0
57198 2 3 1 0
57199 3 4 2 0
57200 4 5 1 0
57201 5 6 2 0
57202 6 7 1 0
57203 7 8 2 0
57204 8 9 1 0
57205 9 10 2 0
57206 9 11 2 0
57207 9 12 1 0
57208 12 13 1 0
57209 13 14 1 1
57210 14 15 1 0
57211 15 16 2 0
57212 16 17 1 0
57213 17 18 2 0
57214 18 19 1 0
57215 19 20 2 0
57216 13 21 1 0
57217 21 22 2 0
57218 21 23 1 0
57219 8 3 1 0
57220 20 15 1 0
57221 M END
57222 $$$$
57223
57224 RDKit 2D
57225
57226 23 24 0 0 0 0 0 0 0 0999 V2000
57227 -0.6574 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57228 -1.8945 -1.7826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57229 -3.1316 -0.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57230 -4.4848 -1.5816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57231 -5.7219 -0.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57232 -5.6058 0.7622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57233 -4.2526 1.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57234 -3.0155 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57235 -1.6623 1.2084 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57236 -2.3096 2.5616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57237 -1.0151 -0.1448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57238 -0.3092 1.8556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57239 0.9279 1.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57240 2.2811 1.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57241 3.5182 0.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57242 3.4021 -0.6893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57243 4.6392 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57244 5.9924 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57245 6.1085 0.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57246 4.8714 1.4534 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57247 0.8119 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57248 -0.5413 -1.1354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57249 2.0489 -1.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57250 1 2 3 0
57251 2 3 1 0
57252 3 4 2 0
57253 4 5 1 0
57254 5 6 2 0
57255 6 7 1 0
57256 7 8 2 0
57257 8 9 1 0
57258 9 10 2 0
57259 9 11 2 0
57260 9 12 1 0
57261 12 13 1 0
57262 13 14 1 1
57263 14 15 1 0
57264 15 16 2 0
57265 16 17 1 0
57266 17 18 2 0
57267 18 19 1 0
57268 19 20 2 0
57269 13 21 1 0
57270 21 22 2 0
57271 21 23 1 0
57272 8 3 1 0
57273 20 15 1 0
57274 M END
57275 $$$$
57276
57277 RDKit 2D
57278
57279 22 22 0 0 0 0 0 0 0 0999 V2000
57280 3.5009 1.4147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57281 3.8160 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57282 2.7035 -1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57283 1.2759 -0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57284 0.1634 -1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57285 -1.2642 -1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57286 -1.7246 -2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57287 -0.8038 0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57288 -2.6918 -0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57289 -3.8043 -1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57290 -5.2319 -1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57291 -5.5470 0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57292 -4.4345 1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57293 -3.0069 0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57294 -1.8944 1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57295 -0.7819 2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57296 0.9608 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57297 -0.4668 1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57298 2.0733 1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57299 5.2436 -0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57300 5.5587 -1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57301 6.3561 0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57302 2 1 1 1
57303 2 3 1 0
57304 4 3 1 6
57305 4 5 1 0
57306 5 6 1 0
57307 6 7 2 0
57308 6 8 2 0
57309 6 9 1 0
57310 9 10 2 0
57311 10 11 1 0
57312 11 12 2 0
57313 12 13 1 0
57314 13 14 2 0
57315 14 15 1 0
57316 15 16 3 0
57317 4 17 1 0
57318 17 18 2 0
57319 17 19 1 0
57320 2 20 1 0
57321 20 21 2 0
57322 20 22 1 0
57323 14 9 1 0
57324 M END
57325 $$$$
57326
57327 RDKit 2D
57328
57329 22 22 0 0 0 0 0 0 0 0999 V2000
57330 -0.7819 -2.7959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57331 -1.8944 -1.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57332 -3.0069 -0.7836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57333 -4.4345 -1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57334 -5.5470 -0.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57335 -5.2319 1.2287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57336 -3.8043 1.6891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57337 -2.6918 0.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57338 -1.2642 1.1433 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57339 -1.7246 2.5709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57340 -0.8038 -0.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57341 0.1634 1.6037 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57342 1.2759 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57343 2.7035 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57344 3.8160 0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57345 3.5009 -1.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57346 5.2436 0.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57347 5.5587 1.9788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57348 6.3561 -0.4939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57349 0.9608 -0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57350 -0.4668 -1.3293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57351 2.0733 -1.8751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57352 1 2 3 0
57353 2 3 1 0
57354 3 4 2 0
57355 4 5 1 0
57356 5 6 2 0
57357 6 7 1 0
57358 7 8 2 0
57359 8 9 1 0
57360 9 10 2 0
57361 9 11 2 0
57362 9 12 1 0
57363 12 13 1 0
57364 13 14 1 1
57365 14 15 1 0
57366 15 16 1 6
57367 15 17 1 0
57368 17 18 2 0
57369 17 19 1 0
57370 13 20 1 0
57371 20 21 2 0
57372 20 22 1 0
57373 8 3 1 0
57374 M END
57375 $$$$
57376
57377 RDKit 2D
57378
57379 22 22 0 0 0 0 0 0 0 0999 V2000
57380 5.5896 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57381 5.1754 -0.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57382 4.7611 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57383 6.6170 -0.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57384 3.7337 0.1559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57385 2.6541 -0.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57386 1.2125 -0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57387 0.1329 -1.5127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57388 -1.3088 -1.0984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57389 -1.7230 -2.5401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57390 -0.8945 0.3433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57391 -2.7505 -0.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57392 -3.8300 -1.7255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57393 -5.2717 -1.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57394 -5.6338 0.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57395 -4.5542 1.1858 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57396 -3.1125 0.7715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57397 -2.0329 1.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57398 -0.9534 2.8543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57399 0.8504 0.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57400 -0.5913 1.3986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57401 1.9300 2.0258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57402 1 2 1 0
57403 2 3 1 0
57404 2 4 1 0
57405 2 5 1 0
57406 5 6 1 0
57407 7 6 1 6
57408 7 8 1 0
57409 8 9 1 0
57410 9 10 2 0
57411 9 11 2 0
57412 9 12 1 0
57413 12 13 2 0
57414 13 14 1 0
57415 14 15 2 0
57416 15 16 1 0
57417 16 17 2 0
57418 17 18 1 0
57419 18 19 3 0
57420 7 20 1 0
57421 20 21 2 0
57422 20 22 1 0
57423 17 12 1 0
57424 M END
57425 $$$$
57426
57427 RDKit 2D
57428
57429 22 23 0 0 0 0 0 0 0 0999 V2000
57430 -1.2969 3.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57431 -1.7953 2.3675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57432 -0.8193 1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57433 -1.3177 -0.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57434 -0.3417 -1.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57435 1.1327 -1.0497 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57436 1.4084 -2.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57437 0.8570 0.4248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57438 2.6071 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57439 3.5831 -1.9130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57440 5.0576 -1.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57441 5.5560 -0.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57442 4.5800 0.9165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57443 3.1056 0.6408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57444 2.1296 1.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57445 1.1536 2.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57446 -2.7922 -0.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57447 -3.7682 0.6770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57448 -5.2426 0.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57449 -5.7411 -1.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57450 -4.7651 -2.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57451 -3.2906 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57452 1 2 1 0
57453 2 3 1 0
57454 4 3 1 6
57455 4 5 1 0
57456 5 6 1 0
57457 6 7 2 0
57458 6 8 2 0
57459 6 9 1 0
57460 9 10 2 0
57461 10 11 1 0
57462 11 12 2 0
57463 12 13 1 0
57464 13 14 2 0
57465 14 15 1 0
57466 15 16 3 0
57467 4 17 1 0
57468 17 18 2 0
57469 18 19 1 0
57470 19 20 2 0
57471 20 21 1 0
57472 21 22 2 0
57473 14 9 1 0
57474 22 17 1 0
57475 M END
57476 $$$$
57477
57478 RDKit 2D
57479
57480 18 18 0 0 0 0 0 0 0 0999 V2000
57481 0.5621 -2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57482 -0.6194 -1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57483 -1.8008 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57484 -3.1919 -1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57485 -4.3734 -0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57486 -4.1638 0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57487 -2.7726 1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57488 -1.5912 0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57489 -0.2001 1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57490 -0.7612 2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57491 0.3610 -0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57492 1.1910 1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57493 2.3725 0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57494 3.7636 1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57495 4.9451 0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57496 2.1629 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57497 0.7718 -1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57498 3.3443 -1.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57499 1 2 3 0
57500 2 3 1 0
57501 3 4 2 0
57502 4 5 1 0
57503 5 6 2 0
57504 6 7 1 0
57505 7 8 2 0
57506 8 9 1 0
57507 9 10 2 0
57508 9 11 2 0
57509 9 12 1 0
57510 12 13 1 0
57511 13 14 1 1
57512 14 15 1 0
57513 13 16 1 0
57514 16 17 2 0
57515 16 18 1 0
57516 8 3 1 0
57517 M END
57518 $$$$
57519
57520 RDKit 2D
57521
57522 19 19 0 0 0 0 0 0 0 0999 V2000
57523 3.8762 0.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57524 3.5132 -0.5943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57525 3.1503 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57526 4.9687 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57527 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57528 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57529 2.6865 2.2896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57530 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57531 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57532 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57533 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57534 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57535 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57536 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57537 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57538 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57539 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57540 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57541 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57542 1 2 1 0
57543 2 3 1 0
57544 2 4 1 0
57545 2 5 1 0
57546 5 6 1 1
57547 6 7 1 0
57548 5 8 1 0
57549 8 9 1 0
57550 9 10 2 0
57551 9 11 2 0
57552 9 12 1 0
57553 12 13 2 0
57554 13 14 1 0
57555 14 15 2 0
57556 15 16 1 0
57557 16 17 2 0
57558 17 18 1 0
57559 18 19 3 0
57560 17 12 1 0
57561 M END
57562 $$$$
57563
57564 RDKit 2D
57565
57566 18 18 0 0 0 0 0 0 0 0999 V2000
57567 4.7593 0.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57568 3.6936 -0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57569 4.0751 -2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57570 2.2466 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57571 1.8652 1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57572 2.9308 2.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57573 1.1810 -1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57574 -0.2661 -0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57575 -0.6611 -2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57576 0.1289 0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57577 -1.7131 -0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57578 -2.7788 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57579 -4.2258 -1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57580 -4.6072 0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57581 -3.5416 1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57582 -2.0945 0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57583 -1.0289 1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57584 0.0367 2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57585 1 2 1 0
57586 2 3 1 0
57587 2 4 1 0
57588 4 5 1 1
57589 5 6 1 0
57590 4 7 1 0
57591 7 8 1 0
57592 8 9 2 0
57593 8 10 2 0
57594 8 11 1 0
57595 11 12 2 0
57596 12 13 1 0
57597 13 14 2 0
57598 14 15 1 0
57599 15 16 2 0
57600 16 17 1 0
57601 17 18 3 0
57602 16 11 1 0
57603 M END
57604 $$$$
57605
57606 RDKit 2D
57607
57608 19 19 0 0 0 0 0 0 0 0999 V2000
57609 -0.0127 -2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57610 -1.1833 -1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57611 -2.3538 -0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57612 -3.7514 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57613 -4.9220 -0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57614 -4.6950 0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57615 -3.2974 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57616 -2.1268 0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57617 -0.7292 1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57618 -1.2740 2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57619 -0.1845 -0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57620 0.6684 1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57621 1.8389 0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57622 1.6119 -0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57623 2.7825 -1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57624 3.2365 1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57625 4.4071 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57626 4.1801 -1.1591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57627 5.8047 0.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57628 1 2 3 0
57629 2 3 1 0
57630 3 4 2 0
57631 4 5 1 0
57632 5 6 2 0
57633 6 7 1 0
57634 7 8 2 0
57635 8 9 1 0
57636 9 10 2 0
57637 9 11 2 0
57638 9 12 1 0
57639 12 13 1 0
57640 13 14 1 6
57641 14 15 1 0
57642 13 16 1 0
57643 16 17 1 0
57644 17 18 2 0
57645 17 19 1 0
57646 8 3 1 0
57647 M END
57648 $$$$
57649
57650 RDKit 2D
57651
57652 19 19 0 0 0 0 0 0 0 0999 V2000
57653 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57654 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57655 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57656 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57657 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57658 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57659 2.7825 1.7039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57660 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57661 -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57662 -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57663 -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57664 -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57665 -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57666 -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57667 -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57668 -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57669 -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57670 -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57671 -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57672 1 2 1 0
57673 2 3 1 0
57674 2 4 1 0
57675 5 4 1 1
57676 5 6 1 0
57677 6 7 1 0
57678 5 8 1 0
57679 8 9 1 0
57680 9 10 2 0
57681 9 11 2 0
57682 9 12 1 0
57683 12 13 2 0
57684 13 14 1 0
57685 14 15 2 0
57686 15 16 1 0
57687 16 17 2 0
57688 17 18 1 0
57689 18 19 3 0
57690 17 12 1 0
57691 M END
57692 $$$$
57693
57694 RDKit 2D
57695
57696 19 19 0 0 0 0 0 0 0 0999 V2000
57697 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57698 5.6753 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57699 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57700 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57701 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57702 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57703 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57704 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57705 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57706 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57707 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57708 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57709 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57710 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57711 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57712 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57713 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57714 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57715 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57716 1 2 1 0
57717 2 3 1 0
57718 3 4 1 0
57719 5 4 1 1
57720 5 6 1 0
57721 6 7 1 0
57722 5 8 1 0
57723 8 9 1 0
57724 9 10 2 0
57725 9 11 2 0
57726 9 12 1 0
57727 12 13 2 0
57728 13 14 1 0
57729 14 15 2 0
57730 15 16 1 0
57731 16 17 2 0
57732 17 18 1 0
57733 18 19 3 0
57734 17 12 1 0
57735 M END
57736 $$$$
57737
57738 RDKit 2D
57739
57740 18 18 0 0 0 0 0 0 0 0999 V2000
57741 6.0643 -0.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57742 4.6460 -0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57743 3.5140 -1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57744 2.0957 -0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57745 1.8093 0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57746 2.9412 1.8880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57747 0.9638 -1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57748 -0.4546 -1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57749 -0.9427 -2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57750 0.0336 0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57751 -1.8729 -0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57752 -3.0048 -1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57753 -4.4232 -1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57754 -4.7096 0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57755 -3.5777 1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57756 -2.1593 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57757 -1.0274 1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57758 0.1045 2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57759 1 2 1 0
57760 2 3 1 0
57761 4 3 1 1
57762 4 5 1 0
57763 5 6 1 0
57764 4 7 1 0
57765 7 8 1 0
57766 8 9 2 0
57767 8 10 2 0
57768 8 11 1 0
57769 11 12 2 0
57770 12 13 1 0
57771 13 14 2 0
57772 14 15 1 0
57773 15 16 2 0
57774 16 17 1 0
57775 17 18 3 0
57776 16 11 1 0
57777 M END
57778 $$$$
57779
57780 RDKit 2D
57781
57782 17 17 0 0 0 0 0 0 0 0999 V2000
57783 4.9943 -0.3079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57784 3.8235 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57785 2.4261 -0.7004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57786 2.1995 0.7824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57787 3.3703 1.7201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57788 1.2552 -1.6380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57789 -0.1422 -1.0928 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57790 -0.6873 -2.4903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57791 0.4030 0.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57792 -1.5396 -0.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57793 -2.7105 -1.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57794 -4.1079 -0.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57795 -4.3345 0.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57796 -3.1637 1.4802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57797 -1.7662 0.9351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57798 -0.5954 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57799 0.5754 2.8104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57800 1 2 1 0
57801 3 2 1 1
57802 3 4 1 0
57803 4 5 1 0
57804 3 6 1 0
57805 6 7 1 0
57806 7 8 2 0
57807 7 9 2 0
57808 7 10 1 0
57809 10 11 2 0
57810 11 12 1 0
57811 12 13 2 0
57812 13 14 1 0
57813 14 15 2 0
57814 15 16 1 0
57815 16 17 3 0
57816 15 10 1 0
57817 M END
57818 $$$$
57819
57820 RDKit 2D
57821
57822 22 23 0 0 0 0 0 0 0 0999 V2000
57823 -0.6750 -2.6843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57824 -1.9143 -1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57825 -3.1537 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57826 -4.5051 -1.6449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57827 -5.7444 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57828 -5.6323 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57829 -4.2808 1.3467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57830 -3.0415 0.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57831 -1.6900 1.1524 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57832 -2.3407 2.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57833 -1.0392 -0.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57834 -0.3385 1.8031 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57835 0.9008 0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57836 0.7886 -0.5378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57837 2.0279 -1.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57838 2.2523 1.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57839 3.4916 0.7637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57840 3.3794 -0.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57841 4.6187 -1.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57842 5.9702 -0.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57843 6.0824 0.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57844 4.8431 1.4144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57845 1 2 3 0
57846 2 3 1 0
57847 3 4 2 0
57848 4 5 1 0
57849 5 6 2 0
57850 6 7 1 0
57851 7 8 2 0
57852 8 9 1 0
57853 9 10 2 0
57854 9 11 2 0
57855 9 12 1 0
57856 12 13 1 0
57857 13 14 1 6
57858 14 15 1 0
57859 13 16 1 0
57860 16 17 1 0
57861 17 18 2 0
57862 18 19 1 0
57863 19 20 2 0
57864 20 21 1 0
57865 21 22 2 0
57866 8 3 1 0
57867 22 17 1 0
57868 M END
57869 $$$$
57870
57871 RDKit 2D
57872
57873 16 16 0 0 0 0 0 0 0 0999 V2000
57874 4.1013 -1.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57875 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57876 2.5306 0.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57877 3.7255 1.6043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57878 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57879 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57880 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57881 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57882 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57883 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57884 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57885 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57886 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57887 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57888 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57889 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57890 2 1 1 1
57891 2 3 1 0
57892 3 4 1 0
57893 2 5 1 0
57894 5 6 1 0
57895 6 7 2 0
57896 6 8 2 0
57897 6 9 1 0
57898 9 10 2 0
57899 10 11 1 0
57900 11 12 2 0
57901 12 13 1 0
57902 13 14 2 0
57903 14 15 1 0
57904 15 16 3 0
57905 14 9 1 0
57906 M END
57907 $$$$
57908
57909 RDKit 2D
57910
57911 21 22 0 0 0 0 0 0 0 0999 V2000
57912 -1.1741 -3.0688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57913 -2.1194 -1.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57914 -3.0646 -0.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57915 -4.5459 -0.9757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57916 -5.4912 0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57917 -4.9552 1.5899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57918 -3.4739 1.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57919 -2.5286 0.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57920 -1.0474 0.8978 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57921 -1.2836 2.3791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57922 -0.8111 -0.5834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57923 0.4339 1.1341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57924 1.3792 -0.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57925 0.8432 -1.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57926 1.7884 -2.5962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57927 2.8604 0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57928 3.8057 -0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57929 5.2870 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57930 5.8230 0.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57931 4.8777 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57932 3.3965 1.6067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57933 1 2 3 0
57934 2 3 1 0
57935 3 4 2 0
57936 4 5 1 0
57937 5 6 2 0
57938 6 7 1 0
57939 7 8 2 0
57940 8 9 1 0
57941 9 10 2 0
57942 9 11 2 0
57943 9 12 1 0
57944 12 13 1 0
57945 13 14 1 6
57946 14 15 1 0
57947 13 16 1 0
57948 16 17 2 0
57949 17 18 1 0
57950 18 19 2 0
57951 19 20 1 0
57952 20 21 2 0
57953 8 3 1 0
57954 21 16 1 0
57955 M END
57956 $$$$
57957
57958 RDKit 2D
57959
57960 21 21 0 0 0 0 0 0 0 0999 V2000
57961 -4.9149 1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57962 -3.8794 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57963 -4.3015 -0.5994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57964 -2.4218 1.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57965 -1.9997 2.6335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57966 -1.3863 0.1088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57967 -1.8084 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57968 -0.7730 -2.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57969 0.6846 -2.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57970 -1.1951 -3.8552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57971 0.0713 0.4629 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
57972 -0.2828 1.9205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57973 0.4254 -0.9947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
57974 1.5289 0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57975 1.9510 2.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57976 3.4086 2.6105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57977 4.4441 1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57978 4.0220 0.0859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57979 2.5644 -0.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57980 2.1423 -1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
57981 1.7201 -3.1470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
57982 2 1 1 1
57983 2 3 1 0
57984 2 4 1 0
57985 4 5 2 0
57986 4 6 1 0
57987 6 7 1 0
57988 7 8 1 0
57989 8 9 2 0
57990 8 10 1 0
57991 6 11 1 0
57992 11 12 2 0
57993 11 13 2 0
57994 11 14 1 0
57995 14 15 2 0
57996 15 16 1 0
57997 16 17 2 0
57998 17 18 1 0
57999 18 19 2 0
58000 19 20 1 0
58001 20 21 3 0
58002 19 14 1 0
58003 M END
58004 $$$$
58005
58006 RDKit 2D
58007
58008 21 21 0 0 0 0 0 0 0 0999 V2000
58009 1.7582 -3.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58010 0.8063 -2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58011 -0.6736 -2.4939 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58012 -1.6255 -1.3347 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58013 -2.7847 -2.2865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58014 -0.4662 -0.3828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58015 -2.5773 -0.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58016 -4.0572 -0.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58017 -5.0091 0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58018 -4.4811 2.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58019 -3.0012 2.3879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58020 -2.0493 1.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58021 -0.5694 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58022 0.9105 1.7180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58023 1.3343 -0.8452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58024 0.3825 0.3140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58025 2.8142 -0.6005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58026 3.3423 0.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58027 4.8222 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58028 5.7741 -0.1111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58029 5.3502 2.4522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58030 2 1 1 6
58031 2 3 1 0
58032 3 4 1 0
58033 4 5 2 0
58034 4 6 2 0
58035 4 7 1 0
58036 7 8 2 0
58037 8 9 1 0
58038 9 10 2 0
58039 10 11 1 0
58040 11 12 2 0
58041 12 13 1 0
58042 13 14 3 0
58043 2 15 1 0
58044 15 16 2 0
58045 15 17 1 0
58046 17 18 1 0
58047 18 19 1 0
58048 19 20 2 0
58049 19 21 1 0
58050 12 7 1 0
58051 M END
58052 $$$$
58053
58054 RDKit 2D
58055
58056 17 17 0 0 0 0 0 0 0 0999 V2000
58057 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58058 2.6312 -0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58059 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58060 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58061 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58062 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58063 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58064 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58065 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58066 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58067 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58068 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58069 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58070 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58071 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58072 1.1067 1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58073 3.6909 1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58074 2 1 1 6
58075 2 3 1 0
58076 3 4 1 0
58077 4 5 2 0
58078 4 6 2 0
58079 4 7 1 0
58080 7 8 2 0
58081 8 9 1 0
58082 9 10 2 0
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58084 11 12 2 0
58085 12 13 1 0
58086 13 14 3 0
58087 2 15 1 0
58088 15 16 2 0
58089 15 17 1 0
58090 12 7 1 0
58091 M END
58092 $$$$
58093
58094 RDKit 2D
58095
58096 22 23 0 0 0 0 0 0 0 0999 V2000
58097 -4.8236 -2.9658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58098 -3.6443 -2.0387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58099 -3.8575 -0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58100 -5.2500 0.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58101 -5.4632 1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58102 -4.2840 2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58103 -2.8915 1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58104 -2.6783 0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58105 -1.2858 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58106 -1.0726 -1.6694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58107 -0.1066 0.7424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58108 1.2858 0.1847 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58109 0.7281 -1.2078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58110 1.8436 1.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58111 2.6783 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58112 2.8915 -1.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58113 4.2840 -2.4156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58114 5.4632 -1.4885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58115 5.2500 -0.0038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58116 3.8575 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58117 3.6443 2.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58118 3.4311 3.5235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58119 1 2 1 0
58120 2 3 1 0
58121 3 4 2 0
58122 4 5 1 0
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58124 6 7 1 0
58125 7 8 2 0
58126 8 9 1 0
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58131 12 14 2 0
58132 12 15 1 0
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58136 18 19 1 0
58137 19 20 2 0
58138 20 21 1 0
58139 21 22 3 0
58140 8 3 1 0
58141 20 15 1 0
58142 M END
58143 $$$$
58144
58145 RDKit 2D
58146
58147 22 23 0 0 0 0 0 0 0 0999 V2000
58148 -7.5314 -0.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58149 -6.1178 -1.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58150 -4.9765 -0.3643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58151 -5.2489 1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58152 -4.1077 2.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58153 -2.6941 1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58154 -2.4217 0.1075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58155 -1.0080 -0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58156 -0.7356 -1.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58157 0.1332 0.5793 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58158 1.5468 0.0776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58159 1.0452 -1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58160 2.0485 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58161 2.9605 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58162 3.2329 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58163 4.6465 -2.4007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58164 5.7878 -1.4273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58165 5.5154 0.0478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58166 4.1017 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58167 3.8293 2.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58168 3.5569 3.4996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58169 -3.5629 -0.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58170 1 2 1 0
58171 2 3 1 0
58172 3 4 2 0
58173 4 5 1 0
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58175 6 7 1 0
58176 7 8 1 0
58177 8 9 1 1
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58180 11 12 2 0
58181 11 13 2 0
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58188 19 20 1 0
58189 20 21 3 0
58190 7 22 2 0
58191 22 3 1 0
58192 19 14 1 0
58193 M END
58194 $$$$
58195
58196 RDKit 2D
58197
58198 21 22 0 0 0 0 0 0 0 0999 V2000
58199 7.1070 -0.6898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58200 5.6485 -0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58201 4.6157 -1.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58202 3.1572 -1.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58203 2.7315 0.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58204 1.2730 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58205 0.8473 2.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58206 0.2403 -0.3758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58207 -1.2182 -0.0254 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58208 -0.8678 1.4331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58209 -1.5687 -1.4839 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58210 -2.6767 0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58211 -3.1025 1.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58212 -4.5609 2.1138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58213 -5.5937 1.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58214 -5.1679 -0.4124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58215 -3.7094 -0.7628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58216 -3.2837 -2.2011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58217 -2.8579 -3.6394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58218 3.7642 1.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58219 5.2227 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58220 1 2 1 0
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58222 3 4 1 0
58223 4 5 2 0
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58238 5 20 1 0
58239 20 21 2 0
58240 21 2 1 0
58241 17 12 1 0
58242 M END
58243 $$$$
58244
58245 RDKit 2D
58246
58247 22 23 0 0 0 0 0 0 0 0999 V2000
58248 7.2833 -1.6676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58249 6.7858 -0.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58250 5.3116 0.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58251 4.3348 -1.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58252 2.8605 -0.8374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58253 2.3631 0.5777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58254 0.8888 0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58255 0.3914 2.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58256 -0.0880 -0.2839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58257 -1.5622 -0.0071 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58258 -1.2855 1.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58259 -1.8390 -1.4814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58260 -3.0365 0.2696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58261 -3.5339 1.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58262 -5.0082 1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58263 -5.9850 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58264 -5.4875 -0.5920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58265 -4.0133 -0.8687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58266 -3.5158 -2.2839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58267 -3.0184 -3.6990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58268 3.3399 1.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58269 4.8141 1.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58270 1 2 1 0
58271 2 3 1 0
58272 3 4 2 0
58273 4 5 1 0
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58275 6 7 1 0
58276 7 8 1 1
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58280 10 12 2 0
58281 10 13 1 0
58282 13 14 2 0
58283 14 15 1 0
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58287 18 19 1 0
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58289 6 21 1 0
58290 21 22 2 0
58291 22 3 1 0
58292 18 13 1 0
58293 M END
58294 $$$$
58295
58296 RDKit 2D
58297
58298 20 21 0 0 0 0 0 0 0 0999 V2000
58299 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58300 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58301 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58302 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58303 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58304 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58305 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58306 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58307 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58308 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58309 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58310 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58311 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58312 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58313 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58314 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58315 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58316 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58317 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58318 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58319 2 1 1 6
58320 2 3 1 0
58321 3 4 1 0
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58325 7 8 2 0
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58331 13 14 3 0
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58334 16 17 1 0
58335 17 18 2 0
58336 18 19 1 0
58337 19 20 2 0
58338 12 7 1 0
58339 20 15 1 0
58340 M END
58341 $$$$
58342
58343 RDKit 2D
58344
58345 24 26 0 0 0 0 0 0 0 0999 V2000
58346 0.0612 1.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58347 0.3872 0.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58348 -0.7178 -0.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58349 -2.1488 -0.0622 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58350 -1.6990 1.3688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58351 -2.5985 -1.4932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58352 -3.5798 0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58353 -3.9058 1.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58354 -5.3367 2.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58355 -6.4417 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58356 -6.1157 -0.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58357 -4.6847 -0.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58358 -4.3588 -2.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58359 -4.0328 -3.5552 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58360 1.8182 0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58361 2.1442 -1.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58362 3.5752 -1.8612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58363 4.6802 -0.8468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58364 6.1112 -1.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58365 7.2161 -0.2822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58366 6.8901 1.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58367 5.4592 1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58368 4.3542 0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58369 2.9232 1.0671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58370 2 1 1 1
58371 2 3 1 0
58372 3 4 1 0
58373 4 5 2 0
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58375 4 7 1 0
58376 7 8 2 0
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58383 2 15 1 0
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58385 16 17 1 0
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58391 22 23 1 0
58392 23 24 2 0
58393 12 7 1 0
58394 24 15 1 0
58395 23 18 1 0
58396 M END
58397 $$$$
58398
58399 RDKit 2D
58400
58401 24 26 0 0 0 0 0 0 0 0999 V2000
58402 -0.2130 -2.1555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58403 0.6256 -0.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58404 -0.0322 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58405 -1.5286 0.5407 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58406 -1.6330 -0.9557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58407 -1.4242 2.0371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58408 -3.0249 0.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58409 -3.6827 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58410 -5.1791 2.0975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58411 -6.0177 0.8538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58412 -5.3599 -0.4943 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58413 -3.8635 -0.5986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58414 -3.2057 -1.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58415 -2.5479 -3.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58416 2.1219 -1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58417 2.7797 -2.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58418 4.2761 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58419 5.1147 -1.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58420 4.4569 0.1232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58421 5.2955 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58422 4.6377 2.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58423 3.1413 2.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58424 2.3027 1.5756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58425 2.9605 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58426 2 1 1 6
58427 2 3 1 0
58428 3 4 1 0
58429 4 5 2 0
58430 4 6 2 0
58431 4 7 1 0
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58439 2 15 1 0
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58447 22 23 1 0
58448 23 24 2 0
58449 12 7 1 0
58450 24 15 1 0
58451 24 19 1 0
58452 M END
58453 $$$$
58454
58455 RDKit 2D
58456
58457 22 23 0 0 0 0 0 0 0 0999 V2000
58458 -0.7553 -2.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58459 -1.8831 -1.8407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58460 -3.0108 -0.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58461 -4.4312 -1.3338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58462 -5.5590 -0.3448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58463 -5.2663 1.1264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58464 -3.8459 1.6086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58465 -2.7182 0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58466 -1.2978 1.1017 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58467 -1.7799 2.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58468 -0.8156 -0.3187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58469 0.1226 1.5838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58470 1.2504 0.5948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58471 0.9577 -0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58472 -0.4627 -1.3585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58473 2.0855 -1.8654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58474 2.6708 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58475 3.6598 2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58476 4.1420 0.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58477 5.2697 -0.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58478 6.6901 0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58479 4.9771 -1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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58496 17 18 1 6
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58498 19 20 1 6
58499 20 21 2 0
58500 20 22 1 0
58501 8 3 1 0
58502 19 17 1 0
58503 M END
58504 $$$$
58505
58506 RDKit 2D
58507
58508 23 24 0 0 0 0 0 0 0 0999 V2000
58509 -1.5633 -2.9861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58510 -2.4697 -1.7908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58511 -3.3760 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58512 -4.8642 -0.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58513 -5.7705 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58514 -5.1886 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58515 -3.7003 1.9822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58516 -2.7940 0.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58517 -1.3058 0.9742 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58518 -1.4930 2.4625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58519 -1.1185 -0.5141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58520 0.1825 1.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58521 1.0888 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58522 0.5069 -1.4163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58523 -0.9814 -1.6035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58524 1.4132 -2.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58525 2.5771 0.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58526 3.4834 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58527 4.9717 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58528 5.5536 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58529 7.0419 0.7153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58530 4.6473 1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58531 3.1590 1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58532 1 2 3 0
58533 2 3 1 0
58534 3 4 2 0
58535 4 5 1 0
58536 5 6 2 0
58537 6 7 1 0
58538 7 8 2 0
58539 8 9 1 0
58540 9 10 2 0
58541 9 11 2 0
58542 9 12 1 0
58543 13 12 1 1
58544 13 14 1 0
58545 14 15 2 0
58546 14 16 1 0
58547 13 17 1 0
58548 17 18 2 0
58549 18 19 1 0
58550 19 20 2 0
58551 20 21 1 0
58552 20 22 1 0
58553 22 23 2 0
58554 8 3 1 0
58555 23 17 1 0
58556 M END
58557 $$$$
58558
58559 RDKit 2D
58560
58561 22 23 0 0 0 0 0 0 0 0999 V2000
58562 -1.1611 -2.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58563 -2.1001 -1.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58564 -3.0391 -0.6474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58565 -4.5216 -0.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58566 -5.4607 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58567 -4.9172 1.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58568 -3.4347 1.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58569 -2.4957 0.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58570 -1.0131 0.9791 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58571 -1.2415 2.4616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58572 -0.7848 -0.5035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58573 0.4694 1.2074 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58574 1.4084 0.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58575 0.8649 -1.3604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58576 -0.6176 -1.5887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58577 1.8040 -2.5301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58578 2.8909 0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58579 3.8300 -0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58580 5.3125 -0.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58581 5.8559 0.7229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58582 4.9169 1.8926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58583 3.4344 1.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58584 1 2 3 0
58585 2 3 1 0
58586 3 4 2 0
58587 4 5 1 0
58588 5 6 2 0
58589 6 7 1 0
58590 7 8 2 0
58591 8 9 1 0
58592 9 10 2 0
58593 9 11 2 0
58594 9 12 1 0
58595 13 12 1 1
58596 13 14 1 0
58597 14 15 2 0
58598 14 16 1 0
58599 13 17 1 0
58600 17 18 2 0
58601 18 19 1 0
58602 19 20 2 0
58603 20 21 1 0
58604 21 22 2 0
58605 8 3 1 0
58606 22 17 1 0
58607 M END
58608 $$$$
58609
58610 RDKit 2D
58611
58612 19 20 0 0 0 0 0 0 0 0999 V2000
58613 -0.1058 -2.9153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58614 -1.1478 -1.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58615 -2.1897 -0.7572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58616 -3.6451 -1.1200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58617 -4.6871 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58618 -4.2735 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58619 -2.8180 1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58620 -1.7761 0.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58621 -0.3207 1.0475 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58622 -0.6834 2.5029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58623 0.0421 -0.4080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58624 1.1348 1.4103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58625 2.1767 0.3312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58626 1.7632 -1.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58627 0.3077 -1.4735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58628 2.8051 -2.1898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58629 3.6322 0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58630 4.7113 1.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58631 5.0741 0.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58632 1 2 3 0
58633 2 3 1 0
58634 3 4 2 0
58635 4 5 1 0
58636 5 6 2 0
58637 6 7 1 0
58638 7 8 2 0
58639 8 9 1 0
58640 9 10 2 0
58641 9 11 2 0
58642 9 12 1 0
58643 13 12 1 1
58644 13 14 1 0
58645 14 15 2 0
58646 14 16 1 0
58647 13 17 1 0
58648 17 18 1 0
58649 18 19 1 0
58650 8 3 1 0
58651 19 17 1 0
58652 M END
58653 $$$$
58654
58655 RDKit 2D
58656
58657 17 18 0 0 0 0 0 0 0 0999 V2000
58658 -3.9425 -1.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58659 -2.5976 -1.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58660 -1.3499 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58661 -0.0050 -1.2581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58662 0.6593 -2.6029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58663 -0.6694 0.0868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58664 1.3398 -0.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58665 2.5876 -1.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58666 3.9325 -0.7619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58667 4.0295 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58668 2.7818 1.5675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58669 1.4369 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58670 0.1891 1.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58671 -1.0586 2.5681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58672 -2.5006 0.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58673 -3.1649 1.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58674 -1.6681 1.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58675 2 1 1 6
58676 2 3 1 0
58677 3 4 1 0
58678 4 5 2 0
58679 4 6 2 0
58680 4 7 1 0
58681 7 8 2 0
58682 8 9 1 0
58683 9 10 2 0
58684 10 11 1 0
58685 11 12 2 0
58686 12 13 1 0
58687 13 14 3 0
58688 2 15 1 0
58689 15 16 1 0
58690 16 17 1 0
58691 12 7 1 0
58692 17 15 1 0
58693 M END
58694 $$$$
58695
58696 RDKit 2D
58697
58698 20 21 0 0 0 0 0 0 0 0999 V2000
58699 -0.8936 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58700 -1.4642 0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58701 -0.5481 -0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58702 0.9386 -0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58703 1.1381 -2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58704 0.7391 0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58705 2.4253 -0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58706 3.3414 -1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58707 4.8280 -1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58708 5.3986 -0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58709 4.4825 0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58710 2.9959 0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58711 2.0798 1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58712 1.1637 3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58713 -2.9508 -0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58714 -3.5214 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58715 -5.0081 -1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58716 -5.9242 -0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58717 -5.3536 0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58718 -3.8669 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58719 2 1 1 1
58720 2 3 1 0
58721 3 4 1 0
58722 4 5 2 0
58723 4 6 2 0
58724 4 7 1 0
58725 7 8 2 0
58726 8 9 1 0
58727 9 10 2 0
58728 10 11 1 0
58729 11 12 2 0
58730 12 13 1 0
58731 13 14 3 0
58732 2 15 1 0
58733 15 16 1 0
58734 16 17 1 0
58735 17 18 1 0
58736 18 19 1 0
58737 19 20 1 0
58738 12 7 1 0
58739 20 15 1 0
58740 M END
58741 $$$$
58742
58743 RDKit 2D
58744
58745 21 21 0 0 0 0 0 0 0 0999 V2000
58746 5.4271 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58747 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58748 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58749 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58750 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58751 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58752 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58753 -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58754 -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58755 -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58756 -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58757 -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58758 -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58759 -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58760 -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58761 -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58762 -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58763 -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58764 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58765 -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58766 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58767 1 2 1 0
58768 2 3 1 0
58769 2 4 1 0
58770 4 5 1 1
58771 4 6 1 0
58772 6 7 1 6
58773 7 8 1 0
58774 8 9 2 0
58775 8 10 2 0
58776 8 11 1 0
58777 11 12 2 0
58778 12 13 1 0
58779 13 14 2 0
58780 14 15 1 0
58781 15 16 2 0
58782 16 17 1 0
58783 17 18 3 0
58784 6 19 1 0
58785 19 20 2 0
58786 19 21 1 0
58787 16 11 1 0
58788 M END
58789 $$$$
58790
58791 RDKit 2D
58792
58793 20 20 0 0 0 0 0 0 0 0999 V2000
58794 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58795 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58796 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58797 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58798 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58799 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58800 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58801 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58802 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58803 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58804 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58805 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58806 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58807 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58808 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58809 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58810 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58811 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58812 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58813 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58814 1 2 1 0
58815 2 3 1 0
58816 3 4 1 1
58817 3 5 1 0
58818 5 6 1 6
58819 6 7 1 0
58820 7 8 2 0
58821 7 9 2 0
58822 7 10 1 0
58823 10 11 2 0
58824 11 12 1 0
58825 12 13 2 0
58826 13 14 1 0
58827 14 15 2 0
58828 15 16 1 0
58829 16 17 3 0
58830 5 18 1 0
58831 18 19 2 0
58832 18 20 1 0
58833 15 10 1 0
58834 M END
58835 $$$$
58836
58837 RDKit 2D
58838
58839 19 19 0 0 0 0 0 0 0 0999 V2000
58840 5.4610 -1.8451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58841 3.9799 -1.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58842 3.4450 -0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58843 4.3912 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58844 1.9639 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58845 1.4291 1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58846 2.3753 2.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58847 1.0177 -1.1326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58848 -0.4634 -0.8951 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58849 -0.7009 -2.3762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58850 -0.2259 0.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58851 -1.9444 -0.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58852 -2.8907 -1.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58853 -4.3717 -1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58854 -4.9066 -0.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58855 -3.9604 0.9813 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58856 -2.4793 0.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58857 -1.5331 1.9077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58858 -0.5869 3.0716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58859 1 2 1 0
58860 2 3 1 0
58861 3 4 1 1
58862 3 5 1 0
58863 5 6 1 6
58864 6 7 1 0
58865 5 8 1 0
58866 8 9 1 0
58867 9 10 2 0
58868 9 11 2 0
58869 9 12 1 0
58870 12 13 2 0
58871 13 14 1 0
58872 14 15 2 0
58873 15 16 1 0
58874 16 17 2 0
58875 17 18 1 0
58876 18 19 3 0
58877 17 12 1 0
58878 M END
58879 $$$$
58880
58881 RDKit 2D
58882
58883 21 21 0 0 0 0 0 0 0 0999 V2000
58884 5.4271 -1.4324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58885 3.9334 -1.2946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58886 3.0673 -2.5193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58887 3.3059 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58888 4.1721 1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58889 1.8123 0.2056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58890 0.9461 -1.0191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58891 -0.5475 -0.8813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58892 -0.6853 -2.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58893 -0.4098 0.6123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58894 -2.0412 -0.7435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58895 -2.9074 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58896 -4.4010 -1.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58897 -5.0285 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58898 -4.1624 0.7567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58899 -2.6687 0.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58900 -1.8026 1.8436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58901 -0.9364 3.0682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58902 1.1847 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58903 -0.3089 1.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58904 2.0509 2.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58905 2 1 1 6
58906 2 3 1 0
58907 2 4 1 0
58908 4 5 1 1
58909 4 6 1 0
58910 6 7 1 6
58911 7 8 1 0
58912 8 9 2 0
58913 8 10 2 0
58914 8 11 1 0
58915 11 12 2 0
58916 12 13 1 0
58917 13 14 2 0
58918 14 15 1 0
58919 15 16 2 0
58920 16 17 1 0
58921 17 18 3 0
58922 6 19 1 0
58923 19 20 2 0
58924 19 21 1 0
58925 16 11 1 0
58926 M END
58927 $$$$
58928
58929 RDKit 2D
58930
58931 20 20 0 0 0 0 0 0 0 0999 V2000
58932 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58933 3.9836 -1.6884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58934 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58935 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58936 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58937 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58938 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58939 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58940 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58941 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58942 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58943 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58944 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58945 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58946 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58947 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58948 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58949 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58950 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58951 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58952 1 2 1 0
58953 2 3 1 0
58954 3 4 1 1
58955 3 5 1 0
58956 5 6 1 6
58957 6 7 1 0
58958 7 8 2 0
58959 7 9 2 0
58960 7 10 1 0
58961 10 11 2 0
58962 11 12 1 0
58963 12 13 2 0
58964 13 14 1 0
58965 14 15 2 0
58966 15 16 1 0
58967 16 17 3 0
58968 5 18 1 0
58969 18 19 2 0
58970 18 20 1 0
58971 15 10 1 0
58972 M END
58973 $$$$
58974
58975 RDKit 2D
58976
58977 19 19 0 0 0 0 0 0 0 0999 V2000
58978 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58979 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58980 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58981 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58982 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58983 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
58984 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58985 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58986 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58987 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58988 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58989 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58990 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58991 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58992 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58993 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
58994 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
58995 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58996 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
58997 2 1 1 1
58998 2 3 1 0
58999 2 4 1 0
59000 4 5 1 6
59001 5 6 1 0
59002 6 7 2 0
59003 6 8 2 0
59004 6 9 1 0
59005 9 10 2 0
59006 10 11 1 0
59007 11 12 2 0
59008 12 13 1 0
59009 13 14 2 0
59010 14 15 1 0
59011 15 16 3 0
59012 4 17 1 0
59013 17 18 2 0
59014 17 19 1 0
59015 14 9 1 0
59016 M END
59017 $$$$
59018
59019 RDKit 2D
59020
59021 20 20 0 0 0 0 0 0 0 0999 V2000
59022 2.7748 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59023 1.6025 0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59024 0.2059 1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59025 1.8267 -0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59026 3.2233 -1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59027 4.3956 -0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59028 4.1714 1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59029 5.7922 -0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59030 0.6544 -1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59031 -0.7421 -1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59032 -1.2895 -2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59033 -0.1948 0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59034 -2.1387 -0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59035 -3.3110 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59036 -4.7076 -1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59037 -4.9318 0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59038 -3.7595 1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59039 -2.3629 0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59040 -1.1906 1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59041 -0.0183 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59042 2 1 1 6
59043 2 3 1 0
59044 2 4 1 0
59045 4 5 1 1
59046 5 6 1 0
59047 6 7 2 0
59048 6 8 1 0
59049 4 9 1 0
59050 9 10 1 0
59051 10 11 2 0
59052 10 12 2 0
59053 10 13 1 0
59054 13 14 2 0
59055 14 15 1 0
59056 15 16 2 0
59057 16 17 1 0
59058 17 18 2 0
59059 18 19 1 0
59060 19 20 3 0
59061 18 13 1 0
59062 M END
59063 $$$$
59064
59065 RDKit 2D
59066
59067 18 18 0 0 0 0 0 0 0 0999 V2000
59068 3.3443 1.6082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59069 2.1629 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59070 0.7718 1.2451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59071 2.3725 -0.8013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59072 3.7636 -1.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59073 4.9451 -0.4382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59074 1.1910 -1.7255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59075 -0.2001 -1.1644 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59076 -0.7612 -2.5555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59077 0.3610 0.2267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59078 -1.5912 -0.6033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59079 -2.7726 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59080 -4.1638 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59081 -4.3734 0.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59082 -3.1919 1.4430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59083 -1.8008 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59084 -0.6194 1.8062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59085 0.5621 2.7304 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59086 2 1 1 6
59087 2 3 1 0
59088 2 4 1 0
59089 4 5 1 1
59090 5 6 1 0
59091 4 7 1 0
59092 7 8 1 0
59093 8 9 2 0
59094 8 10 2 0
59095 8 11 1 0
59096 11 12 2 0
59097 12 13 1 0
59098 13 14 2 0
59099 14 15 1 0
59100 15 16 2 0
59101 16 17 1 0
59102 17 18 3 0
59103 16 11 1 0
59104 M END
59105 $$$$
59106
59107 RDKit 2D
59108
59109 23 24 0 0 0 0 0 0 0 0999 V2000
59110 0.1699 -2.1848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59111 -1.2294 -1.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59112 -2.6286 -1.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59113 -3.7963 -2.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59114 -5.1956 -1.5049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59115 -5.4271 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59116 -4.2594 0.9187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59117 -2.8602 0.3782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59118 -1.6925 1.3198 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59119 -2.6340 2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59120 -0.7510 0.1521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59121 -0.5248 2.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59122 0.8744 1.7208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59123 2.0421 2.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59124 3.4414 2.1219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59125 1.1060 0.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59126 -0.0617 -0.7027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59127 2.5052 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59128 2.7368 -1.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59129 4.1360 -2.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59130 5.3037 -1.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59131 5.0722 0.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59132 3.6729 0.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59133 1 2 3 0
59134 2 3 1 0
59135 3 4 2 0
59136 4 5 1 0
59137 5 6 2 0
59138 6 7 1 0
59139 7 8 2 0
59140 8 9 1 0
59141 9 10 2 0
59142 9 11 2 0
59143 9 12 1 0
59144 12 13 1 0
59145 13 14 1 6
59146 14 15 1 0
59147 13 16 1 0
59148 16 17 1 1
59149 16 18 1 0
59150 18 19 2 0
59151 19 20 1 0
59152 20 21 2 0
59153 21 22 1 0
59154 22 23 2 0
59155 8 3 1 0
59156 23 18 1 0
59157 M END
59158 $$$$
59159
59160 RDKit 2D
59161
59162 22 23 0 0 0 0 0 0 0 0999 V2000
59163 -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59164 -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59165 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59166 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59167 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59168 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59169 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59170 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59171 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59172 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59173 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59174 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59175 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59176 -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59177 -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59178 -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59179 -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59180 -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59181 -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59182 -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59183 -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59184 -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59185 2 1 1 6
59186 2 3 1 0
59187 3 4 1 0
59188 4 5 2 0
59189 4 6 2 0
59190 4 7 1 0
59191 7 8 2 0
59192 8 9 1 0
59193 9 10 2 0
59194 10 11 1 0
59195 11 12 2 0
59196 12 13 1 0
59197 13 14 3 0
59198 2 15 1 0
59199 15 16 1 1
59200 15 17 1 0
59201 17 18 2 0
59202 18 19 1 0
59203 19 20 2 0
59204 20 21 1 0
59205 21 22 2 0
59206 12 7 1 0
59207 22 17 1 0
59208 M END
59209 $$$$
59210
59211 RDKit 2D
59212
59213 20 20 0 0 0 0 0 0 0 0999 V2000
59214 5.4649 -1.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59215 3.9836 -1.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59216 3.4478 -0.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59217 4.3932 0.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59218 1.9666 -0.0509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59219 1.0211 -1.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59220 -0.4601 -0.9789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59221 -0.6966 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59222 -0.2236 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59223 -1.9413 -0.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59224 -2.8868 -1.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59225 -4.3680 -1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59226 -4.9038 -0.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59227 -3.9584 0.8951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59228 -2.4771 0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59229 -1.5317 1.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59230 -0.5863 2.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59231 1.4308 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59232 -0.0505 1.5866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59233 2.3762 2.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59234 1 2 1 0
59235 2 3 1 0
59236 3 4 1 6
59237 3 5 1 0
59238 5 6 1 6
59239 6 7 1 0
59240 7 8 2 0
59241 7 9 2 0
59242 7 10 1 0
59243 10 11 2 0
59244 11 12 1 0
59245 12 13 2 0
59246 13 14 1 0
59247 14 15 2 0
59248 15 16 1 0
59249 16 17 3 0
59250 5 18 1 0
59251 18 19 2 0
59252 18 20 1 0
59253 15 10 1 0
59254 M END
59255 $$$$
59256
59257 RDKit 2D
59258
59259 19 19 0 0 0 0 0 0 0 0999 V2000
59260 4.7388 0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59261 3.6667 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59262 4.0391 -2.2656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59263 2.2221 -0.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59264 1.1499 -1.4575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59265 -0.2946 -1.0535 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59266 -0.6987 -2.4981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59267 0.1094 0.3911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59268 -1.7392 -0.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59269 -2.8114 -1.6985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59270 -4.2559 -1.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59271 -4.6283 0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59272 -3.5562 1.2076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59273 -2.1116 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59274 -1.0394 1.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59275 0.0327 2.9016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59276 1.8497 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59277 0.4051 1.4486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59278 2.9219 2.0936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59279 2 1 1 6
59280 2 3 1 0
59281 2 4 1 0
59282 4 5 1 6
59283 5 6 1 0
59284 6 7 2 0
59285 6 8 2 0
59286 6 9 1 0
59287 9 10 2 0
59288 10 11 1 0
59289 11 12 2 0
59290 12 13 1 0
59291 13 14 2 0
59292 14 15 1 0
59293 15 16 3 0
59294 4 17 1 0
59295 17 18 2 0
59296 17 19 1 0
59297 14 9 1 0
59298 M END
59299 $$$$
59300
59301 RDKit 2D
59302
59303 22 23 0 0 0 0 0 0 0 0999 V2000
59304 -2.0725 -2.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59305 -0.9482 -1.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59306 0.4739 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59307 1.5981 -1.3458 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59308 2.5911 -2.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59309 0.6051 -0.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59310 2.7223 -0.3528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59311 4.1444 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59312 5.2687 0.1631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59313 4.9708 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59314 3.5487 2.1103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59315 2.4245 1.1173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59316 1.0024 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59317 -0.4197 2.0715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59318 -1.2461 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59319 -0.1219 0.6014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59320 -2.6682 0.0855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59321 -2.9660 1.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59322 -4.3881 2.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59323 -5.5124 1.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59324 -5.2145 -0.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59325 -3.7924 -0.9075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59326 2 1 1 6
59327 2 3 1 0
59328 3 4 1 0
59329 4 5 2 0
59330 4 6 2 0
59331 4 7 1 0
59332 7 8 2 0
59333 8 9 1 0
59334 9 10 2 0
59335 10 11 1 0
59336 11 12 2 0
59337 12 13 1 0
59338 13 14 3 0
59339 2 15 1 0
59340 15 16 1 6
59341 15 17 1 0
59342 17 18 2 0
59343 18 19 1 0
59344 19 20 2 0
59345 20 21 1 0
59346 21 22 2 0
59347 12 7 1 0
59348 22 17 1 0
59349 M END
59350 $$$$
59351
59352 RDKit 2D
59353
59354 13 13 0 0 0 0 0 0 0 0999 V2000
59355 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59356 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59357 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59358 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59359 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59360 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59361 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59362 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59363 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59364 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59365 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59366 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59367 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59368 1 2 3 0
59369 2 3 1 0
59370 3 4 2 0
59371 4 5 1 0
59372 5 6 2 0
59373 6 7 1 0
59374 7 8 2 0
59375 8 9 1 0
59376 9 10 2 0
59377 9 11 2 0
59378 9 12 1 0
59379 12 13 1 0
59380 8 3 1 0
59381 M END
59382 $$$$
59383
59384 RDKit 2D
59385
59386 13 13 0 0 0 0 0 0 0 0999 V2000
59387 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59388 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59389 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59390 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59391 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59392 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59393 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59394 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59395 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59396 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59397 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59398 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59399 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59400 1 2 3 0
59401 2 3 1 0
59402 3 4 2 0
59403 4 5 1 0
59404 5 6 2 0
59405 6 7 1 0
59406 7 8 2 0
59407 8 9 1 0
59408 9 10 2 0
59409 9 11 2 0
59410 9 12 1 0
59411 12 13 1 0
59412 8 3 1 0
59413 M END
59414 $$$$
59415
59416 RDKit 2D
59417
59418 13 13 0 0 0 0 0 0 0 0999 V2000
59419 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59420 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59421 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59422 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59423 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59424 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59425 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59426 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59427 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59428 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59429 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59430 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59431 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59432 1 2 3 0
59433 2 3 1 0
59434 3 4 2 0
59435 4 5 1 0
59436 5 6 2 0
59437 6 7 1 0
59438 7 8 2 0
59439 8 9 1 0
59440 9 10 2 0
59441 9 11 2 0
59442 9 12 1 0
59443 12 13 1 0
59444 8 3 1 0
59445 M END
59446 $$$$
59447
59448 RDKit 2D
59449
59450 13 13 0 0 0 0 0 0 0 0999 V2000
59451 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59452 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59453 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59454 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59455 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59456 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59457 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59458 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59459 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59460 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59461 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59462 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59463 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59464 1 2 3 0
59465 2 3 1 0
59466 3 4 2 0
59467 4 5 1 0
59468 5 6 2 0
59469 6 7 1 0
59470 7 8 2 0
59471 8 9 1 0
59472 9 10 2 0
59473 9 11 2 0
59474 9 12 1 0
59475 12 13 1 0
59476 8 3 1 0
59477 M END
59478 $$$$
59479
59480 RDKit 2D
59481
59482 13 13 0 0 0 0 0 0 0 0999 V2000
59483 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59484 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59485 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59486 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59487 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59488 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59489 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59490 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59491 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59492 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59493 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59494 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59495 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59496 1 2 3 0
59497 2 3 1 0
59498 3 4 2 0
59499 4 5 1 0
59500 5 6 2 0
59501 6 7 1 0
59502 7 8 2 0
59503 8 9 1 0
59504 9 10 2 0
59505 9 11 2 0
59506 9 12 1 0
59507 12 13 1 0
59508 8 3 1 0
59509 M END
59510 $$$$
59511
59512 RDKit 2D
59513
59514 19 20 0 0 0 0 0 0 0 0999 V2000
59515 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59516 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59517 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59518 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59519 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59520 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59521 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59522 -2.3744 0.5265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59523 -0.8862 0.7148 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59524 -1.0745 2.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59525 -0.6979 -0.7733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59526 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59527 1.5091 -0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59528 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59529 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59530 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59531 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59532 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59533 3.5782 1.2798 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59534 1 2 3 0
59535 2 3 1 0
59536 3 4 2 0
59537 4 5 1 0
59538 5 6 2 0
59539 6 7 1 0
59540 7 8 2 0
59541 8 9 1 0
59542 9 10 2 0
59543 9 11 2 0
59544 9 12 1 0
59545 12 13 1 0
59546 13 14 1 0
59547 14 15 1 0
59548 15 16 1 0
59549 16 17 1 0
59550 17 18 1 0
59551 18 19 1 0
59552 8 3 1 0
59553 19 14 1 0
59554 M END
59555 $$$$
59556
59557 RDKit 2D
59558
59559 13 13 0 0 0 0 0 0 0 0999 V2000
59560 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59561 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59562 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59563 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59564 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59565 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59566 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59567 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59568 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59569 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59570 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59571 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59572 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59573 1 2 3 0
59574 2 3 1 0
59575 3 4 2 0
59576 4 5 1 0
59577 5 6 2 0
59578 6 7 1 0
59579 7 8 2 0
59580 8 9 1 0
59581 9 10 2 0
59582 9 11 2 0
59583 9 12 1 0
59584 12 13 1 0
59585 8 3 1 0
59586 M END
59587 $$$$
59588
59589 RDKit 2D
59590
59591 23 23 0 0 0 0 0 0 0 0999 V2000
59592 -1.4316 -2.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59593 -2.5217 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59594 -3.6117 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59595 -5.0491 -1.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59596 -6.1392 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59597 -5.7918 1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59598 -4.3544 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59599 -3.2644 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59600 -1.8270 1.1053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59601 -2.2558 2.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59602 -1.3982 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59603 -0.3896 1.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59604 0.7005 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59605 2.1379 0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59606 3.2279 -0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59607 4.6653 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59608 5.0127 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59609 5.7554 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59610 7.1928 -0.2708 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59611 8.6302 0.1580 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
59612 0.3531 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59613 -1.0843 -1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59614 1.4432 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59615 1 2 3 0
59616 2 3 1 0
59617 3 4 2 0
59618 4 5 1 0
59619 5 6 2 0
59620 6 7 1 0
59621 7 8 2 0
59622 8 9 1 0
59623 9 10 2 0
59624 9 11 2 0
59625 9 12 1 0
59626 12 13 1 0
59627 13 14 1 1
59628 14 15 1 0
59629 15 16 1 0
59630 16 17 2 0
59631 16 18 1 0
59632 18 19 2 0
59633 19 20 2 0
59634 13 21 1 0
59635 21 22 2 0
59636 21 23 1 0
59637 8 3 1 0
59638 M CHG 2 19 1 20 -1
59639 M END
59640 $$$$
59641
59642 RDKit 2D
59643
59644 23 23 0 0 0 0 0 0 0 0999 V2000
59645 -1.4316 -2.8436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59646 -2.5217 -1.8132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59647 -3.6117 -0.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59648 -5.0491 -1.2115 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59649 -6.1392 -0.1811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59650 -5.7918 1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59651 -4.3544 1.7069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59652 -3.2644 0.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59653 -1.8270 1.1053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59654 -2.2558 2.5427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59655 -1.3982 -0.3321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59656 -0.3896 1.5341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59657 0.7005 0.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59658 2.1379 0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59659 3.2279 -0.0980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59660 4.6653 0.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59661 5.0127 1.7900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59662 5.7554 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59663 7.1928 -0.2708 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59664 8.6302 0.1580 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
59665 0.3531 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59666 -1.0843 -1.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59667 1.4432 -1.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59668 1 2 3 0
59669 2 3 1 0
59670 3 4 2 0
59671 4 5 1 0
59672 5 6 2 0
59673 6 7 1 0
59674 7 8 2 0
59675 8 9 1 0
59676 9 10 2 0
59677 9 11 2 0
59678 9 12 1 0
59679 12 13 1 0
59680 13 14 1 1
59681 14 15 1 0
59682 15 16 1 0
59683 16 17 2 0
59684 16 18 1 0
59685 18 19 2 0
59686 19 20 2 0
59687 13 21 1 0
59688 21 22 2 0
59689 21 23 1 0
59690 8 3 1 0
59691 M CHG 2 19 1 20 -1
59692 M END
59693 $$$$
59694
59695 RDKit 2D
59696
59697 18 18 0 0 0 0 0 0 0 0999 V2000
59698 -0.3915 -2.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59699 -1.5572 -1.9892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59700 -2.7229 -1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59701 -4.1233 -1.5828 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59702 -5.2890 -0.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59703 -5.0544 0.8427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59704 -3.6540 1.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59705 -2.4883 0.4363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59706 -1.0879 0.9738 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59707 -1.6255 2.3742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59708 -0.5504 -0.4265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59709 0.3124 1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59710 1.4782 0.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59711 2.8785 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59712 4.0443 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59713 5.4446 0.6986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59714 6.6103 -0.2454 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59715 7.7761 -1.1894 0.0000 N 0 0 0 0 0 2 0 0 0 0 0 0
59716 1 2 3 0
59717 2 3 1 0
59718 3 4 2 0
59719 4 5 1 0
59720 5 6 2 0
59721 6 7 1 0
59722 7 8 2 0
59723 8 9 1 0
59724 9 10 2 0
59725 9 11 2 0
59726 9 12 1 0
59727 12 13 1 0
59728 13 14 1 0
59729 14 15 1 0
59730 15 16 1 0
59731 16 17 2 0
59732 17 18 2 0
59733 8 3 1 0
59734 M CHG 2 17 1 18 -1
59735 M END
59736 $$$$
59737
59738 RDKit 2D
59739
59740 18 18 0 0 0 0 0 0 0 0999 V2000
59741 -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59742 -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59743 -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59744 -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59745 -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59746 -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59747 -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59748 -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59749 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59750 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59751 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59752 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59753 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59754 1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59755 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59756 2.6051 1.4185 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59757 1.9820 2.7830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59758 4.0983 1.2758 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
59759 1 2 3 0
59760 2 3 1 0
59761 3 4 2 0
59762 4 5 1 0
59763 5 6 2 0
59764 6 7 1 0
59765 7 8 2 0
59766 8 9 1 0
59767 9 10 2 0
59768 9 11 2 0
59769 9 12 1 0
59770 12 13 1 0
59771 13 14 2 0
59772 13 15 1 0
59773 12 16 1 0
59774 16 17 2 0
59775 16 18 1 0
59776 8 3 1 0
59777 M CHG 2 16 1 18 -1
59778 M END
59779 $$$$
59780
59781 RDKit 2D
59782
59783 18 18 0 0 0 0 0 0 0 0999 V2000
59784 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59785 -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59786 -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59787 -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59788 -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59789 -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59790 -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59791 -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59792 -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59793 -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59794 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59795 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59796 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59797 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59798 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59799 3.4202 -0.8520 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59800 4.6952 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59801 3.4670 -2.3513 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
59802 1 2 3 0
59803 2 3 1 0
59804 3 4 2 0
59805 4 5 1 0
59806 5 6 2 0
59807 6 7 1 0
59808 7 8 2 0
59809 8 9 1 0
59810 9 10 2 0
59811 9 11 2 0
59812 9 12 1 0
59813 12 13 2 3
59814 13 14 1 0
59815 13 15 1 0
59816 15 16 1 0
59817 16 17 2 0
59818 16 18 1 0
59819 8 3 1 0
59820 M CHG 2 16 1 18 -1
59821 M END
59822 $$$$
59823
59824 RDKit 2D
59825
59826 18 18 0 0 0 0 0 0 0 0999 V2000
59827 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59828 -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59829 -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59830 -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59831 -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59832 -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59833 -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59834 -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59835 -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59836 -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59837 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59838 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59839 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59840 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59841 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59842 3.4202 -0.8520 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59843 4.6952 -0.0619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59844 3.4670 -2.3513 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
59845 1 2 3 0
59846 2 3 1 0
59847 3 4 2 0
59848 4 5 1 0
59849 5 6 2 0
59850 6 7 1 0
59851 7 8 2 0
59852 8 9 1 0
59853 9 10 2 0
59854 9 11 2 0
59855 9 12 1 0
59856 12 13 1 0
59857 13 14 2 0
59858 13 15 1 0
59859 15 16 1 0
59860 16 17 2 0
59861 16 18 1 0
59862 8 3 1 0
59863 M CHG 2 16 1 18 -1
59864 M END
59865 $$$$
59866
59867 RDKit 2D
59868
59869 23 24 0 0 0 0 0 0 0 0999 V2000
59870 -1.8155 -3.3926 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59871 -2.6070 -2.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59872 -3.3985 -0.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59873 -4.8977 -0.8925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59874 -5.6892 0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59875 -4.9814 1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59876 -3.4822 1.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59877 -2.6907 0.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59878 -1.1915 0.5267 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59879 -1.2398 2.0259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59880 -1.1432 -0.9725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59881 0.3077 0.5750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59882 1.0992 -0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59883 0.3914 -2.0217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59884 2.5984 -0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59885 3.3899 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59886 4.8891 -1.8767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59887 5.5968 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59888 4.8054 0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59889 3.3062 0.6717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59890 2.5147 1.9459 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59891 1.0155 1.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59892 3.2224 3.2684 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
59893 1 2 3 0
59894 2 3 1 0
59895 3 4 2 0
59896 4 5 1 0
59897 5 6 2 0
59898 6 7 1 0
59899 7 8 2 0
59900 8 9 1 0
59901 9 10 2 0
59902 9 11 2 0
59903 9 12 1 0
59904 12 13 1 0
59905 13 14 2 0
59906 13 15 1 0
59907 15 16 2 0
59908 16 17 1 0
59909 17 18 2 0
59910 18 19 1 0
59911 19 20 2 0
59912 20 21 1 0
59913 21 22 2 0
59914 21 23 1 0
59915 8 3 1 0
59916 20 15 1 0
59917 M CHG 2 21 1 23 -1
59918 M END
59919 $$$$
59920
59921 RDKit 2D
59922
59923 22 23 0 0 0 0 0 0 0 0999 V2000
59924 -1.0229 -3.1892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59925 -1.9499 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59926 -2.8770 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59927 -4.3618 -1.0441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59928 -5.2888 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59929 -4.7312 1.5276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59930 -3.2464 1.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59931 -2.3193 0.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59932 -0.8346 0.7749 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
59933 -1.0478 2.2597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59934 -0.6213 -0.7098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59935 0.6502 0.9882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59936 1.2079 2.3807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59937 1.5773 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59938 1.0196 -1.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59939 1.9466 -2.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59940 3.4314 -2.5495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59941 3.9891 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59942 3.0620 0.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59943 3.6197 1.4147 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59944 2.6927 2.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59945 5.1045 1.6280 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
59946 1 2 3 0
59947 2 3 1 0
59948 3 4 2 0
59949 4 5 1 0
59950 5 6 2 0
59951 6 7 1 0
59952 7 8 2 0
59953 8 9 1 0
59954 9 10 2 0
59955 9 11 2 0
59956 9 12 1 0
59957 12 13 1 0
59958 12 14 1 0
59959 14 15 2 0
59960 15 16 1 0
59961 16 17 2 0
59962 17 18 1 0
59963 18 19 2 0
59964 19 20 1 0
59965 20 21 2 0
59966 20 22 1 0
59967 8 3 1 0
59968 19 14 1 0
59969 M CHG 2 20 1 22 -1
59970 M END
59971 $$$$
59972
59973 RDKit 2D
59974
59975 22 23 0 0 0 0 0 0 0 0999 V2000
59976 -1.8124 -3.4769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59977 -2.5985 -2.1993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59978 -3.3846 -0.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59979 -4.8840 -0.9638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59980 -5.6701 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59981 -4.9568 1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59982 -3.4574 1.6752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59983 -2.6713 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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59988 1.1136 -0.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
59989 2.6130 -0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59990 3.3991 -2.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59991 4.8985 -1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59992 5.6119 -0.6698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59993 4.8258 0.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59994 3.3264 0.5658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
59995 2.5403 1.8433 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
59996 1.0409 1.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
59997 3.2536 3.1628 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
59998 1 2 3 0
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60014 17 18 1 0
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60018 20 22 1 0
60019 8 3 1 0
60020 19 14 1 0
60021 M CHG 2 20 1 22 -1
60022 M END
60023 $$$$
60024
60025 RDKit 2D
60026
60027 23 24 0 0 0 0 0 0 0 0999 V2000
60028 -2.5634 -3.1937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60029 -3.2394 -1.8547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60030 -3.9155 -0.5157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60031 -5.4131 -0.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60032 -6.0892 0.9073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60033 -5.2676 2.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60034 -3.7699 2.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60035 -3.0939 0.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60036 -1.5962 0.6552 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60037 -1.5122 2.1529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60038 -1.6803 -0.8424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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60040 0.5775 -0.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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60042 2.0751 -0.8518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60043 2.7512 -2.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60044 4.2488 -2.2749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60045 5.0704 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60046 4.3943 0.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60047 5.2159 1.5741 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60048 4.5399 2.9131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60049 6.7136 1.4901 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60050 2.8967 0.4032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60051 1 2 3 0
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60072 19 23 2 0
60073 8 3 1 0
60074 23 15 1 0
60075 M CHG 2 20 1 22 -1
60076 M END
60077 $$$$
60078
60079 RDKit 2D
60080
60081 23 24 0 0 0 0 0 0 0 0999 V2000
60082 -2.3157 -3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60083 -3.1865 -1.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60084 -4.0574 -0.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60085 -5.5505 -0.8740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60086 -6.4214 0.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60087 -5.7991 1.7121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60088 -4.3060 1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60089 -3.4352 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60090 -1.9420 0.7779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60091 -2.0856 2.2710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60092 -1.7985 -0.7152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60093 -0.4489 0.9214 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60094 0.4219 -0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60095 -0.2003 -1.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60096 1.9151 -0.1563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60097 2.7859 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60098 4.2790 -1.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60099 4.9013 0.1307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60100 6.3944 0.2743 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60101 7.0167 1.6391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60102 7.2653 -0.9470 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60103 4.0304 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60104 2.5373 1.2085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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60122 18 19 1 0
60123 19 20 2 0
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60125 18 22 1 0
60126 22 23 2 0
60127 8 3 1 0
60128 23 15 1 0
60129 M CHG 2 19 1 21 -1
60130 M END
60131 $$$$
60132
60133 RDKit 2D
60134
60135 22 23 0 0 0 0 0 0 0 0999 V2000
60136 -0.0249 -2.6309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60137 -1.3651 -1.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60138 -2.7054 -1.2838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60139 -3.9589 -2.1078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60140 -5.2991 -1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60141 -5.3860 0.0632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60142 -4.1326 0.8872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60143 -2.7923 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60144 -1.5388 1.0376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60145 -2.3628 2.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60146 -0.7149 -0.2158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60147 -0.2854 1.8616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60148 -0.3723 3.3591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60149 1.0549 1.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60150 1.1417 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60151 2.4820 -0.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60152 3.7354 -0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60153 5.0757 -0.8325 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60154 6.3292 -0.0085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60155 5.1626 -2.3300 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60156 3.6486 1.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60157 2.3083 2.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60158 1 2 3 0
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60174 17 18 1 0
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60176 18 20 1 0
60177 17 21 1 0
60178 21 22 2 0
60179 8 3 1 0
60180 22 14 1 0
60181 M CHG 2 18 1 20 -1
60182 M END
60183 $$$$
60184
60185 RDKit 2D
60186
60187 22 23 0 0 0 0 0 0 0 0999 V2000
60188 -2.3216 -3.2510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60189 -3.1937 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60190 -4.0657 -0.8101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60191 -5.5587 -0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60192 -6.4308 0.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60193 -5.8098 1.6308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60194 -4.3169 1.7758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60195 -3.4448 0.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60196 -1.9518 0.7003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60197 -2.0968 2.1933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60198 -1.8068 -0.7927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60199 -0.4589 0.8453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60200 0.4132 -0.3751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60201 1.9062 -0.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60202 2.7782 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60203 4.2712 -1.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60204 4.8921 0.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60205 6.3851 0.2048 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60206 7.0060 1.5703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60207 7.2572 -1.0157 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60208 4.0201 1.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60209 2.5271 1.1353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60210 1 2 3 0
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60229 17 21 1 0
60230 21 22 2 0
60231 8 3 1 0
60232 22 14 1 0
60233 M CHG 2 18 1 20 -1
60234 M END
60235 $$$$
60236
60237 RDKit 2D
60238
60239 16 16 0 0 0 0 0 0 0 0999 V2000
60240 0.3135 -3.2379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60241 -0.6271 -2.0694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60242 -1.5677 -0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60243 -3.0499 -1.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60244 -3.9905 0.0371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60245 -3.4489 1.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60246 -1.9667 1.6663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60247 -1.0261 0.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60248 0.4561 0.7282 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60249 0.2257 2.2104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60250 0.6864 -0.7540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60251 1.9383 0.9586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60252 2.4799 2.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60253 2.8789 -0.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60254 2.3373 -1.6087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60255 4.3611 0.0205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60256 1 2 3 0
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60268 12 14 1 0
60269 14 15 2 0
60270 14 16 1 0
60271 8 3 1 0
60272 M END
60273 $$$$
60274
60275 RDKit 2D
60276
60277 16 16 0 0 0 0 0 0 0 0999 V2000
60278 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60279 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60280 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60281 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60282 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60283 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60284 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60285 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60286 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60287 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60288 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60289 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60290 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60291 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60292 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60293 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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60305 12 13 2 3
60306 13 14 1 0
60307 13 15 1 0
60308 15 16 1 0
60309 8 3 1 0
60310 M END
60311 $$$$
60312
60313 RDKit 2D
60314
60315 16 16 0 0 0 0 0 0 0 0999 V2000
60316 0.9600 -2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60317 -0.2349 -1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60318 -1.4297 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60319 -2.8125 -1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60320 -4.0073 -0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60321 -3.8194 0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60322 -2.4367 1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60323 -1.2418 0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60324 0.1409 1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60325 -0.4405 2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60326 0.7223 -0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60327 1.5237 1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60328 2.7185 0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60329 4.1013 1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60330 2.5306 -0.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60331 3.7255 -1.6043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60332 1 2 3 0
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60343 12 13 1 0
60344 13 14 2 0
60345 13 15 1 0
60346 15 16 1 0
60347 8 3 1 0
60348 M END
60349 $$$$
60350
60351 RDKit 2D
60352
60353 16 16 0 0 0 0 0 0 0 0999 V2000
60354 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60355 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60356 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60357 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60358 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60359 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60360 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60361 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60362 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60363 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60364 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60365 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60366 2.5440 -0.1518 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60367 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60368 4.5496 1.4997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60369 4.9771 -1.0630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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60383 14 15 2 0
60384 14 16 1 0
60385 8 3 1 0
60386 M END
60387 $$$$
60388
60389 RDKit 2D
60390
60391 15 15 0 0 0 0 0 0 0 0999 V2000
60392 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60393 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60394 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60395 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60396 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60397 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60398 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60399 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60400 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60401 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60402 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60403 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60404 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60405 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60406 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60407 1 2 3 0
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60417 9 12 1 0
60418 12 13 2 3
60419 13 14 1 0
60420 13 15 1 0
60421 8 3 1 0
60422 M END
60423 $$$$
60424
60425 RDKit 2D
60426
60427 15 15 0 0 0 0 0 0 0 0999 V2000
60428 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60429 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60430 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60431 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60432 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60433 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60434 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60435 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60436 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60437 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60438 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60439 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60440 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60441 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60442 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60443 1 2 3 0
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60445 3 4 2 0
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60455 13 14 2 0
60456 13 15 1 0
60457 8 3 1 0
60458 M END
60459 $$$$
60460
60461 RDKit 2D
60462
60463 13 13 0 0 0 0 0 0 0 0999 V2000
60464 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60465 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60466 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60467 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60468 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60469 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60470 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60471 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60472 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60473 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60474 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60475 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60476 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60477 1 2 3 0
60478 2 3 1 0
60479 3 4 2 0
60480 4 5 1 0
60481 5 6 2 0
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60484 8 9 1 0
60485 9 10 2 0
60486 9 11 2 0
60487 9 12 1 0
60488 12 13 1 0
60489 8 3 1 0
60490 M END
60491 $$$$
60492
60493 RDKit 2D
60494
60495 22 22 0 0 0 0 0 0 0 0999 V2000
60496 -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60497 -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60498 -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60499 -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60500 -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60501 -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60502 -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60503 -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60504 -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60505 -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60506 -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60507 -0.5656 1.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60508 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60509 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60510 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60511 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60512 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60513 7.2040 1.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60514 3.1406 -0.7289 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60515 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60516 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60517 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60518 1 2 3 0
60519 2 3 1 0
60520 3 4 2 0
60521 4 5 1 0
60522 5 6 2 0
60523 6 7 1 0
60524 7 8 2 0
60525 8 9 1 0
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60528 9 12 1 0
60529 12 13 1 0
60530 13 14 1 0
60531 14 15 1 0
60532 15 16 1 0
60533 16 17 1 0
60534 17 18 1 0
60535 15 19 1 0
60536 19 20 1 0
60537 19 21 1 0
60538 21 22 2 0
60539 8 3 1 0
60540 M CHG 2 19 1 20 -1
60541 M END
60542 $$$$
60543
60544 RDKit 2D
60545
60546 22 22 0 0 0 0 0 0 0 0999 V2000
60547 -3.5011 -2.8356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60548 -3.1845 -1.3693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60549 -2.8680 0.0969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60550 -3.9795 1.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60551 -3.6630 2.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60552 -2.2349 3.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60553 -1.1234 2.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60554 -1.4399 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60555 -0.3284 -0.4514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60556 0.3799 0.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60557 -1.3357 -1.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60558 0.7831 -1.4586 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60559 1.8946 -2.4659 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60560 -0.2242 -2.5701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60561 0.2348 -3.9982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60562 1.7903 -0.3471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60563 3.2565 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60564 4.2638 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60565 5.7300 0.1313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60566 1.3313 1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60567 2.3386 2.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60568 1.8796 3.6205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60569 1 2 3 0
60570 2 3 1 0
60571 3 4 2 0
60572 4 5 1 0
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60574 6 7 1 0
60575 7 8 2 0
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60579 9 12 1 0
60580 12 13 1 0
60581 12 14 1 0
60582 14 15 2 0
60583 12 16 1 0
60584 16 17 1 0
60585 17 18 1 0
60586 18 19 1 0
60587 16 20 1 0
60588 20 21 1 0
60589 21 22 1 0
60590 8 3 1 0
60591 M CHG 2 12 1 13 -1
60592 M END
60593 $$$$
60594
60595 RDKit 2D
60596
60597 22 22 0 0 0 0 0 0 0 0999 V2000
60598 -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60599 -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60600 -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60601 -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60602 -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60603 -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60604 -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60605 -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60606 -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60607 -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60608 -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60609 -0.5656 1.8234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60610 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60611 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60612 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60613 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60614 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60615 7.2040 1.2046 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60616 3.1406 -0.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60617 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60618 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60619 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60620 1 2 3 0
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60623 4 5 1 0
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60630 9 12 1 0
60631 12 13 1 0
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60633 14 15 1 0
60634 15 16 1 0
60635 16 17 1 0
60636 17 18 1 0
60637 15 19 1 0
60638 19 20 1 0
60639 19 21 1 0
60640 21 22 2 0
60641 8 3 1 0
60642 M CHG 2 18 1 20 -1
60643 M END
60644 $$$$
60645
60646 RDKit 2D
60647
60648 22 22 0 0 0 0 0 0 0 0999 V2000
60649 -0.9229 -2.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60650 -2.1582 -1.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60651 -3.3936 -0.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60652 -4.7481 -1.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60653 -5.9835 -0.7546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60654 -5.8644 0.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60655 -4.5099 1.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60656 -3.2746 0.5344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60657 -1.9201 1.1789 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60658 -2.5646 2.5334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60659 -1.2756 -0.1756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60660 -0.5656 1.8234 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60661 0.6698 0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60662 2.0243 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60663 3.2597 0.7664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60664 4.6142 1.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60665 5.8496 0.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60666 7.2040 1.2046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60667 3.1406 -0.7289 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60668 1.7861 -1.3734 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60669 4.3760 -1.5797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60670 4.2569 -3.0749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60671 1 2 3 0
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60674 4 5 1 0
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60680 9 11 2 0
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60688 15 19 1 0
60689 19 20 1 0
60690 19 21 1 0
60691 21 22 2 0
60692 8 3 1 0
60693 M CHG 2 12 1 20 -1
60694 M END
60695 $$$$
60696
60697 RDKit 2D
60698
60699 17 17 0 0 0 0 0 0 0 0999 V2000
60700 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60701 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60702 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60703 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60704 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60705 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60706 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60707 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60708 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60709 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60710 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60711 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60712 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60713 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60714 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60715 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60716 4.8858 -0.8223 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60717 1 2 3 0
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60719 3 4 2 0
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60727 9 12 1 0
60728 12 13 1 0
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60730 13 15 1 0
60731 15 16 2 0
60732 15 17 1 0
60733 8 3 1 0
60734 M CHG 1 17 -1
60735 M END
60736 $$$$
60737
60738 RDKit 2D
60739
60740 12 12 0 0 0 0 0 0 0 0999 V2000
60741 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60742 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60743 -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60744 -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60745 -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60746 -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60747 -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60748 -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60749 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60750 2.6337 1.6539 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60751 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60752 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60753 1 2 3 0
60754 2 3 1 0
60755 3 4 2 0
60756 4 5 1 0
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60758 6 7 1 0
60759 7 8 2 0
60760 8 9 1 0
60761 9 10 1 0
60762 9 11 2 0
60763 9 12 2 0
60764 8 3 1 0
60765 M CHG 1 10 1
60766 M END
60767 $$$$
60768
60769 RDKit 2D
60770
60771 21 22 0 0 0 0 0 0 0 0999 V2000
60772 -1.6642 -3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60773 -2.4924 -1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60774 -3.3205 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60775 -4.8177 -0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60776 -5.6459 0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60777 -4.9768 1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60778 -3.4796 1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60779 -2.6515 0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60780 -1.1543 0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60781 -1.2462 2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60782 -1.0625 -0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60783 0.3429 0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60784 1.1710 -0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60785 0.5020 -1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60786 2.6682 -0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60787 3.4963 -1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60788 4.9935 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60789 5.6626 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60790 4.8344 1.1023 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0
60791 5.5035 2.4448 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
60792 3.3372 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60793 1 2 3 0
60794 2 3 1 0
60795 3 4 2 0
60796 4 5 1 0
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60798 6 7 1 0
60799 7 8 2 0
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60805 13 14 2 0
60806 13 15 1 0
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60808 16 17 1 0
60809 17 18 2 0
60810 18 19 1 0
60811 19 20 1 0
60812 19 21 2 0
60813 8 3 1 0
60814 21 15 1 0
60815 M CHG 2 19 1 20 -1
60816 M END
60817 $$$$
60818
60819 RDKit 2D
60820
60821 21 22 0 0 0 0 0 0 0 0999 V2000
60822 -5.6406 2.3468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60823 -5.6921 0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60824 -6.9351 0.0082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60825 -6.5209 -1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60826 -5.0217 -1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60827 -4.5095 -0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60828 -3.0679 0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60829 -1.9883 -0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60830 -0.5466 -0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60831 0.5330 -1.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60832 1.9747 -0.9150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60833 2.3889 -2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60834 1.5604 0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60835 3.4163 -0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60836 4.4959 -1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60837 5.9376 -1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60838 6.2996 0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60839 5.2200 1.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60840 3.7784 0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60841 2.6988 1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60842 1.6191 3.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60843 1 2 1 0
60844 2 3 2 0
60845 3 4 1 0
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60847 5 6 1 0
60848 6 7 1 0
60849 7 8 1 0
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60854 11 13 2 0
60855 11 14 1 0
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60859 17 18 1 0
60860 18 19 2 0
60861 19 20 1 0
60862 20 21 3 0
60863 6 2 1 0
60864 19 14 1 0
60865 M END
60866 $$$$
60867
60868 RDKit 2D
60869
60870 23 24 0 0 0 0 0 0 0 0999 V2000
60871 -5.6127 2.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60872 -5.0473 0.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60873 -5.8389 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60874 -4.8717 -1.6106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60875 -3.4824 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60876 -2.2083 -1.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60877 -0.8857 -1.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60878 0.3884 -1.9207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60879 1.7110 -1.2131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60880 2.4186 -2.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60881 1.0034 0.1095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60882 3.0336 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60883 4.3077 -1.2971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60884 5.6304 -0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60885 5.6789 0.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60886 4.4047 1.7013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60887 3.0821 0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60888 1.8080 1.7853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60889 0.5339 2.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60890 -0.8372 0.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60891 0.4854 1.0777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60892 -2.1113 1.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60893 -3.5909 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60894 1 2 1 0
60895 2 3 1 0
60896 3 4 2 0
60897 4 5 1 0
60898 5 6 1 0
60899 7 6 1 1
60900 7 8 1 0
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60904 9 12 1 0
60905 12 13 2 0
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60912 7 20 1 0
60913 20 21 2 0
60914 20 22 1 0
60915 5 23 2 0
60916 23 2 1 0
60917 17 12 1 0
60918 M END
60919 $$$$
60920
60921 RDKit 2D
60922
60923 23 24 0 0 0 0 0 0 0 0999 V2000
60924 -1.9593 -1.8326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60925 -3.3449 -1.2581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60926 -4.6241 -2.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60927 -5.7644 -1.0667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60928 -5.1898 0.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60929 -3.6945 0.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60930 -2.7199 1.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60931 -1.2451 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60932 -0.7449 -0.3472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60933 0.7298 -0.6211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60934 0.4559 -2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60935 1.0037 0.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60936 2.2046 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60937 2.7048 -2.3091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60938 4.1796 -2.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60939 5.1542 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60940 4.6540 -0.0286 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60941 3.1792 0.2453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60942 2.6790 1.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60943 2.1789 3.0736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60944 -0.2705 2.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60945 -0.7707 3.6214 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60946 1.2043 1.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
60947 1 2 1 0
60948 2 3 1 0
60949 3 4 2 0
60950 4 5 1 0
60951 5 6 2 0
60952 6 7 1 0
60953 8 7 1 1
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60957 10 12 2 0
60958 10 13 1 0
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60960 14 15 1 0
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60966 8 21 1 0
60967 21 22 2 0
60968 21 23 1 0
60969 6 2 1 0
60970 18 13 1 0
60971 M END
60972 $$$$
60973
60974 RDKit 2D
60975
60976 20 21 0 0 0 0 0 0 0 0999 V2000
60977 -1.4736 -3.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60978 -2.5067 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60979 -3.5398 -0.9186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60980 -4.9982 -1.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60981 -6.0313 -0.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60982 -5.6060 1.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60983 -4.1477 1.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60984 -3.1146 0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60985 -1.6562 0.8708 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
60986 -2.0071 2.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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60989 0.8353 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60990 2.2937 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60991 3.3268 -0.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60992 4.7851 -0.2515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60993 5.3584 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60994 6.8539 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
60995 7.2048 -0.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
60996 5.9263 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61000 4 5 1 0
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61013 17 18 2 0
61014 18 19 1 0
61015 19 20 2 0
61016 8 3 1 0
61017 20 16 1 0
61018 M END
61019 $$$$
61020
61021 RDKit 2D
61022
61023 24 26 0 0 0 0 0 0 0 0999 V2000
61024 4.7520 3.2834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61025 4.2202 1.8809 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61026 2.7730 1.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61027 2.7006 -0.0116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61028 1.4460 -0.8338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61029 0.1067 -0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61030 -1.1479 -0.9804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61031 -2.4872 -0.3050 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
61032 -1.8118 1.0343 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61033 -3.1627 -1.6443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61034 -3.8265 0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61035 -3.9112 1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61036 -5.2505 2.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61037 -6.5051 1.7214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61038 -6.4205 0.2238 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61039 -5.0812 -0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61040 -4.9965 -1.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61041 -4.9118 -3.4469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61042 4.1032 -0.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61043 4.6466 -1.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61044 6.1290 -2.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61045 7.0682 -1.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61046 6.5249 0.3977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61047 5.0424 0.6262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61048 1 2 1 0
61049 2 3 1 0
61050 3 4 2 0
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61070 23 24 2 0
61071 24 2 1 0
61072 16 11 1 0
61073 24 19 1 0
61074 M END
61075 $$$$
61076
61077 RDKit 2D
61078
61079 23 25 0 0 0 0 0 0 0 0999 V2000
61080 4.9519 2.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61081 3.9987 1.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61082 2.5014 1.9303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61083 1.9528 0.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61084 0.5008 0.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61085 -0.5514 1.2266 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61086 -2.0033 0.8499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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61088 -2.3800 2.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61089 -3.4552 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61090 -4.5074 1.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61091 -5.9593 1.1656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61092 -6.3591 -0.2801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61093 -5.3069 -1.3492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61094 -3.8550 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61095 -2.8028 -2.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61096 -1.7506 -3.1106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61097 3.1109 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61098 3.1775 -1.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61099 4.5086 -2.6091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61100 5.7730 -1.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61101 5.7064 -0.3037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61102 4.3754 0.3879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61103 1 2 1 0
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61105 3 4 2 0
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61125 23 2 1 0
61126 15 10 1 0
61127 23 18 1 0
61128 M END
61129 $$$$
61130
61131 RDKit 2D
61132
61133 20 21 0 0 0 0 0 0 0 0999 V2000
61134 -6.6436 0.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61135 -5.2935 0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61136 -5.0287 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61137 -3.5427 -1.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61138 -2.8891 -0.2050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61139 -1.4126 0.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61140 -0.9037 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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61142 1.0313 -0.8218 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
61143 1.2961 -2.2982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61144 0.7666 0.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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61146 3.4753 -1.7033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61147 4.9517 -1.4385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61148 5.4607 -0.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61149 4.4932 1.1187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61150 3.0167 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61151 2.0492 2.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61152 1.0817 3.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61153 -3.9711 0.8338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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61170 17 18 1 0
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61172 5 20 1 0
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61174 17 12 1 0
61175 M END
61176 $$$$
61177
61178 RDKit 2D
61179
61180 22 23 0 0 0 0 0 0 0 0999 V2000
61181 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61182 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61183 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61184 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61185 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61186 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61187 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61188 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61189 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
61190 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61191 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61192 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61193 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61194 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61195 3.7879 0.7169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61196 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61197 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61198 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61199 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61200 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61201 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61202 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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61221 13 20 1 0
61222 20 21 2 0
61223 20 22 1 0
61224 8 3 1 0
61225 19 15 1 0
61226 M END
61227 $$$$
61228
61229 RDKit 2D
61230
61231 23 25 0 0 0 0 0 0 0 0999 V2000
61232 -4.0230 -3.4156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61233 -4.1606 -1.9219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61234 -4.2982 -0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61235 -5.6606 0.1994 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61236 -5.7983 1.6931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61237 -4.5735 2.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61238 -3.2111 1.9315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61239 -3.0735 0.4378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61240 -1.7111 -0.1898 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
61241 -1.0835 1.1725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61242 -2.3388 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61243 -0.3488 -0.8175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61244 0.8760 0.0486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61245 0.7383 1.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61246 2.2384 -0.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61247 2.5314 -2.0502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61248 4.0210 -2.2261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61249 4.6487 -0.8637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61250 6.0811 -0.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61251 6.4117 1.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61252 5.3100 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61253 3.8776 1.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61254 3.5469 0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61275 21 22 1 0
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61277 8 3 1 0
61278 23 15 1 0
61279 23 18 1 0
61280 M END
61281 $$$$
61282
61283 RDKit 2D
61284
61285 23 24 0 0 0 0 0 0 0 0999 V2000
61286 -3.6768 -3.0202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61287 -2.9163 -1.7273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61288 -3.6557 -0.4222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61289 -5.1557 -0.4101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61290 -2.8952 0.8707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61291 -3.6347 2.1758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61292 -2.8742 3.4687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61293 -1.3953 0.8585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61294 -0.6348 2.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61295 -0.6558 -0.4465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61296 0.8441 -0.4587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
61297 0.8563 1.0413 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61298 0.8320 -1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61299 2.3441 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61300 3.0835 -1.7759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61301 4.5835 -1.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61302 5.3440 -0.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61303 4.6045 0.8099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61304 3.1046 0.8221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61305 2.3651 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61306 1.6257 3.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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61331 22 2 1 0
61332 19 14 1 0
61333 M END
61334 $$$$
61335
61336 RDKit 2D
61337
61338 23 24 0 0 0 0 0 0 0 0999 V2000
61339 -0.4132 -1.3411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61340 1.0344 -0.9483 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61341 1.4181 0.5018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61342 0.3540 1.5591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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61345 -1.4864 2.6140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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61347 -3.6053 1.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61348 -5.0529 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61349 -5.4366 -0.0122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61350 -4.3725 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61351 -2.9249 -0.6766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61352 -1.8609 -1.7339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61353 -0.7968 -2.7912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61354 2.8657 0.8947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61355 3.2493 2.3448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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61358 5.3774 0.2302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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61360 2.0985 -2.0056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61384 22 2 1 0
61385 13 8 1 0
61386 M END
61387 $$$$
61388
61389 RDKit 2D
61390
61391 22 23 0 0 0 0 0 0 0 0999 V2000
61392 2.6250 -2.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61393 2.7045 -1.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61394 1.4470 -0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61395 0.1101 -1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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61400 -2.3254 1.8645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61402 -4.9198 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61407 1.5265 0.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61436 13 8 1 0
61437 M END
61438 $$$$
61439
61440 RDKit 2D
61441
61442 21 22 0 0 0 0 0 0 0 0999 V2000
61443 -4.3696 -2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61486 M END
61487 $$$$
61488
61489 RDKit 2D
61490
61491 21 22 0 0 0 0 0 0 0 0999 V2000
61492 3.0311 -2.6786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61535 M END
61536 $$$$
61537
61538 RDKit 2D
61539
61540 23 25 0 0 0 0 0 0 0 0999 V2000
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61542 -4.1484 -1.6872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61559 5.4239 1.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61560 3.9355 1.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61561 3.0298 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61562 1.5352 0.6155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61589 M END
61590 $$$$
61591
61592 RDKit 2D
61593
61594 23 24 0 0 0 0 0 0 0 0999 V2000
61595 -4.3636 -2.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61596 -4.2689 -1.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61597 -5.7676 -1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61600 -0.6107 0.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61608 6.2566 -0.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61609 5.3252 1.0362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61610 3.8413 0.8176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61611 2.9099 1.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61642 M RAD 1 23 2
61643 M END
61644 $$$$
61645
61646 RDKit 2D
61647
61648 23 24 0 0 0 0 0 0 0 0999 V2000
61649 5.2776 -0.9506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61650 3.7822 -1.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61651 4.1581 -2.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61652 2.4174 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61653 1.1960 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61654 -0.1687 -1.4426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61655 -1.3901 -0.5719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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61659 -2.4681 1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61660 -3.6895 2.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61661 -5.0543 2.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61662 -5.1977 0.5473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61663 -3.9763 -0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61664 -4.1197 -1.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61665 -4.2631 -3.3097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61666 1.3395 0.6729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61668 1.8543 2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61669 3.7739 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61670 3.9256 0.4245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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61696 M RAD 1 23 2
61697 M END
61698 $$$$
61699
61700 RDKit 2D
61701
61702 23 24 0 0 0 0 0 0 0 0999 V2000
61703 -0.6767 -2.6752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61704 -1.9121 -1.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61705 -3.1475 -0.9736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61707 -5.7374 -0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61709 -4.2638 1.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61710 -3.0284 0.5216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61711 -1.6739 1.1661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
61712 -2.3184 2.5206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61713 -1.0294 -0.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61714 -0.3194 1.8106 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61715 0.9160 0.9599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61716 2.2704 1.6044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61717 2.3895 3.0997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61718 3.5058 0.7536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61719 4.9203 1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61748 8 3 1 0
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61750 M END
61751 $$$$
61752
61753 RDKit 2D
61754
61755 20 21 0 0 0 0 0 0 0 0999 V2000
61756 -2.6321 1.7388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61757 -3.8313 0.8378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61758 -5.2651 1.2784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61759 -6.1273 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61760 -5.2263 -1.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61761 -3.8073 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61762 -2.5799 -1.5242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61763 -1.2195 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61764 0.0080 -1.7544 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61765 1.3684 -1.1224 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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61769 3.9562 -1.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61770 5.3166 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61771 5.4495 0.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61772 4.2221 1.6356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61773 2.8617 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61774 1.6342 1.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61775 0.4067 2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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61797 M END
61798 $$$$
61799
61800 RDKit 2D
61801
61802 20 21 0 0 0 0 0 0 0 0999 V2000
61803 -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61804 -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61805 -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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61808 -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61809 -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61810 -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61818 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61820 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61844 M END
61845 $$$$
61846
61847 RDKit 2D
61848
61849 22 23 0 0 0 0 0 0 0 0999 V2000
61850 -5.3346 -2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61852 -6.9677 -0.5443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61855 -4.6343 1.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61857 -3.0013 -0.6794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61859 -0.4348 -0.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61865 3.7647 -1.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61866 5.1645 -2.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61867 6.3312 -1.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61869 4.6981 0.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61870 4.4650 2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61895 M END
61896 $$$$
61897
61898 RDKit 2D
61899
61900 20 21 0 0 0 0 0 0 0 0999 V2000
61901 -0.8023 -1.8562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61902 -2.1181 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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61905 -4.7496 0.3045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61906 -3.4680 1.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61907 -3.5022 2.5835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61908 -2.1522 0.3636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61909 -0.8706 1.1430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61910 0.4452 0.4227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
61911 -0.2751 -0.8930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61912 1.1654 1.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61913 1.7609 -0.2975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61914 1.7951 -1.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61915 3.1108 -2.5173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61916 4.3925 -1.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61917 4.3583 -0.2384 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61918 3.0426 0.4819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61919 3.0084 1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61920 2.9743 3.4811 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61921 1 2 1 0
61922 2 3 1 0
61923 3 4 1 0
61924 4 5 1 0
61925 5 6 1 0
61926 6 7 1 0
61927 6 8 1 0
61928 8 9 1 0
61929 9 10 1 0
61930 10 11 2 0
61931 10 12 2 0
61932 10 13 1 0
61933 13 14 2 0
61934 14 15 1 0
61935 15 16 2 0
61936 16 17 1 0
61937 17 18 2 0
61938 18 19 1 0
61939 19 20 3 0
61940 8 2 1 0
61941 18 13 1 0
61942 M END
61943 $$$$
61944
61945 RDKit 2D
61946
61947 22 23 0 0 0 0 0 0 0 0999 V2000
61948 -0.7967 -2.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61949 -2.0261 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61950 -3.2555 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61951 -4.6145 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61952 -5.8439 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61953 -5.7144 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61954 -4.3554 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61955 -3.1260 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61956 -1.7670 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
61957 -2.4021 2.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61958 -1.1320 -0.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61959 -0.4081 1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61960 0.8213 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61961 0.6918 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61962 2.1803 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61963 3.4097 0.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
61964 4.8276 1.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61965 5.7313 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61966 7.2310 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61967 4.8719 -1.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61968 3.4371 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
61969 2.2398 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
61970 1 2 3 0
61971 2 3 1 0
61972 3 4 2 0
61973 4 5 1 0
61974 5 6 2 0
61975 6 7 1 0
61976 7 8 2 0
61977 8 9 1 0
61978 9 10 2 0
61979 9 11 2 0
61980 9 12 1 0
61981 12 13 1 0
61982 13 14 2 0
61983 13 15 1 0
61984 15 16 1 0
61985 16 17 1 0
61986 17 18 1 0
61987 18 19 1 0
61988 18 20 1 0
61989 20 21 1 0
61990 21 22 2 0
61991 8 3 1 0
61992 21 16 1 0
61993 M END
61994 $$$$
61995
61996 RDKit 2D
61997
61998 20 21 0 0 0 0 0 0 0 0999 V2000
61999 -0.4400 -2.7028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62000 -1.7055 -1.8975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62001 -2.9710 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62002 -4.3011 -1.7855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62003 -5.5666 -0.9801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62004 -5.5019 0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62005 -4.1717 1.2118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62006 -2.9063 0.4064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62007 -1.5761 1.0997 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62008 -2.2694 2.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62009 -0.8828 -0.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62010 -0.2459 1.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62011 1.0196 0.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62012 2.3498 1.6809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62013 3.6152 0.8756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62014 5.0106 1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62015 5.9653 0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62016 5.1599 -0.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62017 5.7104 -2.3918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62018 3.7075 -0.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62019 1 2 3 0
62020 2 3 1 0
62021 3 4 2 0
62022 4 5 1 0
62023 5 6 2 0
62024 6 7 1 0
62025 7 8 2 0
62026 8 9 1 0
62027 9 10 2 0
62028 9 11 2 0
62029 9 12 1 0
62030 12 13 1 0
62031 13 14 1 0
62032 14 15 1 0
62033 15 16 1 0
62034 16 17 1 0
62035 17 18 1 0
62036 18 19 1 0
62037 18 20 1 0
62038 8 3 1 0
62039 20 15 1 0
62040 M END
62041 $$$$
62042
62043 RDKit 2D
62044
62045 21 22 0 0 0 0 0 0 0 0999 V2000
62046 -7.5180 -1.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62047 -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62048 -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62049 -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62050 -3.4912 0.6781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62051 -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62052 -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62053 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62054 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62055 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62056 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62057 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62058 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62059 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62060 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62061 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62062 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62063 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62064 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62065 -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62066 -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62067 1 2 1 0
62068 2 3 1 0
62069 3 4 1 0
62070 4 5 1 0
62071 5 6 1 0
62072 6 7 1 0
62073 7 8 1 0
62074 8 9 1 0
62075 9 10 2 0
62076 9 11 2 0
62077 9 12 1 0
62078 12 13 2 0
62079 13 14 1 0
62080 14 15 2 0
62081 15 16 1 0
62082 16 17 2 0
62083 17 18 1 0
62084 18 19 3 0
62085 5 20 1 0
62086 20 21 1 0
62087 21 2 1 0
62088 17 12 1 0
62089 M END
62090 $$$$
62091
62092 RDKit 2D
62093
62094 23 24 0 0 0 0 0 0 0 0999 V2000
62095 -8.4723 0.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62096 -7.3029 -0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62097 -5.9047 0.2515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62098 -4.7352 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62099 -4.9640 -2.1704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62100 -3.3370 -0.1449 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62101 -3.1082 1.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62102 -1.7099 1.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62103 -0.5405 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62104 0.8577 1.4844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62105 2.0272 0.5450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62106 1.0878 -0.6244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62107 2.9665 1.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62108 3.1966 -0.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62109 2.9678 -1.8768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62110 4.1372 -2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62111 5.5355 -2.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62112 5.7643 -0.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62113 4.5948 0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62114 4.8236 1.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62115 5.0525 3.1136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62116 -0.7693 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62117 -2.1675 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62118 1 2 1 0
62119 2 3 1 0
62120 3 4 1 0
62121 4 5 2 0
62122 4 6 1 0
62123 6 7 1 0
62124 7 8 1 0
62125 8 9 1 0
62126 9 10 1 0
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62128 11 12 2 0
62129 11 13 2 0
62130 11 14 1 0
62131 14 15 2 0
62132 15 16 1 0
62133 16 17 2 0
62134 17 18 1 0
62135 18 19 2 0
62136 19 20 1 0
62137 20 21 3 0
62138 9 22 1 0
62139 22 23 1 0
62140 23 6 1 0
62141 19 14 1 0
62142 M END
62143 $$$$
62144
62145 RDKit 2D
62146
62147 21 22 0 0 0 0 0 0 0 0999 V2000
62148 -0.4507 -2.7006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62149 -1.6806 -1.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62150 -2.9106 -0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62151 -4.2691 -1.6192 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62152 -5.4991 -0.7606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62153 -5.3705 0.7338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62154 -4.0119 1.3697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62155 -2.7820 0.5111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62156 -1.4234 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62157 -2.0593 2.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62158 -0.7876 -0.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62159 -0.0649 1.7829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62160 1.1651 0.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62161 1.0365 -0.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62162 2.5236 1.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62163 3.7536 0.7015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62164 5.1712 1.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62165 6.0756 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62166 5.2170 -1.2347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62167 3.7819 -0.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62168 2.5853 -1.7026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62169 1 2 3 0
62170 2 3 1 0
62171 3 4 2 0
62172 4 5 1 0
62173 5 6 2 0
62174 6 7 1 0
62175 7 8 2 0
62176 8 9 1 0
62177 9 10 2 0
62178 9 11 2 0
62179 9 12 1 0
62180 12 13 1 0
62181 13 14 2 0
62182 13 15 1 0
62183 15 16 1 0
62184 16 17 1 0
62185 17 18 1 0
62186 18 19 1 0
62187 19 20 1 0
62188 20 21 2 0
62189 8 3 1 0
62190 20 16 1 0
62191 M END
62192 $$$$
62193
62194 RDKit 2D
62195
62196 21 22 0 0 0 0 0 0 0 0999 V2000
62197 -1.6191 -3.0377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62198 -2.6988 -1.9963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62199 -3.7784 -0.9550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62200 -5.2200 -1.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62201 -6.2996 -0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62202 -5.9376 1.1278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62203 -4.4959 1.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62204 -3.4163 0.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62205 -1.9747 0.9150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62206 -2.3889 2.3566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62207 -1.5604 -0.5267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62208 -0.5330 1.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62209 0.5466 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62210 1.9883 0.7022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62211 3.0679 -0.3392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62212 4.5095 0.0751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62213 5.0217 1.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62214 6.5209 1.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62215 6.9351 -0.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62216 5.6921 -0.8477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62217 5.6406 -2.3468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62218 1 2 3 0
62219 2 3 1 0
62220 3 4 2 0
62221 4 5 1 0
62222 5 6 2 0
62223 6 7 1 0
62224 7 8 2 0
62225 8 9 1 0
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62227 9 11 2 0
62228 9 12 1 0
62229 12 13 1 0
62230 13 14 1 0
62231 14 15 1 0
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62233 16 17 1 0
62234 17 18 1 0
62235 18 19 1 0
62236 19 20 1 0
62237 20 21 2 0
62238 8 3 1 0
62239 20 16 1 0
62240 M END
62241 $$$$
62242
62243 RDKit 2D
62244
62245 23 24 0 0 0 0 0 0 0 0999 V2000
62246 -4.5481 2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62247 -3.0487 2.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62248 -2.3377 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62249 -0.8384 0.7887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62250 -0.0500 2.0648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62251 -0.1274 -0.5321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62252 1.3719 -0.5768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62253 1.3273 -2.0761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62254 1.4166 0.9226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62255 2.8713 -0.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62256 3.5823 -1.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62257 5.0816 -1.9869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62258 5.8699 -0.7108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62259 5.1589 0.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62260 3.6596 0.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62261 2.9486 1.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62262 2.2376 3.2963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62263 -3.1261 -0.4428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62264 -2.5570 -1.8307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62265 -3.7011 -2.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62266 -4.9773 -2.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62267 -4.6219 -0.5551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62268 -5.5919 0.5890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62269 1 2 1 0
62270 3 2 1 1
62271 3 4 1 0
62272 4 5 2 0
62273 4 6 1 0
62274 6 7 1 0
62275 7 8 2 0
62276 7 9 2 0
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62278 10 11 2 0
62279 11 12 1 0
62280 12 13 2 0
62281 13 14 1 0
62282 14 15 2 0
62283 15 16 1 0
62284 16 17 3 0
62285 3 18 1 0
62286 18 19 1 0
62287 19 20 1 0
62288 20 21 1 0
62289 21 22 1 0
62290 22 23 2 0
62291 15 10 1 0
62292 22 18 1 0
62293 M END
62294 $$$$
62295
62296 RDKit 2D
62297
62298 19 20 0 0 0 0 0 0 0 0999 V2000
62299 -0.3326 -2.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62300 -1.5400 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62301 -2.7475 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62302 -4.1220 -1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62303 -5.3294 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62304 -5.1623 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62305 -3.7879 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62306 -2.5804 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62307 -1.2059 1.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62308 -1.8066 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62309 -0.6053 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62310 0.1685 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62311 1.3760 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62312 2.7505 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62313 3.9579 0.4801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62314 5.3876 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62315 6.2609 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62316 5.3709 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62317 3.9476 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62318 1 2 3 0
62319 2 3 1 0
62320 3 4 2 0
62321 4 5 1 0
62322 5 6 2 0
62323 6 7 1 0
62324 7 8 2 0
62325 8 9 1 0
62326 9 10 2 0
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62328 9 12 1 0
62329 12 13 1 0
62330 13 14 1 0
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62333 16 17 1 0
62334 17 18 1 0
62335 18 19 1 0
62336 8 3 1 0
62337 19 15 1 0
62338 M END
62339 $$$$
62340
62341 RDKit 2D
62342
62343 20 21 0 0 0 0 0 0 0 0999 V2000
62344 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62345 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62346 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62347 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62348 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62349 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62350 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62351 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62352 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62353 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62354 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62355 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62356 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62357 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62358 2.9508 0.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62359 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62360 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62361 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62362 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62363 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62364 1 2 3 0
62365 2 3 1 0
62366 3 4 2 0
62367 4 5 1 0
62368 5 6 2 0
62369 6 7 1 0
62370 7 8 2 0
62371 8 9 1 0
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62377 13 15 1 0
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62381 18 19 1 0
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62383 8 3 1 0
62384 20 15 1 0
62385 M END
62386 $$$$
62387
62388 RDKit 2D
62389
62390 21 22 0 0 0 0 0 0 0 0999 V2000
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62392 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62393 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62394 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62395 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62396 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62397 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62398 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62399 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62400 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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62403 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62404 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62405 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62407 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62409 7.3551 0.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62410 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62411 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62413 2 3 1 0
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62433 21 16 1 0
62434 M END
62435 $$$$
62436
62437 RDKit 2D
62438
62439 20 21 0 0 0 0 0 0 0 0999 V2000
62440 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62441 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62442 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62444 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62445 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62446 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62447 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62448 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62449 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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62452 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62453 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62455 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62456 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62457 6.0958 -1.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62458 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62459 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62481 M END
62482 $$$$
62483
62484 RDKit 2D
62485
62486 18 19 0 0 0 0 0 0 0 0999 V2000
62487 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62488 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62489 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62490 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62491 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62492 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62493 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62494 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62495 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62496 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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62499 2.1217 0.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62500 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62501 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62502 4.5512 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62503 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62504 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62522 8 3 1 0
62523 18 13 1 0
62524 M END
62525 $$$$
62526
62527 RDKit 2D
62528
62529 19 20 0 0 0 0 0 0 0 0999 V2000
62530 3.3057 3.3056 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62531 3.2071 1.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62532 3.1085 0.3121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62535 2.9113 -2.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62536 1.6643 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62537 1.7629 -0.3509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62544 -3.2272 -1.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62545 -4.6925 -1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62546 -5.3555 -0.1259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62547 -4.7169 1.2314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62548 -3.2576 1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62565 17 18 1 0
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62567 8 3 1 0
62568 19 13 1 0
62569 M END
62570 $$$$
62571
62572 RDKit 2D
62573
62574 19 20 0 0 0 0 0 0 0 0999 V2000
62575 0.6347 -2.5028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62576 -0.6544 -1.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62577 -1.9434 -0.9687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62580 -4.5215 0.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62581 -3.2127 1.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62582 -1.9237 0.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62583 -0.6148 1.2640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62584 -1.3477 2.5728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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62587 1.9830 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62588 3.3613 1.8217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62589 4.3502 0.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62590 3.5831 -0.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62591 4.1751 -1.9734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62592 2.1201 -0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62593 0.9923 -1.2529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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62610 16 18 1 0
62611 18 19 2 0
62612 8 3 1 0
62613 18 13 1 0
62614 M END
62615 $$$$
62616
62617 RDKit 2D
62618
62619 21 22 0 0 0 0 0 0 0 0999 V2000
62620 0.1570 -2.3235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62621 -1.2380 -1.7722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62622 -2.6330 -1.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62626 -4.2481 0.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62627 -2.8531 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62628 -1.6781 1.1953 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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62632 0.8918 1.5765 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62633 1.1119 0.0927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62634 2.5069 -0.4586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62635 3.6819 0.4739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62636 5.0769 -0.0774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62637 5.2969 -1.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62638 6.6919 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62639 3.4618 1.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62640 2.0668 2.5089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62659 16 20 1 0
62660 20 21 1 0
62661 8 3 1 0
62662 21 13 1 0
62663 M END
62664 $$$$
62665
62666 RDKit 2D
62667
62668 19 20 0 0 0 0 0 0 0 0999 V2000
62669 -6.0891 -1.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62671 -4.5697 1.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62672 -3.2016 1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62673 -1.9849 0.7568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62674 -0.6168 1.3719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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62677 1.4772 1.7113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62678 1.8167 -0.3826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62679 1.6653 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62680 2.8820 -2.7522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62681 4.2501 -2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62682 4.4015 -0.6448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62683 3.1848 0.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62684 3.3361 1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62685 3.4875 3.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62686 -2.1362 -0.7356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62687 -3.5043 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62688 1 2 1 0
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62702 15 16 1 0
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62704 5 18 1 0
62705 18 19 1 0
62706 19 2 1 0
62707 15 10 1 0
62708 M END
62709 $$$$
62710
62711 RDKit 2D
62712
62713 22 23 0 0 0 0 0 0 0 0999 V2000
62714 -7.9445 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62715 -6.4451 -0.2285 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62716 -5.7571 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62720 -1.8482 1.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62721 -0.5859 0.4898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62722 0.7470 1.1777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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62728 4.4631 -2.7517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62729 5.7961 -2.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62730 5.8667 -0.5654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62731 4.6045 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62732 4.6751 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62733 4.7458 3.2416 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62734 -4.3793 1.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62735 -5.8319 1.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62755 6 21 1 0
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62757 22 2 1 0
62758 18 13 1 0
62759 M END
62760 $$$$
62761
62762 RDKit 2D
62763
62764 20 21 0 0 0 0 0 0 0 0999 V2000
62765 -1.6216 -3.4740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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62767 -3.1708 -0.9050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62768 -4.6706 -0.9335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62769 -5.4452 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62770 -4.7201 1.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62771 -3.2203 1.6926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62778 2.8281 -0.7906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62779 3.5532 0.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62780 5.0529 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62781 5.8275 -0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62782 7.3273 -0.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62783 2.7786 1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62806 M END
62807 $$$$
62808
62809 RDKit 2D
62810
62811 20 21 0 0 0 0 0 0 0 0999 V2000
62812 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62813 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62825 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62826 3.6417 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62827 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62829 6.0958 -1.1099 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62830 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62831 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62853 M END
62854 $$$$
62855
62856 RDKit 2D
62857
62858 18 19 0 0 0 0 0 0 0 0999 V2000
62859 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62860 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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62862 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62863 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62864 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62865 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62866 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62867 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62868 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62869 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62870 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62871 2.3127 0.9012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62872 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62873 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62874 3.7293 -1.0695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62875 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62876 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62877 1 2 3 0
62878 2 3 1 0
62879 3 4 2 0
62880 4 5 1 0
62881 5 6 2 0
62882 6 7 1 0
62883 7 8 2 0
62884 8 9 1 0
62885 9 10 2 0
62886 9 11 2 0
62887 9 12 1 0
62888 12 13 1 0
62889 13 14 1 0
62890 14 15 1 0
62891 15 16 1 0
62892 16 17 1 0
62893 17 18 2 0
62894 8 3 1 0
62895 17 13 1 0
62896 M END
62897 $$$$
62898
62899 RDKit 2D
62900
62901 21 22 0 0 0 0 0 0 0 0999 V2000
62902 -1.8412 -3.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62903 -2.8678 -2.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62904 -3.8945 -0.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62905 -5.3549 -1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62906 -6.3815 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62907 -5.9477 1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62908 -4.4873 1.6168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62909 -3.4607 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62910 -2.0003 0.8654 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62911 -2.3425 2.3259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62912 -1.6580 -0.5950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62913 -0.5398 1.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62914 0.4868 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62915 1.9472 0.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62916 2.9739 -0.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62917 4.4343 -0.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62918 5.4609 -1.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62919 6.9214 -1.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62920 7.3551 0.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62921 6.3285 1.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62922 4.8681 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62923 1 2 3 0
62924 2 3 1 0
62925 3 4 2 0
62926 4 5 1 0
62927 5 6 2 0
62928 6 7 1 0
62929 7 8 2 0
62930 8 9 1 0
62931 9 10 2 0
62932 9 11 2 0
62933 9 12 1 0
62934 12 13 1 0
62935 13 14 1 0
62936 14 15 1 0
62937 15 16 1 0
62938 16 17 1 0
62939 17 18 1 0
62940 18 19 1 0
62941 19 20 1 0
62942 20 21 1 0
62943 8 3 1 0
62944 21 16 1 0
62945 M END
62946 $$$$
62947
62948 RDKit 2D
62949
62950 20 21 0 0 0 0 0 0 0 0999 V2000
62951 -0.5740 -2.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62952 -1.8011 -1.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62953 -3.0281 -1.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62954 -4.3888 -1.6783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62955 -5.6159 -0.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62956 -5.4823 0.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62957 -4.1216 1.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62958 -2.8945 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62959 -1.5338 1.0784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
62960 -2.1652 2.4391 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62961 -0.9025 -0.2823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62962 -0.1732 1.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62963 1.0539 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62964 2.4146 1.4783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62965 3.6417 0.6156 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62966 3.5081 -0.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62967 4.7351 -1.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62968 6.0958 -1.1099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
62969 6.2294 0.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62970 5.0023 1.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
62971 1 2 3 0
62972 2 3 1 0
62973 3 4 2 0
62974 4 5 1 0
62975 5 6 2 0
62976 6 7 1 0
62977 7 8 2 0
62978 8 9 1 0
62979 9 10 2 0
62980 9 11 2 0
62981 9 12 1 0
62982 12 13 1 0
62983 13 14 1 0
62984 14 15 1 0
62985 15 16 1 0
62986 16 17 1 0
62987 17 18 1 0
62988 18 19 1 0
62989 19 20 1 0
62990 8 3 1 0
62991 20 15 1 0
62992 M END
62993 $$$$
62994
62995 RDKit 2D
62996
62997 18 19 0 0 0 0 0 0 0 0999 V2000
62998 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
62999 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63000 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63001 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63002 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63003 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63004 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63005 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63006 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63007 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63008 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63009 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63010 2.1217 0.8691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63011 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63012 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63013 4.5512 -0.8910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63014 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63015 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63016 1 2 3 0
63017 2 3 1 0
63018 3 4 2 0
63019 4 5 1 0
63020 5 6 2 0
63021 6 7 1 0
63022 7 8 2 0
63023 8 9 1 0
63024 9 10 2 0
63025 9 11 2 0
63026 9 12 1 0
63027 12 13 1 0
63028 13 14 1 0
63029 14 15 1 0
63030 15 16 1 0
63031 16 17 1 0
63032 17 18 1 0
63033 8 3 1 0
63034 18 13 1 0
63035 M END
63036 $$$$
63037
63038 RDKit 2D
63039
63040 23 25 0 0 0 0 0 0 0 0999 V2000
63041 -0.8589 -2.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63042 -2.0733 -1.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63043 -3.2877 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63044 -4.6574 -1.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63045 -5.8718 -0.7658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63046 -5.7165 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63047 -4.3468 1.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63048 -3.1324 0.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63049 -1.7627 1.0687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63050 -1.1512 -0.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63051 -2.3741 2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63052 -0.3930 1.6801 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63053 0.8214 0.7997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63054 0.6661 -0.6923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63055 1.8806 -1.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63056 3.2503 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63057 4.4647 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63058 5.8344 -1.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63059 5.9897 0.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63060 4.7753 1.1422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63061 3.4056 0.5307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63062 2.1912 1.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63063 2.3464 2.9031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63064 1 2 3 0
63065 2 3 1 0
63066 3 4 2 0
63067 4 5 1 0
63068 5 6 2 0
63069 6 7 1 0
63070 7 8 2 0
63071 8 9 1 0
63072 9 10 2 0
63073 9 11 2 0
63074 9 12 1 0
63075 12 13 1 0
63076 13 14 1 0
63077 14 15 2 0
63078 15 16 1 0
63079 16 17 2 0
63080 17 18 1 0
63081 18 19 2 0
63082 19 20 1 0
63083 20 21 2 0
63084 21 22 1 0
63085 22 23 2 0
63086 8 3 1 0
63087 22 13 1 0
63088 21 16 1 0
63089 M END
63090 $$$$
63091
63092 RDKit 2D
63093
63094 22 24 0 0 0 0 0 0 0 0999 V2000
63095 -4.5528 2.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63096 -3.4434 1.5345 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63097 -2.0143 1.9906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63098 -0.9049 0.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63099 -1.2245 -0.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63100 -0.1151 -1.4941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63101 1.3139 -1.0381 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63102 0.8579 0.3909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63103 1.7699 -2.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63104 2.7429 -0.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63105 3.8523 -1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63106 5.2813 -1.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63107 5.6009 0.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63108 4.4915 1.3395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63109 3.0625 0.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63110 1.9531 1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63111 0.8437 2.9026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63112 -2.6535 -0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63113 -3.2708 -2.3076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63114 -4.7618 -2.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63115 -5.0659 -0.6742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63116 -3.7629 0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63117 1 2 1 0
63118 2 3 1 0
63119 3 4 2 0
63120 4 5 1 0
63121 5 6 1 0
63122 6 7 1 0
63123 7 8 2 0
63124 7 9 2 0
63125 7 10 1 0
63126 10 11 2 0
63127 11 12 1 0
63128 12 13 2 0
63129 13 14 1 0
63130 14 15 2 0
63131 15 16 1 0
63132 16 17 3 0
63133 5 18 2 0
63134 18 19 1 0
63135 19 20 2 0
63136 20 21 1 0
63137 21 22 2 0
63138 22 2 1 0
63139 15 10 1 0
63140 22 18 1 0
63141 M END
63142 $$$$
63143
63144 RDKit 2D
63145
63146 20 21 0 0 0 0 0 0 0 0999 V2000
63147 -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63148 -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63149 -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63150 -5.2087 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63151 -4.8082 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63152 -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63153 -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63154 -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63155 -0.2688 -1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63156 1.1767 -0.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63157 1.5772 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63158 0.7762 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63159 2.6222 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63160 3.6919 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63161 5.1374 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63162 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63163 4.4437 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63164 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63165 1.9285 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63166 0.8589 3.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63167 1 2 1 0
63168 2 3 1 0
63169 3 4 1 0
63170 4 5 1 0
63171 5 6 1 0
63172 6 7 1 0
63173 7 8 1 1
63174 8 9 1 0
63175 9 10 1 0
63176 10 11 2 0
63177 10 12 2 0
63178 10 13 1 0
63179 13 14 2 0
63180 14 15 1 0
63181 15 16 2 0
63182 16 17 1 0
63183 17 18 2 0
63184 18 19 1 0
63185 19 20 3 0
63186 7 3 1 0
63187 18 13 1 0
63188 M END
63189 $$$$
63190
63191 RDKit 2D
63192
63193 20 21 0 0 0 0 0 0 0 0999 V2000
63194 -1.3993 3.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63195 -2.3098 2.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63196 -1.7328 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63197 -2.6434 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63198 -4.1429 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63199 -4.6406 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63200 -3.4486 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63201 -2.2143 -1.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63202 -0.7992 -1.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63203 0.3393 -0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63204 1.3159 -2.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63205 -0.6373 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63206 1.4778 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63207 1.2012 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63208 2.3398 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63209 3.7548 2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63210 4.0313 0.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63211 2.8928 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63212 3.1694 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63213 3.4459 -3.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63214 1 2 1 0
63215 2 3 1 0
63216 4 3 1 6
63217 4 5 1 0
63218 5 6 1 0
63219 6 7 1 0
63220 7 8 1 0
63221 8 9 1 0
63222 9 10 1 0
63223 10 11 2 0
63224 10 12 2 0
63225 10 13 1 0
63226 13 14 2 0
63227 14 15 1 0
63228 15 16 2 0
63229 16 17 1 0
63230 17 18 2 0
63231 18 19 1 0
63232 19 20 3 0
63233 8 4 1 0
63234 18 13 1 0
63235 M END
63236 $$$$
63237
63238 RDKit 2D
63239
63240 20 21 0 0 0 0 0 0 0 0999 V2000
63241 -5.1568 2.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63242 -3.8919 1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63243 -3.9577 0.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63244 -5.2087 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63245 -4.8082 -1.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63246 -3.3096 -2.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63247 -2.7840 -0.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63248 -1.3385 -0.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63249 -0.2688 -1.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63250 1.1767 -0.8819 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63251 1.5772 -2.3275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63252 0.7762 0.5636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63253 2.6222 -0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63254 3.6919 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63255 5.1374 -1.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63256 5.5133 0.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63257 4.4437 1.3712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63258 2.9982 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63259 1.9285 2.0223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63260 0.8589 3.0739 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63261 1 2 1 0
63262 2 3 1 0
63263 3 4 1 0
63264 4 5 1 0
63265 5 6 1 0
63266 6 7 1 0
63267 7 8 1 6
63268 8 9 1 0
63269 9 10 1 0
63270 10 11 2 0
63271 10 12 2 0
63272 10 13 1 0
63273 13 14 2 0
63274 14 15 1 0
63275 15 16 2 0
63276 16 17 1 0
63277 17 18 2 0
63278 18 19 1 0
63279 19 20 3 0
63280 7 3 1 0
63281 18 13 1 0
63282 M END
63283 $$$$
63284
63285 RDKit 2D
63286
63287 20 21 0 0 0 0 0 0 0 0999 V2000
63288 -1.3993 3.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63289 -2.3098 2.6643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63290 -1.7328 1.2797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63291 -2.6434 0.0877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63292 -4.1429 0.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63293 -4.6406 -1.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63294 -3.4486 -2.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63295 -2.2143 -1.3496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63296 -0.7992 -1.8472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63297 0.3393 -0.8706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63298 1.3159 -2.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63299 -0.6373 0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63300 1.4778 0.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63301 1.2012 1.5803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63302 2.3398 2.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63303 3.7548 2.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63304 4.0313 0.5850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63305 2.8928 -0.3916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63306 3.1694 -1.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63307 3.4459 -3.3402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63308 1 2 1 0
63309 2 3 1 0
63310 4 3 1 1
63311 4 5 1 0
63312 5 6 1 0
63313 6 7 1 0
63314 7 8 1 0
63315 8 9 1 0
63316 9 10 1 0
63317 10 11 2 0
63318 10 12 2 0
63319 10 13 1 0
63320 13 14 2 0
63321 14 15 1 0
63322 15 16 2 0
63323 16 17 1 0
63324 17 18 2 0
63325 18 19 1 0
63326 19 20 3 0
63327 8 4 1 0
63328 18 13 1 0
63329 M END
63330 $$$$
63331
63332 RDKit 2D
63333
63334 23 25 0 0 0 0 0 0 0 0999 V2000
63335 0.7760 -2.7194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63336 -0.5863 -2.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63337 -1.9485 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63338 -3.1734 -2.3293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63339 -4.5357 -1.7013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63340 -4.6730 -0.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63341 -3.4480 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63342 -2.0858 0.0302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63343 -0.8609 0.8959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63344 -1.7266 2.1209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63345 0.0049 -0.3290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63346 0.3641 1.7617 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63347 0.3837 3.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63348 -0.8182 4.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63349 1.8162 3.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63350 2.6819 2.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63351 1.7845 1.2795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63352 2.2293 -0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63353 1.2112 -1.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63354 1.6560 -2.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63355 3.1190 -3.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63356 4.1372 -1.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63357 3.6924 -0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63358 1 2 3 0
63359 2 3 1 0
63360 3 4 2 0
63361 4 5 1 0
63362 5 6 2 0
63363 6 7 1 0
63364 7 8 2 0
63365 8 9 1 0
63366 9 10 2 0
63367 9 11 2 0
63368 9 12 1 0
63369 12 13 1 0
63370 13 14 1 0
63371 13 15 2 0
63372 15 16 1 0
63373 16 17 1 0
63374 17 18 1 0
63375 18 19 2 0
63376 19 20 1 0
63377 20 21 2 0
63378 21 22 1 0
63379 22 23 2 0
63380 8 3 1 0
63381 17 12 1 0
63382 23 18 1 0
63383 M END
63384 $$$$
63385
63386 RDKit 2D
63387
63388 23 25 0 0 0 0 0 0 0 0999 V2000
63389 0.2927 -1.7862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63390 -1.1880 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63391 -2.6687 -1.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63392 -3.6166 -2.4696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63393 -5.0973 -2.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63394 -5.6302 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63395 -4.6824 0.3347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63396 -3.2016 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63397 -2.2538 1.2577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63398 -3.4164 2.2055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63399 -1.0912 0.3098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63400 -1.3059 2.4203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63401 0.1748 2.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63402 1.2390 3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63403 2.5732 2.5524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63404 2.3337 1.0716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63405 3.3908 0.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63406 2.9977 -1.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63407 4.0549 -2.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63408 5.5050 -2.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63409 5.8981 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63410 4.8410 0.3909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63411 0.8513 0.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63412 1 2 3 0
63413 2 3 1 0
63414 3 4 2 0
63415 4 5 1 0
63416 5 6 2 0
63417 6 7 1 0
63418 7 8 2 0
63419 8 9 1 0
63420 9 10 2 0
63421 9 11 2 0
63422 9 12 1 0
63423 12 13 1 0
63424 13 14 2 0
63425 14 15 1 0
63426 15 16 1 0
63427 16 17 1 0
63428 17 18 2 0
63429 18 19 1 0
63430 19 20 2 0
63431 20 21 1 0
63432 21 22 2 0
63433 16 23 1 0
63434 8 3 1 0
63435 23 13 1 0
63436 22 17 1 0
63437 M END
63438 $$$$
63439
63440 RDKit 2D
63441
63442 23 25 0 0 0 0 0 0 0 0999 V2000
63443 6.9895 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63444 6.5113 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63445 5.0409 -0.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63446 4.0488 -1.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63447 2.5784 -0.8391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63448 2.1002 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63449 3.0923 1.7076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63450 4.5627 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63451 3.3155 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63452 2.7864 0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63453 0.6298 0.8793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63454 -0.3623 -0.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63455 -1.8326 0.0510 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63456 -1.5360 1.5213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63457 -2.1293 -1.4194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63458 -3.3030 0.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63459 -3.7813 1.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63460 -5.2516 2.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63461 -6.2437 0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63462 -5.7655 -0.4807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63463 -4.2951 -0.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63464 -3.8169 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63465 -3.3387 -3.6208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63466 1 2 1 0
63467 3 2 1 1
63468 3 4 1 0
63469 4 5 1 0
63470 5 6 1 0
63471 6 7 1 0
63472 8 7 1 6
63473 8 9 1 0
63474 9 10 1 0
63475 10 11 1 1
63476 11 12 1 0
63477 12 13 1 0
63478 13 14 2 0
63479 13 15 2 0
63480 13 16 1 0
63481 16 17 2 0
63482 17 18 1 0
63483 18 19 2 0
63484 19 20 1 0
63485 20 21 2 0
63486 21 22 1 0
63487 22 23 3 0
63488 8 3 1 0
63489 21 16 1 0
63490 10 5 1 0
63491 M END
63492 $$$$
63493
63494 RDKit 2D
63495
63496 22 23 0 0 0 0 0 0 0 0999 V2000
63497 -0.1885 -3.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63498 -1.2966 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63499 -2.4047 -1.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63500 -3.8343 -1.6352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63501 -4.9424 -0.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63502 -4.6209 0.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63503 -3.1913 1.2951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63504 -2.0832 0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63505 -0.6536 0.7383 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63506 -1.1078 2.1679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63507 -0.1994 -0.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63508 0.7760 1.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63509 1.0975 2.6576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63510 2.5271 3.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63511 -0.0106 3.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63512 1.8841 0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63513 3.3533 0.4837 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63514 4.0948 -0.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63515 5.5855 -0.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63516 3.0838 -1.9283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63517 1.7175 -1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63518 0.4136 -2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63519 1 2 3 0
63520 2 3 1 0
63521 3 4 2 0
63522 4 5 1 0
63523 5 6 2 0
63524 6 7 1 0
63525 7 8 2 0
63526 8 9 1 0
63527 9 10 2 0
63528 9 11 2 0
63529 9 12 1 0
63530 12 13 1 0
63531 13 14 1 0
63532 13 15 2 0
63533 12 16 1 0
63534 16 17 1 0
63535 17 18 1 0
63536 18 19 1 0
63537 18 20 2 0
63538 20 21 1 0
63539 21 22 1 0
63540 8 3 1 0
63541 21 16 2 0
63542 M END
63543 $$$$
63544
63545 RDKit 2D
63546
63547 22 23 0 0 0 0 0 0 0 0999 V2000
63548 -0.7967 -2.7011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63549 -2.0261 -1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63550 -3.2555 -0.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63551 -4.6145 -1.6174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63552 -5.8439 -0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63553 -5.7144 0.7364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63554 -4.3554 1.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63555 -3.1260 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63556 -1.7670 1.1470 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63557 -2.4021 2.5060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63558 -1.1320 -0.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63559 -0.4081 1.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63560 0.8213 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63561 0.6918 -0.5717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63562 2.1803 1.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63563 3.4097 0.6983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63564 4.8276 1.1878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63565 5.7313 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63566 7.2310 0.0179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63567 4.8719 -1.2389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63568 3.4371 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63569 2.2398 -1.7051 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63570 1 2 3 0
63571 2 3 1 0
63572 3 4 2 0
63573 4 5 1 0
63574 5 6 2 0
63575 6 7 1 0
63576 7 8 2 0
63577 8 9 1 0
63578 9 10 2 0
63579 9 11 2 0
63580 9 12 1 0
63581 12 13 1 0
63582 13 14 2 0
63583 13 15 1 0
63584 15 16 1 0
63585 16 17 1 0
63586 17 18 1 0
63587 18 19 1 0
63588 18 20 2 0
63589 20 21 1 0
63590 21 22 1 0
63591 8 3 1 0
63592 21 16 2 0
63593 M END
63594 $$$$
63595
63596 RDKit 2D
63597
63598 22 23 0 0 0 0 0 0 0 0999 V2000
63599 -0.3173 -3.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63600 -1.4350 -2.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63601 -2.5527 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63602 -3.9779 -1.6918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63603 -5.0956 -0.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63604 -4.7881 0.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63605 -3.3629 1.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63606 -2.2452 0.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63607 -0.8200 0.7119 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63608 -1.2878 2.1371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63609 -0.3523 -0.7133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63610 0.6052 1.1796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63611 1.0644 2.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63612 0.1791 3.8185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63613 2.5644 2.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63614 3.0322 1.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63615 4.4602 0.7276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63616 1.8213 0.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63617 1.8258 -1.1984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63618 3.1271 -1.9445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63619 3.1315 -3.4445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63620 4.4238 -1.1906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63621 1 2 3 0
63622 2 3 1 0
63623 3 4 2 0
63624 4 5 1 0
63625 5 6 2 0
63626 6 7 1 0
63627 7 8 2 0
63628 8 9 1 0
63629 9 10 2 0
63630 9 11 2 0
63631 9 12 1 0
63632 12 13 1 0
63633 13 14 1 0
63634 13 15 2 0
63635 15 16 1 0
63636 16 17 1 0
63637 16 18 2 0
63638 18 19 1 0
63639 19 20 1 0
63640 20 21 1 0
63641 20 22 2 0
63642 8 3 1 0
63643 18 12 1 0
63644 M END
63645 $$$$
63646
63647 RDKit 2D
63648
63649 22 23 0 0 0 0 0 0 0 0999 V2000
63650 -0.9152 -2.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63651 -2.0215 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63652 -3.1278 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63653 -4.5582 -1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63654 -5.6646 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63655 -5.3405 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63656 -3.9101 1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63657 -2.8038 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63658 -1.3734 1.0026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63659 -1.8250 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63660 -0.9217 -0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63661 0.0570 1.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63662 1.1633 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63663 0.8393 -1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63664 2.5937 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63665 3.0691 2.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63666 4.5690 2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63667 5.0207 0.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63668 3.7999 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63669 3.7874 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63670 5.0802 -2.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63671 2.4822 -2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63672 1 2 3 0
63673 2 3 1 0
63674 3 4 2 0
63675 4 5 1 0
63676 5 6 2 0
63677 6 7 1 0
63678 7 8 2 0
63679 8 9 1 0
63680 9 10 2 0
63681 9 11 2 0
63682 9 12 1 0
63683 12 13 1 0
63684 13 14 2 0
63685 13 15 1 0
63686 15 16 1 0
63687 16 17 1 0
63688 17 18 2 0
63689 18 19 1 0
63690 19 20 1 0
63691 20 21 1 0
63692 20 22 2 0
63693 8 3 1 0
63694 19 15 2 0
63695 M END
63696 $$$$
63697
63698 RDKit 2D
63699
63700 22 23 0 0 0 0 0 0 0 0999 V2000
63701 -0.9152 -2.9395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63702 -2.0215 -1.9265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63703 -3.1278 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63704 -4.5582 -1.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63705 -5.6646 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63706 -5.3405 1.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63707 -3.9101 1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63708 -2.8038 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63709 -1.3734 1.0026 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63710 -1.8250 2.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63711 -0.9217 -0.4278 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63712 0.0570 1.4543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63713 1.1633 0.4413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63714 0.8393 -1.0232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63715 2.5937 0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63716 3.0691 2.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63717 4.5690 2.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63718 5.0207 0.8728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63719 3.7999 0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63720 3.7874 -1.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63721 5.0802 -2.2595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63722 2.4822 -2.2379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63723 1 2 3 0
63724 2 3 1 0
63725 3 4 2 0
63726 4 5 1 0
63727 5 6 2 0
63728 6 7 1 0
63729 7 8 2 0
63730 8 9 1 0
63731 9 10 2 0
63732 9 11 2 0
63733 9 12 1 0
63734 12 13 1 0
63735 13 14 2 0
63736 13 15 1 0
63737 15 16 1 0
63738 16 17 2 0
63739 17 18 1 0
63740 18 19 1 0
63741 19 20 1 0
63742 20 21 1 0
63743 20 22 2 0
63744 8 3 1 0
63745 19 15 2 0
63746 M END
63747 $$$$
63748
63749 RDKit 2D
63750
63751 22 23 0 0 0 0 0 0 0 0999 V2000
63752 -0.9067 -3.1222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63753 -1.8732 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63754 -2.8396 -0.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63755 -4.3163 -1.0913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63756 -5.2828 0.0559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63757 -4.7726 1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63758 -3.2959 1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63759 -2.3294 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63760 -0.8527 0.8461 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63761 -1.1161 2.3228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63762 -0.5893 -0.6306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63763 0.6240 1.1095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63764 1.2788 2.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63765 2.7647 2.2532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63766 3.0281 0.7765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63767 4.3776 0.1216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63768 4.4852 -1.3745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63769 5.6194 0.9629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63770 1.7050 0.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63771 1.4992 -1.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63772 2.6831 -2.3373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63773 0.1096 -1.9808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63774 1 2 3 0
63775 2 3 1 0
63776 3 4 2 0
63777 4 5 1 0
63778 5 6 2 0
63779 6 7 1 0
63780 7 8 2 0
63781 8 9 1 0
63782 9 10 2 0
63783 9 11 2 0
63784 9 12 1 0
63785 12 13 1 0
63786 13 14 2 0
63787 14 15 1 0
63788 15 16 1 0
63789 16 17 1 0
63790 16 18 2 0
63791 15 19 2 0
63792 19 20 1 0
63793 20 21 1 0
63794 20 22 2 0
63795 8 3 1 0
63796 19 12 1 0
63797 M END
63798 $$$$
63799
63800 RDKit 2D
63801
63802 20 21 0 0 0 0 0 0 0 0999 V2000
63803 -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63804 -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63805 -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63806 -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
63807 -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63808 -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63809 -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63810 -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
63811 -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
63812 -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
63813 -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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63844 M END
63845 $$$$
63846
63847 RDKit 2D
63848
63849 20 21 0 0 0 0 0 0 0 0999 V2000
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63891 M END
63892 $$$$
63893
63894 RDKit 2D
63895
63896 20 21 0 0 0 0 0 0 0 0999 V2000
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63938 M END
63939 $$$$
63940
63941 RDKit 2D
63942
63943 22 23 0 0 0 0 0 0 0 0999 V2000
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63989 M END
63990 $$$$
63991
63992 RDKit 2D
63993
63994 22 23 0 0 0 0 0 0 0 0999 V2000
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64040 M END
64041 $$$$
64042
64043 RDKit 2D
64044
64045 19 20 0 0 0 0 0 0 0 0999 V2000
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64085 M END
64086 $$$$
64087
64088 RDKit 2D
64089
64090 19 20 0 0 0 0 0 0 0 0999 V2000
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64130 M END
64131 $$$$
64132
64133 RDKit 2D
64134
64135 22 23 0 0 0 0 0 0 0 0999 V2000
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64181 M END
64182 $$$$
64183
64184 RDKit 2D
64185
64186 22 23 0 0 0 0 0 0 0 0999 V2000
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64232 M END
64233 $$$$
64234
64235 RDKit 2D
64236
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64283 M END
64284 $$$$
64285
64286 RDKit 2D
64287
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64301 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64302 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64303 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64304 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64305 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64306 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64307 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64310 1.0834 0.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64331 15 22 2 0
64332 8 3 1 0
64333 22 12 1 0
64334 M END
64335 $$$$
64336
64337 RDKit 2D
64338
64339 24 26 0 0 0 0 0 0 0 0999 V2000
64340 -1.8765 -2.8723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64341 -3.0013 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64342 -4.1262 -0.8877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64344 -6.6728 -0.3734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64346 -4.9541 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64352 0.1392 0.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64358 4.9130 -0.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64360 7.1497 0.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64361 6.3865 1.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64362 4.8866 1.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64363 4.1499 0.3588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64364 1 2 3 0
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64387 8 3 1 0
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64389 24 19 1 0
64390 M END
64391 $$$$
64392
64393 RDKit 2D
64394
64395 24 26 0 0 0 0 0 0 0 0999 V2000
64396 -1.7824 -3.6445 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64397 -2.5784 -2.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64398 -3.3744 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64399 -4.8734 -1.1553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64400 -5.6694 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64402 -3.4673 1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64408 1.2513 -0.8506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64410 3.9047 -1.1741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64416 3.3208 3.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64417 1.8785 4.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64443 8 3 1 0
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64445 24 19 1 0
64446 M END
64447 $$$$
64448
64449 RDKit 2D
64450
64451 24 26 0 0 0 0 0 0 0 0999 V2000
64452 -0.5252 2.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64453 0.2602 1.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64454 1.7597 1.7132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64456 1.9728 -0.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64457 3.1147 -1.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64458 4.3926 -1.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64459 5.8314 -1.5627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64501 12 7 1 0
64502 M END
64503 $$$$
64504
64505 RDKit 2D
64506
64507 24 26 0 0 0 0 0 0 0 0999 V2000
64508 5.8195 2.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64509 4.4238 2.3111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64510 3.2501 3.2451 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64511 4.2017 0.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64512 2.8059 0.2782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64513 1.5411 1.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64514 0.3834 0.1306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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64517 -0.6928 1.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
64518 -2.5209 0.8825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64526 0.9328 -1.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64527 0.2632 -2.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64558 M END
64559 $$$$
64560
64561 RDKit 2D
64562
64563 24 26 0 0 0 0 0 0 0 0999 V2000
64564 0.3264 -3.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64565 -1.0891 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64566 -2.2266 -3.6664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64574 -1.3114 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64580 3.2613 -1.4065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64582 5.5406 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64583 4.8206 1.1564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64584 3.3210 1.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64585 2.6011 2.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64586 1.8812 3.8227 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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64614 M END
64615 $$$$
64616
64617 RDKit 2D
64618
64619 24 26 0 0 0 0 0 0 0 0999 V2000
64620 -7.3378 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64621 -6.4079 -0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64622 -6.9623 0.8738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64623 -6.0325 2.0508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64629 1.2537 0.9189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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64639 5.0944 1.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64670 M END
64671 $$$$
64672
64673 RDKit 2D
64674
64675 23 25 0 0 0 0 0 0 0 0999 V2000
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64688 0.1322 0.5062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64724 M END
64725 $$$$
64726
64727 RDKit 2D
64728
64729 23 25 0 0 0 0 0 0 0 0999 V2000
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64778 M END
64779 $$$$
64780
64781 RDKit 2D
64782
64783 22 24 0 0 0 0 0 0 0 0999 V2000
64784 -1.3674 -3.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64785 -2.4398 -2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64786 -3.5123 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64788 -6.0292 -0.3404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64796 0.8211 0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64797 2.2656 0.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64798 2.6377 2.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64799 4.0821 2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64803 4.6825 -2.4368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64827 8 3 1 0
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64829 22 18 2 0
64830 M END
64831 $$$$
64832
64833 RDKit 2D
64834
64835 22 24 0 0 0 0 0 0 0 0999 V2000
64836 -3.0598 -3.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64837 -3.3453 -1.9998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64838 -3.6308 -0.5272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64850 2.7645 -0.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64851 4.1455 0.0201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64855 3.1315 2.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64857 1.5669 0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64877 20 21 1 0
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64879 8 3 1 0
64880 22 12 1 0
64881 22 15 1 0
64882 M END
64883 $$$$
64884
64885 RDKit 2D
64886
64887 22 24 0 0 0 0 0 0 0 0999 V2000
64888 -2.2871 -3.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64889 -3.1621 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64890 -4.0370 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64902 2.9310 -1.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64908 4.1562 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64931 8 3 1 0
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64933 21 16 1 0
64934 M END
64935 $$$$
64936
64937 RDKit 2D
64938
64939 22 24 0 0 0 0 0 0 0 0999 V2000
64940 -2.6775 -3.0485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64941 -2.8475 -1.5582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64942 -3.0175 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64943 -4.3932 0.5301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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64945 -3.3575 2.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64946 -1.9818 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64951 0.9395 -0.3713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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64953 0.2706 -2.9593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64954 -1.1993 -2.6604 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64955 2.7575 -1.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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64985 22 17 1 0
64986 M END
64987 $$$$
64988
64989 RDKit 2D
64990
64991 23 25 0 0 0 0 0 0 0 0999 V2000
64992 1.9471 3.1516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64993 2.9231 2.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64994 3.8991 0.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64995 5.3736 1.1493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
64996 6.3496 0.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64997 5.8511 -1.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64998 4.3767 -1.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
64999 3.4007 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65000 1.9262 -0.8169 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65001 1.6505 0.6575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65002 2.2020 -2.2914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65003 0.4518 -1.0927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65004 -0.5242 0.0464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65005 -0.0258 1.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65006 -1.9986 -0.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65007 -2.4971 -1.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65009 -4.9475 -0.7808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65011 -6.8754 0.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65040 M END
65041 $$$$
65042
65043 RDKit 2D
65044
65045 23 25 0 0 0 0 0 0 0 0999 V2000
65046 -3.9920 -3.1353 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65047 -3.9989 -1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65048 -4.0059 -0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65049 -5.3084 0.6086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65050 -5.3154 2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65051 -4.0198 2.8646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65052 -2.7173 2.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65053 -2.7103 0.6207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65054 -1.4078 -0.1233 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65055 -0.6639 1.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65058 0.0584 -2.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65059 1.5270 -2.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65060 2.2710 -1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65061 3.7368 -1.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65062 4.1937 0.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65063 5.6594 0.7052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65064 6.6683 -0.4048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65065 6.1163 2.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65067 1.7190 1.1779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65068 1.2621 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65093 23 15 1 0
65094 M END
65095 $$$$
65096
65097 RDKit 2D
65098
65099 22 24 0 0 0 0 0 0 0 0999 V2000
65100 1.9463 3.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65101 2.9222 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65102 3.8981 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65103 5.3725 1.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65104 6.3484 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65105 5.8498 -1.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65107 3.3995 -0.4752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65108 1.9250 -0.7507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65109 1.6494 0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65110 2.2005 -2.2252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65111 0.4505 -1.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65112 -0.5254 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65113 -1.9998 -0.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65146 M END
65147 $$$$
65148
65149 RDKit 2D
65150
65151 22 24 0 0 0 0 0 0 0 0999 V2000
65152 -3.5162 -3.2652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65153 -3.6171 -1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65154 -3.7181 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65155 -5.0647 0.3889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65156 -5.1657 1.8855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65157 -3.9201 2.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65159 -2.4725 0.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65160 -1.1260 -0.0971 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65161 -0.4651 1.2495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65163 0.2206 -0.7579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65164 0.4775 -2.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65165 1.9624 -2.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65166 2.6232 -1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65167 4.0661 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65169 5.8755 1.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65170 6.9519 0.1283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65171 3.3561 1.8076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65172 1.9132 1.3976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65173 1.5468 -0.0569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65198 M END
65199 $$$$
65200
65201 RDKit 2D
65202
65203 22 24 0 0 0 0 0 0 0 0999 V2000
65204 1.9463 3.2178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65205 2.9222 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65206 3.8981 0.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65207 5.3725 1.2151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65208 6.3484 0.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65212 1.9250 -0.7507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65213 1.6494 0.7237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65215 0.4505 -1.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65216 -0.5254 0.1129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65250 M END
65251 $$$$
65252
65253 RDKit 2D
65254
65255 22 24 0 0 0 0 0 0 0 0999 V2000
65256 -3.8355 -2.9705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65257 -3.7069 -1.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65258 -3.5782 0.0184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65259 -4.8081 0.8771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65260 -4.6794 2.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65261 -3.3209 3.0074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65267 0.2402 -1.0631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65268 0.2685 -2.5628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65269 1.7035 -2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65270 2.5622 -1.7695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65271 4.0508 -1.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65272 4.6350 -0.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65273 3.7306 0.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65274 4.3148 2.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65275 5.8033 2.5601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65276 2.2420 0.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65277 1.6578 -0.5728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65298 21 22 2 0
65299 8 3 1 0
65300 22 12 1 0
65301 22 15 1 0
65302 M END
65303 $$$$
65304
65305 RDKit 2D
65306
65307 23 25 0 0 0 0 0 0 0 0999 V2000
65308 5.8044 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65309 4.3570 0.6533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65310 3.2923 1.7099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65311 3.6751 3.1602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65312 1.8449 1.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65313 1.4622 -0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65314 2.5268 -1.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65315 1.8509 -2.5299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65316 0.3685 -2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65317 0.1282 -0.8202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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65322 -2.6341 2.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65323 -3.9731 2.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65324 -5.2281 1.8835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65326 -3.8048 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65327 -3.7207 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65328 -3.6365 -3.2853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65329 3.9742 -0.7971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65330 5.0389 -1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65331 1 2 1 0
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65353 22 2 1 0
65354 10 6 1 0
65355 19 14 1 0
65356 M END
65357 $$$$
65358
65359 RDKit 2D
65360
65361 23 25 0 0 0 0 0 0 0 0999 V2000
65362 -2.1586 3.2339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65363 -2.3587 1.7473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65364 -1.1712 0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65365 0.2162 1.4008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65366 1.4036 0.4843 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65367 0.4871 -0.7031 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65369 2.5911 -0.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65370 2.3910 -1.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65371 3.5785 -2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65372 4.9659 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65373 5.1659 -0.7786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65374 3.9785 0.1379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65375 4.1785 1.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65376 4.3786 3.1111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65377 -1.3713 -0.6558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65378 -2.7587 -1.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65380 -4.7628 -2.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65382 -3.9461 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65383 -3.7461 1.1772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65384 -4.9335 2.0937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65407 22 2 1 0
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65410 M END
65411 $$$$
65412
65413 RDKit 2D
65414
65415 22 23 0 0 0 0 0 0 0 0999 V2000
65416 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65417 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65418 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65419 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65420 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65421 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65422 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65423 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65424 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65425 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65426 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65427 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65428 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65429 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65430 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65431 5.2090 1.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65432 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65433 5.2375 -1.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65434 3.8055 -0.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65435 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65436 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65437 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65459 8 3 1 0
65460 19 15 2 0
65461 M END
65462 $$$$
65463
65464 RDKit 2D
65465
65466 22 23 0 0 0 0 0 0 0 0999 V2000
65467 -0.8941 -3.1511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65468 -2.0558 -2.2022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65469 -3.2174 -1.2532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65470 -4.6201 -1.7848 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65471 -5.7818 -0.8358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65472 -5.5408 0.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65473 -4.1381 1.1763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65474 -2.9765 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65475 -1.5738 0.7589 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65476 -2.1054 2.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65477 -1.0422 -0.6438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65478 -0.1711 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65479 0.2233 2.7376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65480 1.7215 2.8097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65481 2.2531 1.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65482 3.7003 1.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65483 4.0824 -0.4379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65484 3.0172 -1.4940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65485 5.5296 -0.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65486 6.5948 0.2238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65487 5.9116 -2.2828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65488 1.0834 0.4681 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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65490 2 3 1 0
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65510 8 3 1 0
65511 22 12 1 0
65512 M END
65513 $$$$
65514
65515 RDKit 2D
65516
65517 23 24 0 0 0 0 0 0 0 0999 V2000
65518 -4.6763 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65519 -4.5458 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65520 -6.0455 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65521 -3.0733 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65522 -2.3463 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65523 -0.8575 0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65524 -0.2716 1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65525 0.0454 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65526 1.5342 -0.8549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65527 1.7172 -2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65528 1.3512 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65529 3.0230 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65530 3.9259 -1.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65531 5.4147 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65532 6.0006 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65533 5.0977 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65534 3.6089 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65535 2.7060 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65536 1.8031 3.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65537 -3.3694 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65538 -4.1421 2.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65539 -2.1716 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65540 -4.7288 0.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65541 1 2 1 0
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65560 20 21 1 0
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65562 20 23 1 0
65563 23 2 1 0
65564 17 12 1 0
65565 M END
65566 $$$$
65567
65568 RDKit 2D
65569
65570 23 24 0 0 0 0 0 0 0 0999 V2000
65571 -1.4758 3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65572 -1.2387 1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65573 0.2095 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65574 -2.7365 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65575 -3.1224 0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65576 -4.5219 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65577 -5.6891 0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65578 -4.7541 -1.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65579 -1.8630 -0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65580 -0.8006 -1.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65581 -2.8051 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65582 -0.6989 0.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65583 0.7507 -0.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65584 0.3648 -1.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65585 1.1365 1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65586 2.2002 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65587 2.5908 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65588 4.0403 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65589 5.0992 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65590 4.7086 0.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65591 3.2591 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65592 2.8685 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65593 2.4778 3.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65594 1 2 1 0
65595 2 3 1 0
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65600 6 8 2 0
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65613 20 21 2 0
65614 21 22 1 0
65615 22 23 3 0
65616 12 2 1 0
65617 21 16 1 0
65618 M END
65619 $$$$
65620
65621 RDKit 2D
65622
65623 23 24 0 0 0 0 0 0 0 0999 V2000
65624 -4.6763 -2.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65625 -4.5458 -1.0491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65626 -6.0455 -1.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65627 -3.0733 -1.3351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65628 -2.3463 -0.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65629 -0.8575 0.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65630 -0.2716 1.5408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65631 0.0454 -1.0379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65632 1.5342 -0.8549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65633 1.7172 -2.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65634 1.3512 0.6339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65635 3.0230 -0.6719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65636 3.9259 -1.8697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65637 5.4147 -1.6867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65638 6.0006 -0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65639 5.0977 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65640 3.6089 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65641 2.7060 1.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65642 1.8031 3.1046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65643 -3.3694 1.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65644 -4.1421 2.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65645 -2.1716 1.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65646 -4.7288 0.4397 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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65669 23 2 1 0
65670 17 12 1 0
65671 M END
65672 $$$$
65673
65674 RDKit 2D
65675
65676 23 24 0 0 0 0 0 0 0 0999 V2000
65677 -1.4758 3.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65678 -1.2387 1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65679 0.2095 1.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65680 -2.7365 1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65681 -3.1224 0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65682 -4.5219 -0.5172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65683 -5.6891 0.4249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65684 -4.7541 -1.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65685 -1.8630 -0.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65687 -2.8051 -1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65688 -0.6989 0.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65689 0.7507 -0.2321 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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65691 1.1365 1.2174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65692 2.2002 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65693 2.5908 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65694 4.0403 -2.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65695 5.0992 -1.3896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65696 4.7086 0.0586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65697 3.2591 0.4444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65698 2.8685 1.8927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65699 2.4778 3.3409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65700 1 2 1 0
65701 2 3 1 0
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65719 20 21 2 0
65720 21 22 1 0
65721 22 23 3 0
65722 12 2 1 0
65723 21 16 1 0
65724 M END
65725 $$$$
65726
65727 RDKit 2D
65728
65729 22 23 0 0 0 0 0 0 0 0999 V2000
65730 -0.5525 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65731 -1.9105 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65732 -2.3021 -2.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65733 -3.4044 -1.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65734 -4.0352 0.0661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65735 -5.5292 0.2003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65736 -3.1720 1.2928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65737 -1.6780 1.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65751 1.5425 3.4778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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65774 20 15 1 0
65775 M END
65776 $$$$
65777
65778 RDKit 2D
65779
65780 22 23 0 0 0 0 0 0 0 0999 V2000
65781 5.5437 -0.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65783 4.4743 -2.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65785 1.4601 -0.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65786 0.1156 -1.3921 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65787 -1.1326 -0.5602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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65790 -2.3808 0.2717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65791 -2.2844 1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65793 -4.8772 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65795 -3.7253 -0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65799 2.9010 1.4349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65800 2.0126 2.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65801 3.9370 2.5196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65802 4.1492 0.6030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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65825 15 10 1 0
65826 M END
65827 $$$$
65828
65829 RDKit 2D
65830
65831 19 20 0 0 0 0 0 0 0 0999 V2000
65832 -1.7856 -3.5618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65833 -2.1835 -2.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65834 -2.5814 -0.6693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65835 -4.0328 -0.2907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65836 -4.4307 1.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65837 -3.3772 2.2233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65838 -1.9257 1.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65839 -1.5278 0.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65840 -0.0764 0.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65841 0.3022 1.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65843 1.3751 -0.3586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65844 1.7730 -1.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65845 3.2244 -2.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65846 4.2780 -1.1157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65847 3.8801 0.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65848 2.4286 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65849 2.0307 2.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65850 3.0843 3.2231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65851 1 2 3 0
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65871 M END
65872 $$$$
65873
65874 RDKit 2D
65875
65876 19 20 0 0 0 0 0 0 0 0999 V2000
65877 -1.1411 -3.2456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65878 -2.0482 -2.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65879 -2.9553 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65880 -4.4435 -1.0447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65881 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65882 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65883 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65888 0.6019 0.9032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65889 1.5091 -0.2915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65890 2.9972 -0.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65891 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65892 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65893 5.9735 0.2735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65894 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65895 3.5782 1.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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65915 19 14 1 0
65916 M END
65917 $$$$
65918
65919 RDKit 2D
65920
65921 20 21 0 0 0 0 0 0 0 0999 V2000
65922 -2.5982 -3.3598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65923 -2.8798 -1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65924 -3.1613 -0.4131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65925 -4.5780 0.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65926 -4.8595 1.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65927 -3.7243 2.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65928 -2.3076 2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65929 -2.0261 0.5673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65930 -0.6094 0.0745 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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65934 1.0889 -1.8918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65935 2.5056 -2.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65936 3.6408 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65937 3.3593 0.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65938 4.4945 1.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65939 5.9112 0.5568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65940 4.2129 2.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65941 1.9425 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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65962 20 12 1 0
65963 M END
65964 $$$$
65965
65966 RDKit 2D
65967
65968 20 21 0 0 0 0 0 0 0 0999 V2000
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65970 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65971 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65972 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65973 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65974 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65975 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65976 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65977 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
65978 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65979 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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65981 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65982 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
65983 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65984 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65985 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65986 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
65987 5.0081 1.5894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
65988 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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66010 M END
66011 $$$$
66012
66013 RDKit 2D
66014
66015 20 21 0 0 0 0 0 0 0 0999 V2000
66016 -1.8351 -3.4633 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66017 -2.5015 -2.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66018 -3.1679 -0.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66019 -4.6649 -0.6808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66020 -5.3313 0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66021 -4.5006 1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66022 -3.0036 1.8173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66023 -2.3372 0.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66024 -0.8402 0.3786 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66025 -0.7454 1.8756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66026 -0.9351 -1.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66027 0.6568 0.2838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66028 1.3231 -1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66029 2.8201 -1.1548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66030 3.6508 0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66031 5.1478 -0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66032 5.8141 -1.3444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66033 5.9784 1.2484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66034 2.9844 1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66035 1.4874 1.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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66057 M END
66058 $$$$
66059
66060 RDKit 2D
66061
66062 20 21 0 0 0 0 0 0 0 0999 V2000
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66064 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66065 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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66067 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66068 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66069 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66070 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66071 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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66075 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66076 0.8936 -1.5840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66077 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66078 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66079 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66080 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66081 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66082 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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66104 M END
66105 $$$$
66106
66107 RDKit 2D
66108
66109 19 20 0 0 0 0 0 0 0 0999 V2000
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66114 -5.0461 0.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66115 -4.2772 1.7718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66116 -2.7774 1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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66122 1.6842 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66123 3.1841 -0.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66124 3.9529 0.3526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66125 5.4528 0.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66126 6.1837 -0.9791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66127 3.2220 1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66128 1.7221 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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66149 M END
66150 $$$$
66151
66152 RDKit 2D
66153
66154 19 20 0 0 0 0 0 0 0 0999 V2000
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66159 -5.3506 0.1499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66160 -4.7696 1.5328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66161 -3.2815 1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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66169 3.9043 -1.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66170 5.3925 -1.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66171 5.9735 0.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66172 5.0663 1.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66173 3.5782 1.2798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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66194 M END
66195 $$$$
66196
66197 RDKit 2D
66198
66199 18 19 0 0 0 0 0 0 0 0999 V2000
66200 -1.1917 -3.4646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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66212 1.9747 -1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66213 3.4713 -1.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66214 4.3062 0.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66215 5.8028 -0.0256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66216 3.6443 1.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66217 2.1477 1.5203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66218 1 2 3 0
66219 2 3 1 0
66220 3 4 2 0
66221 4 5 1 0
66222 5 6 2 0
66223 6 7 1 0
66224 7 8 2 0
66225 8 9 1 0
66226 9 10 2 0
66227 9 11 2 0
66228 9 12 1 0
66229 12 13 1 0
66230 13 14 1 0
66231 14 15 1 0
66232 15 16 1 0
66233 15 17 1 0
66234 17 18 1 0
66235 8 3 1 0
66236 18 12 1 0
66237 M END
66238 $$$$
66239
66240 RDKit 2D
66241
66242 18 19 0 0 0 0 0 0 0 0999 V2000
66243 0.4427 -2.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66244 -0.7720 -1.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66245 -1.9867 -0.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66246 -3.3562 -1.5788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66247 -4.5710 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66248 -4.4162 0.7932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66249 -3.0467 1.4052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66250 -1.8320 0.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66251 -0.4625 1.1371 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66252 -1.0745 2.5066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66253 0.1495 -0.2324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66254 0.9070 1.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66255 2.1217 0.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66256 1.9670 -0.6229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66257 3.1817 -1.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66258 4.5512 -0.8910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66259 4.7059 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66260 3.4912 1.4811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66261 1 2 3 0
66262 2 3 1 0
66263 3 4 2 0
66264 4 5 1 0
66265 5 6 2 0
66266 6 7 1 0
66267 7 8 2 0
66268 8 9 1 0
66269 9 10 2 0
66270 9 11 2 0
66271 9 12 1 0
66272 12 13 1 0
66273 13 14 1 0
66274 14 15 1 0
66275 15 16 1 0
66276 16 17 1 0
66277 17 18 1 0
66278 8 3 1 0
66279 18 13 1 0
66280 M END
66281 $$$$
66282
66283 RDKit 2D
66284
66285 20 21 0 0 0 0 0 0 0 0999 V2000
66286 1.0010 3.3288 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66287 1.7994 2.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66288 2.5978 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66289 4.0967 0.8456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66290 4.8951 -0.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66291 4.1945 -1.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66292 2.6956 -1.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66293 1.8972 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66294 0.3983 -0.5938 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66295 0.3418 0.9052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66296 0.4548 -2.0927 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66297 -1.1007 -0.6503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66298 -1.7001 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66299 -3.1489 -2.4139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66300 -4.3561 -1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66301 -4.4125 -0.0245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66302 -3.2758 0.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66303 -3.6645 2.4030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66304 -1.8019 0.6757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66305 -0.9115 1.8829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66306 1 2 3 0
66307 2 3 1 0
66308 3 4 2 0
66309 4 5 1 0
66310 5 6 2 0
66311 6 7 1 0
66312 7 8 2 0
66313 8 9 1 0
66314 9 10 2 0
66315 9 11 2 0
66316 9 12 1 0
66317 12 13 1 0
66318 13 14 1 0
66319 14 15 1 0
66320 15 16 1 0
66321 16 17 1 0
66322 17 18 1 6
66323 17 19 1 0
66324 19 20 2 0
66325 8 3 1 0
66326 19 12 1 0
66327 M END
66328 $$$$
66329
66330 RDKit 2D
66331
66332 20 21 0 0 0 0 0 0 0 0999 V2000
66333 3.2582 3.3539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66334 3.2491 1.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66335 3.2400 0.3539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66336 4.5344 -0.4039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66337 4.5253 -1.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66338 3.2218 -2.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66339 1.9273 -1.8881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66340 1.9364 -0.3882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66341 0.6419 0.3697 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66342 -0.1159 -0.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66343 1.3998 1.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66344 -0.6525 1.1276 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66345 -1.9561 0.3855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66346 -1.8531 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66347 -2.9588 -2.1246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66348 -4.4407 -1.8920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66349 -5.1828 -0.5884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66350 -4.6263 0.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66351 -3.1903 1.2379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66352 -2.9577 2.7198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66353 1 2 3 0
66354 2 3 1 0
66355 3 4 2 0
66356 4 5 1 0
66357 5 6 2 0
66358 6 7 1 0
66359 7 8 2 0
66360 8 9 1 0
66361 9 10 2 0
66362 9 11 2 0
66363 9 12 1 0
66364 13 12 1 1
66365 13 14 1 0
66366 14 15 1 0
66367 15 16 1 0
66368 16 17 1 0
66369 17 18 1 0
66370 18 19 1 0
66371 19 20 2 0
66372 8 3 1 0
66373 19 13 1 0
66374 M END
66375 $$$$
66376
66377 RDKit 2D
66378
66379 17 18 0 0 0 0 0 0 0 0999 V2000
66380 -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66381 -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66382 -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66383 -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66384 -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66385 -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66386 -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66387 -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66388 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66389 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66390 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66391 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66392 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66393 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66394 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66395 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66396 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66397 1 2 3 0
66398 2 3 1 0
66399 3 4 2 0
66400 4 5 1 0
66401 5 6 2 0
66402 6 7 1 0
66403 7 8 2 0
66404 8 9 1 0
66405 9 10 2 0
66406 9 11 2 0
66407 9 12 1 0
66408 12 13 1 0
66409 13 14 1 0
66410 14 15 1 0
66411 15 16 1 6
66412 15 17 1 0
66413 8 3 1 0
66414 17 12 1 0
66415 M END
66416 $$$$
66417
66418 RDKit 2D
66419
66420 17 18 0 0 0 0 0 0 0 0999 V2000
66421 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66422 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66423 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66424 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66425 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66426 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66427 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66428 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66429 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66430 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66431 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66432 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66433 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66434 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66435 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66436 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66437 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66438 1 2 3 0
66439 2 3 1 0
66440 3 4 2 0
66441 4 5 1 0
66442 5 6 2 0
66443 6 7 1 0
66444 7 8 2 0
66445 8 9 1 0
66446 9 10 2 0
66447 9 11 2 0
66448 9 12 1 0
66449 13 12 1 1
66450 13 14 1 0
66451 14 15 1 0
66452 15 16 1 0
66453 16 17 1 0
66454 8 3 1 0
66455 17 13 1 0
66456 M END
66457 $$$$
66458
66459 RDKit 2D
66460
66461 17 18 0 0 0 0 0 0 0 0999 V2000
66462 -0.5981 -3.4325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66463 -1.3755 -2.1496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66464 -2.1528 -0.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66465 -3.6525 -0.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66466 -4.4298 0.3843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66467 -3.7075 1.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66468 -2.2078 1.7307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66469 -1.4305 0.4479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66470 0.0692 0.4796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66471 0.0374 1.9793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66472 0.1009 -1.0200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66473 1.5688 0.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66474 2.4246 1.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66475 3.8607 1.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66476 3.8925 -0.1895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66477 5.1244 -1.0453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66478 2.4760 -0.6832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66479 1 2 3 0
66480 2 3 1 0
66481 3 4 2 0
66482 4 5 1 0
66483 5 6 2 0
66484 6 7 1 0
66485 7 8 2 0
66486 8 9 1 0
66487 9 10 2 0
66488 9 11 2 0
66489 9 12 1 0
66490 12 13 1 0
66491 13 14 1 0
66492 14 15 1 0
66493 15 16 1 1
66494 15 17 1 0
66495 8 3 1 0
66496 17 12 1 0
66497 M END
66498 $$$$
66499
66500 RDKit 2D
66501
66502 17 18 0 0 0 0 0 0 0 0999 V2000
66503 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66504 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66505 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66506 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66507 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66508 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66509 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66510 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66511 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66512 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66513 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66514 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66515 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66516 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66517 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66518 3.7712 -1.2262 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66519 2.3559 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66520 1 2 3 0
66521 2 3 1 0
66522 3 4 2 0
66523 4 5 1 0
66524 5 6 2 0
66525 6 7 1 0
66526 7 8 2 0
66527 8 9 1 0
66528 9 10 2 0
66529 9 11 2 0
66530 9 12 1 0
66531 13 12 1 6
66532 13 14 1 0
66533 14 15 1 0
66534 15 16 1 0
66535 16 17 1 0
66536 8 3 1 0
66537 17 13 1 0
66538 M END
66539 $$$$
66540
66541 RDKit 2D
66542
66543 19 20 0 0 0 0 0 0 0 0999 V2000
66544 -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66545 -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66546 -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66547 -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66548 -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66549 -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66550 -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66551 -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66552 -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66553 -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66554 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66555 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66556 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66557 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66558 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66559 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66560 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66561 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66562 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66563 1 2 3 0
66564 2 3 1 0
66565 3 4 2 0
66566 4 5 1 0
66567 5 6 2 0
66568 6 7 1 0
66569 7 8 2 0
66570 8 9 1 0
66571 9 10 2 0
66572 9 11 2 0
66573 9 12 1 0
66574 12 13 1 0
66575 13 14 1 0
66576 14 15 1 0
66577 15 16 1 0
66578 16 17 1 6
66579 17 18 1 0
66580 17 19 2 0
66581 8 3 1 0
66582 16 12 1 0
66583 M END
66584 $$$$
66585
66586 RDKit 2D
66587
66588 19 20 0 0 0 0 0 0 0 0999 V2000
66589 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66590 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66591 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66592 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66593 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66594 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66595 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66596 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66597 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66598 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66599 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66600 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66601 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66602 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66603 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66604 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66605 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66606 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66607 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66608 1 2 3 0
66609 2 3 1 0
66610 3 4 2 0
66611 4 5 1 0
66612 5 6 2 0
66613 6 7 1 0
66614 7 8 2 0
66615 8 9 1 0
66616 9 10 2 0
66617 9 11 2 0
66618 9 12 1 0
66619 12 13 1 0
66620 13 14 2 0
66621 15 13 1 1
66622 15 16 1 0
66623 16 17 1 0
66624 17 18 1 0
66625 18 19 1 0
66626 8 3 1 0
66627 19 15 1 0
66628 M END
66629 $$$$
66630
66631 RDKit 2D
66632
66633 19 20 0 0 0 0 0 0 0 0999 V2000
66634 -0.1648 -3.1364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66635 -1.1238 -1.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66636 -2.0828 -0.8297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66637 -3.5612 -1.0836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66638 -4.5202 0.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66639 -4.0009 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66640 -2.5225 1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66641 -1.5635 0.5775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66642 -0.0851 0.8314 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66643 -0.3390 2.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66644 0.1687 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66645 1.3932 1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66646 2.0568 2.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66647 3.5413 2.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66648 3.7951 0.7367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66649 2.4676 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66650 2.2522 -1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66651 3.4300 -2.3748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66652 0.8589 -2.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66653 1 2 3 0
66654 2 3 1 0
66655 3 4 2 0
66656 4 5 1 0
66657 5 6 2 0
66658 6 7 1 0
66659 7 8 2 0
66660 8 9 1 0
66661 9 10 2 0
66662 9 11 2 0
66663 9 12 1 0
66664 12 13 1 0
66665 13 14 1 0
66666 14 15 1 0
66667 15 16 1 0
66668 16 17 1 1
66669 17 18 1 0
66670 17 19 2 0
66671 8 3 1 0
66672 16 12 1 0
66673 M END
66674 $$$$
66675
66676 RDKit 2D
66677
66678 19 20 0 0 0 0 0 0 0 0999 V2000
66679 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66680 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66681 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66682 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66683 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66684 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66685 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66686 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66687 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66688 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66689 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66690 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66691 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66692 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66693 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66694 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66695 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66696 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66697 4.2897 -1.0165 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66698 1 2 3 0
66699 2 3 1 0
66700 3 4 2 0
66701 4 5 1 0
66702 5 6 2 0
66703 6 7 1 0
66704 7 8 2 0
66705 8 9 1 0
66706 9 10 2 0
66707 9 11 2 0
66708 9 12 1 0
66709 12 13 1 0
66710 13 14 2 0
66711 15 13 1 6
66712 15 16 1 0
66713 16 17 1 0
66714 17 18 1 0
66715 18 19 1 0
66716 8 3 1 0
66717 19 15 1 0
66718 M END
66719 $$$$
66720
66721 RDKit 2D
66722
66723 18 19 0 0 0 0 0 0 0 0999 V2000
66724 -0.1987 -3.2437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66725 -1.1284 -2.0666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66726 -2.0581 -0.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66727 -3.5424 -1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66728 -4.4721 0.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66729 -3.9176 1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66730 -2.4333 1.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66731 -1.5036 0.5043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66732 -0.0193 0.7209 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66733 -0.2359 2.2052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66734 0.1973 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66735 1.4650 0.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66736 2.1622 2.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66737 3.6408 2.0129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66738 3.8574 0.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66739 2.5127 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66740 2.2600 -1.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66741 3.4141 -2.5727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66742 1 2 3 0
66743 2 3 1 0
66744 3 4 2 0
66745 4 5 1 0
66746 5 6 2 0
66747 6 7 1 0
66748 7 8 2 0
66749 8 9 1 0
66750 9 10 2 0
66751 9 11 2 0
66752 9 12 1 0
66753 12 13 1 0
66754 13 14 1 0
66755 14 15 1 0
66756 15 16 1 0
66757 16 17 1 1
66758 17 18 1 0
66759 8 3 1 0
66760 16 12 1 0
66761 M END
66762 $$$$
66763
66764 RDKit 2D
66765
66766 18 19 0 0 0 0 0 0 0 0999 V2000
66767 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66768 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66769 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66770 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66771 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66772 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66773 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66774 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66775 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66776 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66777 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66778 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66779 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66780 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66781 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66782 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66783 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66784 4.3432 -1.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66785 1 2 3 0
66786 2 3 1 0
66787 3 4 2 0
66788 4 5 1 0
66789 5 6 2 0
66790 6 7 1 0
66791 7 8 2 0
66792 8 9 1 0
66793 9 10 2 0
66794 9 11 2 0
66795 9 12 1 0
66796 12 13 1 0
66797 14 13 1 6
66798 14 15 1 0
66799 15 16 1 0
66800 16 17 1 0
66801 17 18 1 0
66802 8 3 1 0
66803 18 14 1 0
66804 M END
66805 $$$$
66806
66807 RDKit 2D
66808
66809 18 19 0 0 0 0 0 0 0 0999 V2000
66810 -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66811 -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66812 -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66813 -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66814 -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66815 -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66816 -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66817 -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66818 -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66819 -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66820 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66821 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66822 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66823 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66824 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66825 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66826 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66827 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66828 1 2 3 0
66829 2 3 1 0
66830 3 4 2 0
66831 4 5 1 0
66832 5 6 2 0
66833 6 7 1 0
66834 7 8 2 0
66835 8 9 1 0
66836 9 10 2 0
66837 9 11 2 0
66838 9 12 1 0
66839 12 13 1 0
66840 13 14 1 0
66841 14 15 1 0
66842 15 16 1 0
66843 15 17 1 0
66844 17 18 2 0
66845 8 3 1 0
66846 17 12 1 0
66847 M END
66848 $$$$
66849
66850 RDKit 2D
66851
66852 18 19 0 0 0 0 0 0 0 0999 V2000
66853 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66854 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66855 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66856 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66857 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66858 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66859 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66860 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66861 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66862 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66863 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66864 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66865 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66866 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66867 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66868 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66869 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66870 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66871 1 2 3 0
66872 2 3 1 0
66873 3 4 2 0
66874 4 5 1 0
66875 5 6 2 0
66876 6 7 1 0
66877 7 8 2 0
66878 8 9 1 0
66879 9 10 2 0
66880 9 11 2 0
66881 9 12 1 0
66882 12 13 1 0
66883 13 14 1 0
66884 14 15 1 0
66885 15 16 1 0
66886 16 17 1 0
66887 17 18 2 0
66888 8 3 1 0
66889 17 13 1 0
66890 M END
66891 $$$$
66892
66893 RDKit 2D
66894
66895 18 19 0 0 0 0 0 0 0 0999 V2000
66896 -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66897 -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66898 -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66899 -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66900 -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66901 -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66902 -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66903 -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66904 -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66905 -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66906 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66907 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66908 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66909 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66910 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66911 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66912 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66913 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66914 1 2 3 0
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66919 6 7 1 0
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66921 8 9 1 0
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66924 9 12 1 0
66925 12 13 1 0
66926 13 14 1 0
66927 14 15 1 0
66928 15 16 1 1
66929 15 17 1 0
66930 17 18 2 0
66931 8 3 1 0
66932 17 12 1 0
66933 M END
66934 $$$$
66935
66936 RDKit 2D
66937
66938 18 19 0 0 0 0 0 0 0 0999 V2000
66939 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66940 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66941 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66942 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66943 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66944 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66945 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66946 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66947 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66948 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66949 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66950 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66951 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66952 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66953 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66954 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66955 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66956 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66957 1 2 3 0
66958 2 3 1 0
66959 3 4 2 0
66960 4 5 1 0
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66962 6 7 1 0
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66964 8 9 1 0
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66967 9 12 1 0
66968 13 12 1 6
66969 13 14 1 0
66970 14 15 1 0
66971 15 16 1 0
66972 16 17 1 0
66973 17 18 2 0
66974 8 3 1 0
66975 17 13 1 0
66976 M END
66977 $$$$
66978
66979 RDKit 2D
66980
66981 18 19 0 0 0 0 0 0 0 0999 V2000
66982 -0.5687 -3.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66983 -1.4004 -2.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66984 -2.2321 -0.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66985 -3.7290 -0.9417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66986 -4.5607 0.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66987 -3.8954 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66988 -2.3985 1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66989 -1.5668 0.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66990 -0.0699 0.5949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
66991 -0.1660 2.0918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66992 0.0262 -0.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66993 1.4270 0.6910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66994 2.2291 1.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
66995 3.6825 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66996 3.7786 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66997 5.0461 -0.7117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
66998 2.3846 -0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
66999 2.0134 -1.9169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67000 1 2 3 0
67001 2 3 1 0
67002 3 4 2 0
67003 4 5 1 0
67004 5 6 2 0
67005 6 7 1 0
67006 7 8 2 0
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67008 9 10 2 0
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67010 9 12 1 0
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67012 13 14 1 0
67013 14 15 1 0
67014 15 16 1 6
67015 15 17 1 0
67016 17 18 2 0
67017 8 3 1 0
67018 17 12 1 0
67019 M END
67020 $$$$
67021
67022 RDKit 2D
67023
67024 18 19 0 0 0 0 0 0 0 0999 V2000
67025 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67026 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67027 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67028 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67029 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67030 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67031 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67032 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67033 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67034 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67035 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67036 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67037 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67038 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67039 4.6171 0.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67040 3.7293 -1.0695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67041 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67042 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67043 1 2 3 0
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67045 3 4 2 0
67046 4 5 1 0
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67054 13 12 1 1
67055 13 14 1 0
67056 14 15 1 0
67057 15 16 1 0
67058 16 17 1 0
67059 17 18 2 0
67060 8 3 1 0
67061 17 13 1 0
67062 M END
67063 $$$$
67064
67065 RDKit 2D
67066
67067 15 15 0 0 0 0 0 0 0 0999 V2000
67068 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67069 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67070 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67071 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67072 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67073 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67074 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67075 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67076 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67077 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67078 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67079 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67080 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67081 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67082 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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67096 13 15 2 0
67097 8 3 1 0
67098 M ISO 2 12 14 14 14
67099 M END
67100 $$$$
67101
67102 RDKit 2D
67103
67104 14 14 0 0 0 0 0 0 0 0999 V2000
67105 4.3606 0.3806 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67106 3.2099 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67107 2.0592 -1.5439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67108 0.6505 -1.0285 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67109 0.1351 -2.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67110 1.1659 0.3802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67111 -0.7582 -0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67112 -1.9089 -1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67113 -3.3175 -0.9598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67114 -3.5755 0.5178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67115 -2.4248 1.4800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67116 -1.0161 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67117 0.1346 1.9269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67118 1.2853 2.8891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67119 1 2 3 0
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67128 10 11 1 0
67129 11 12 2 0
67130 12 13 1 0
67131 13 14 3 0
67132 12 7 1 0
67133 M END
67134 $$$$
67135
67136 RDKit 2D
67137
67138 17 17 0 0 0 0 0 0 0 0999 V2000
67139 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67140 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67141 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67142 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67143 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67144 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67145 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67146 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67147 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67148 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67149 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67150 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67151 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67152 1.9432 -1.4062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67153 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67154 4.3802 1.7261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67155 4.8858 -0.8223 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
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67169 13 15 1 0
67170 15 16 2 0
67171 15 17 1 0
67172 8 3 1 0
67173 M CHG 1 17 -1
67174 M END
67175 $$$$
67176
67177 RDKit 2D
67178
67179 16 16 0 0 0 0 0 0 0 0999 V2000
67180 0.0124 -3.2081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67181 -0.9411 -2.0502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67182 -1.8946 -0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67183 -3.3742 -1.1390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67184 -4.3277 0.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67185 -3.8017 1.4237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67186 -2.3221 1.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67187 -1.3686 0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67188 0.1110 0.7593 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67189 -0.1358 2.2389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67190 0.3578 -0.7202 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67191 1.5905 1.0061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67192 2.5440 -0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67193 4.0236 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67194 4.5496 1.4997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67195 4.9771 -1.0630 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
67196 1 2 3 0
67197 2 3 1 0
67198 3 4 2 0
67199 4 5 1 0
67200 5 6 2 0
67201 6 7 1 0
67202 7 8 2 0
67203 8 9 1 0
67204 9 10 2 0
67205 9 11 2 0
67206 9 12 1 0
67207 12 13 1 0
67208 13 14 1 0
67209 14 15 2 0
67210 14 16 1 0
67211 8 3 1 0
67212 M CHG 1 16 -1
67213 M END
67214 $$$$
67215
67216 RDKit 2D
67217
67218 20 20 0 0 0 0 0 0 0 0999 V2000
67219 -0.0183 -2.7279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67220 -1.1906 -1.7922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67221 -2.3629 -0.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67222 -3.7595 -1.4038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67223 -4.9318 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67224 -4.7076 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67225 -3.3110 1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67226 -2.1387 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67227 -0.7421 1.1741 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67228 -1.2895 2.5707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67229 -0.1948 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67230 0.6544 1.7215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67231 1.8267 0.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67232 3.2233 1.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67233 4.3956 0.3974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67234 4.1714 -1.0858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67235 5.7922 0.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67236 1.6025 -0.6974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67237 0.2059 -1.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67238 2.7748 -1.6332 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0
67239 1 2 3 0
67240 2 3 1 0
67241 3 4 2 0
67242 4 5 1 0
67243 5 6 2 0
67244 6 7 1 0
67245 7 8 2 0
67246 8 9 1 0
67247 9 10 2 0
67248 9 11 2 0
67249 9 12 1 0
67250 12 13 1 0
67251 13 14 1 1
67252 14 15 1 0
67253 15 16 2 0
67254 15 17 1 0
67255 13 18 1 0
67256 18 19 2 0
67257 18 20 1 0
67258 8 3 1 0
67259 M CHG 1 20 -1
67260 M END
67261 $$$$
67262
67263 RDKit 2D
67264
67265 20 20 0 0 0 0 0 0 0 0999 V2000
67266 5.6218 -1.8434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67267 4.5155 -0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67268 3.0851 -1.2821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67269 1.9788 -0.2691 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67270 2.9917 0.8372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67271 0.9658 -1.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67272 -0.4987 -1.0514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67273 -0.8228 -2.5160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67274 -0.1747 0.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67275 -1.9633 -0.7274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67276 -2.9762 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67277 -4.4408 -1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67278 -4.8925 -0.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67279 -3.8795 1.0271 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67280 -2.4150 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67281 -1.4020 1.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67282 -0.3891 2.9157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67283 0.8724 0.7438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67284 1.1965 2.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67285 2.6269 2.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67286 1 2 1 0
67287 2 3 1 0
67288 3 4 1 0
67289 4 5 2 0
67290 4 6 1 0
67291 6 7 1 0
67292 7 8 2 0
67293 7 9 2 0
67294 7 10 1 0
67295 10 11 2 0
67296 11 12 1 0
67297 12 13 2 0
67298 13 14 1 0
67299 14 15 2 0
67300 15 16 1 0
67301 16 17 3 0
67302 4 18 1 0
67303 18 19 1 0
67304 19 20 1 0
67305 15 10 1 0
67306 M END
67307 $$$$
67308
67309 RDKit 2D
67310
67311 19 19 0 0 0 0 0 0 0 0999 V2000
67312 -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67313 -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67314 -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67315 -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67316 -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67317 -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67318 -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67319 -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67320 -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67321 -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67322 -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67323 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67324 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67325 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67326 3.8410 -0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67327 5.2901 -0.0729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67328 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67329 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67330 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67331 1 2 3 0
67332 2 3 1 0
67333 3 4 2 0
67334 4 5 1 0
67335 5 6 2 0
67336 6 7 1 0
67337 7 8 2 0
67338 8 9 1 0
67339 9 10 2 0
67340 9 11 2 0
67341 9 12 1 0
67342 12 13 1 0
67343 13 14 1 0
67344 14 15 1 0
67345 15 16 1 0
67346 16 17 2 0
67347 16 18 1 0
67348 16 19 1 0
67349 8 3 1 0
67350 M END
67351 $$$$
67352
67353 RDKit 2D
67354
67355 19 19 0 0 0 0 0 0 0 0999 V2000
67356 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67357 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67358 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67359 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67360 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67361 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67362 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67363 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67364 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67365 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67366 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67367 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67368 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67369 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67370 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67371 3.5132 -0.5943 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67372 4.9687 -0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67373 3.1503 -2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67374 3.8762 0.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67375 1 2 1 0
67376 2 3 1 0
67377 3 4 1 0
67378 4 5 1 0
67379 5 6 2 0
67380 5 7 2 0
67381 5 8 1 0
67382 8 9 2 0
67383 9 10 1 0
67384 10 11 2 0
67385 11 12 1 0
67386 12 13 2 0
67387 13 14 1 0
67388 14 15 3 0
67389 3 16 1 0
67390 16 17 2 0
67391 16 18 1 0
67392 16 19 1 0
67393 13 8 1 0
67394 M END
67395 $$$$
67396
67397 RDKit 2D
67398
67399 21 21 0 0 0 0 0 0 0 0999 V2000
67400 0.0251 -2.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67401 -1.2065 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67402 -2.4381 -0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67403 -3.7954 -1.5804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67404 -5.0271 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67405 -4.9014 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67406 -3.5441 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67407 -2.3124 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67408 -0.9551 1.1914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67409 -1.5937 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67410 -0.3166 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67411 0.4022 1.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67412 1.6338 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67413 1.5081 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67414 2.7397 -1.3773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67415 3.9714 -2.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67416 1.8835 -2.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67417 3.5960 -0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67418 2.9911 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67419 3.1168 3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67420 4.2227 0.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67421 1 2 3 0
67422 2 3 1 0
67423 3 4 2 0
67424 4 5 1 0
67425 5 6 2 0
67426 6 7 1 0
67427 7 8 2 0
67428 8 9 1 0
67429 9 10 2 0
67430 9 11 2 0
67431 9 12 1 0
67432 12 13 1 0
67433 13 14 1 0
67434 14 15 1 0
67435 15 16 2 0
67436 15 17 1 0
67437 15 18 1 0
67438 13 19 1 0
67439 19 20 2 0
67440 19 21 1 0
67441 8 3 1 0
67442 M END
67443 $$$$
67444
67445 RDKit 2D
67446
67447 20 20 0 0 0 0 0 0 0 0999 V2000
67448 -1.0458 -2.9111 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67449 -2.2137 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67450 -3.3816 -1.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67451 -4.7807 -1.5693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67452 -5.9486 -0.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67453 -5.7174 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67454 -4.3183 1.3948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67455 -3.1504 0.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67456 -1.7513 0.9943 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67457 -2.2921 2.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67458 -1.2105 -0.4048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67459 -0.3521 1.5351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67460 0.8158 0.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67461 2.2149 1.1347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67462 3.3828 0.1934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67463 4.7819 0.7342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67464 5.9498 -0.2071 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67465 7.1177 -1.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67466 6.8911 0.9608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67467 5.0085 -1.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67468 1 2 3 0
67469 2 3 1 0
67470 3 4 2 0
67471 4 5 1 0
67472 5 6 2 0
67473 6 7 1 0
67474 7 8 2 0
67475 8 9 1 0
67476 9 10 2 0
67477 9 11 2 0
67478 9 12 1 0
67479 12 13 1 0
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67481 14 15 1 0
67482 15 16 1 0
67483 16 17 1 0
67484 17 18 2 0
67485 17 19 1 0
67486 17 20 1 0
67487 8 3 1 0
67488 M END
67489 $$$$
67490
67491 RDKit 2D
67492
67493 19 19 0 0 0 0 0 0 0 0999 V2000
67494 -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67495 -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67496 -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67497 -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67498 -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67499 -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67500 -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67501 -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67502 -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67503 -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67504 -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67505 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67506 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67507 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67508 3.8410 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67509 5.2901 -0.0729 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67510 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67511 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67512 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67513 1 2 3 0
67514 2 3 1 0
67515 3 4 2 0
67516 4 5 1 0
67517 5 6 2 0
67518 6 7 1 0
67519 7 8 2 0
67520 8 9 1 0
67521 9 10 2 0
67522 9 11 2 0
67523 9 12 1 0
67524 12 13 1 0
67525 13 14 1 0
67526 14 15 1 0
67527 15 16 1 0
67528 16 17 2 0
67529 16 18 1 0
67530 16 19 1 0
67531 8 3 1 0
67532 M END
67533 $$$$
67534
67535 RDKit 2D
67536
67537 18 18 0 0 0 0 0 0 0 0999 V2000
67538 -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67539 -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67540 -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67541 -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67542 -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67543 -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67544 -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67545 -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67546 -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67547 -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67548 -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67549 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67550 1.8626 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67551 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67552 4.4094 -0.0390 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67553 5.5346 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67554 5.4014 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67555 3.4175 -1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67556 1 2 3 0
67557 2 3 1 0
67558 3 4 2 0
67559 4 5 1 0
67560 5 6 2 0
67561 6 7 1 0
67562 7 8 2 0
67563 8 9 1 0
67564 9 10 2 0
67565 9 11 2 0
67566 9 12 1 0
67567 12 13 1 0
67568 13 14 1 0
67569 14 15 1 0
67570 15 16 2 0
67571 15 17 1 0
67572 15 18 1 0
67573 8 3 1 0
67574 M END
67575 $$$$
67576
67577 RDKit 2D
67578
67579 21 21 0 0 0 0 0 0 0 0999 V2000
67580 0.0251 -2.6543 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67581 -1.2065 -1.7981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67582 -2.4381 -0.9419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67583 -3.7954 -1.5804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67584 -5.0271 -0.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67585 -4.9014 0.7705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67586 -3.5441 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67587 -2.3124 0.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67588 -0.9551 1.1914 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67589 -1.5937 2.5487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67590 -0.3166 -0.1659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67591 0.4022 1.8299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67592 1.6338 0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67593 1.5081 -0.5211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67594 2.7397 -1.3773 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67595 3.9714 -2.2335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67596 1.8835 -2.6089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67597 3.5960 -0.1456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67598 2.9911 1.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67599 3.1168 3.1069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67600 4.2227 0.7560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67601 1 2 3 0
67602 2 3 1 0
67603 3 4 2 0
67604 4 5 1 0
67605 5 6 2 0
67606 6 7 1 0
67607 7 8 2 0
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67609 9 10 2 0
67610 9 11 2 0
67611 9 12 1 0
67612 12 13 1 0
67613 13 14 1 6
67614 14 15 1 0
67615 15 16 2 0
67616 15 17 1 0
67617 15 18 1 0
67618 13 19 1 0
67619 19 20 2 0
67620 19 21 1 0
67621 8 3 1 0
67622 M END
67623 $$$$
67624
67625 RDKit 2D
67626
67627 17 17 0 0 0 0 0 0 0 0999 V2000
67628 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67629 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67630 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67631 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67632 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67633 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67634 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67635 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67636 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67637 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67638 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67639 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67640 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67641 3.7872 0.0770 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67642 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67643 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67644 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67645 1 2 3 0
67646 2 3 1 0
67647 3 4 2 0
67648 4 5 1 0
67649 5 6 2 0
67650 6 7 1 0
67651 7 8 2 0
67652 8 9 1 0
67653 9 10 2 0
67654 9 11 2 0
67655 9 12 1 0
67656 12 13 1 0
67657 13 14 1 0
67658 14 15 2 0
67659 14 16 1 0
67660 14 17 1 0
67661 8 3 1 0
67662 M END
67663 $$$$
67664
67665 RDKit 2D
67666
67667 19 19 0 0 0 0 0 0 0 0999 V2000
67668 2.6865 2.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67669 1.6444 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67670 2.0578 -0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67671 1.0158 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67672 -0.4397 -0.9473 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67673 -0.8026 -2.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67674 -0.0767 0.5081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67675 -1.8951 -0.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67676 -2.9371 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67677 -4.3925 -1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67678 -4.8059 0.1415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67679 -3.7639 1.2205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67680 -2.3085 0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67681 -1.2664 1.9365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67682 -0.2244 3.0155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67683 3.5132 -0.5943 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67684 4.9687 -0.9572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67685 3.1503 -2.0497 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67686 3.8762 0.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67687 1 2 1 0
67688 3 2 1 6
67689 3 4 1 0
67690 4 5 1 0
67691 5 6 2 0
67692 5 7 2 0
67693 5 8 1 0
67694 8 9 2 0
67695 9 10 1 0
67696 10 11 2 0
67697 11 12 1 0
67698 12 13 2 0
67699 13 14 1 0
67700 14 15 3 0
67701 3 16 1 0
67702 16 17 2 0
67703 16 18 1 0
67704 16 19 1 0
67705 13 8 1 0
67706 M END
67707 $$$$
67708
67709 RDKit 2D
67710
67711 18 18 0 0 0 0 0 0 0 0999 V2000
67712 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67713 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67714 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67715 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67716 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67717 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67718 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67719 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67720 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67721 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67722 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67723 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67724 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67725 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67726 3.6836 -0.2516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67727 5.1578 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67728 3.4066 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67729 3.9606 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67730 2 1 1 6
67731 2 3 1 0
67732 3 4 1 0
67733 4 5 2 0
67734 4 6 2 0
67735 4 7 1 0
67736 7 8 2 0
67737 8 9 1 0
67738 9 10 2 0
67739 10 11 1 0
67740 11 12 2 0
67741 12 13 1 0
67742 13 14 3 0
67743 2 15 1 0
67744 15 16 2 0
67745 15 17 1 0
67746 15 18 1 0
67747 12 7 1 0
67748 M END
67749 $$$$
67750
67751 RDKit 2D
67752
67753 20 20 0 0 0 0 0 0 0 0999 V2000
67754 2.6827 2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67755 1.6379 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67756 0.1834 1.4944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67757 2.0476 -0.3153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67758 1.0028 -1.3915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67759 -0.4517 -1.0248 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67760 -0.8184 -2.4793 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67761 -0.0851 0.4296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67762 -1.9062 -0.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67763 -2.9510 -1.7344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67764 -4.4055 -1.3678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67765 -4.8152 0.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67766 -3.7704 1.1515 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67767 -2.3159 0.7848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67768 -1.2711 1.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67769 -0.2263 2.9374 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67770 3.5020 -0.6819 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67771 4.9565 -1.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67772 3.1354 -2.1364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67773 3.8687 0.7726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67774 1 2 1 0
67775 2 3 1 0
67776 2 4 1 0
67777 4 5 1 1
67778 5 6 1 0
67779 6 7 2 0
67780 6 8 2 0
67781 6 9 1 0
67782 9 10 2 0
67783 10 11 1 0
67784 11 12 2 0
67785 12 13 1 0
67786 13 14 2 0
67787 14 15 1 0
67788 15 16 3 0
67789 4 17 1 0
67790 17 18 2 0
67791 17 19 1 0
67792 17 20 1 0
67793 14 9 1 0
67794 M END
67795 $$$$
67796
67797 RDKit 2D
67798
67799 18 18 0 0 0 0 0 0 0 0999 V2000
67800 1.7122 1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67801 2.2094 0.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67802 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67803 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67804 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67805 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67806 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67807 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67808 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67809 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67810 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67811 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67812 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67813 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67814 3.6836 -0.2516 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67815 5.1578 -0.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67816 3.4066 -1.7258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67817 3.9606 1.2226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67818 2 1 1 1
67819 2 3 1 0
67820 3 4 1 0
67821 4 5 2 0
67822 4 6 2 0
67823 4 7 1 0
67824 7 8 2 0
67825 8 9 1 0
67826 9 10 2 0
67827 10 11 1 0
67828 11 12 2 0
67829 12 13 1 0
67830 13 14 3 0
67831 2 15 1 0
67832 15 16 2 0
67833 15 17 1 0
67834 15 18 1 0
67835 12 7 1 0
67836 M END
67837 $$$$
67838
67839 RDKit 2D
67840
67841 15 15 0 0 0 0 0 0 0 0999 V2000
67842 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67843 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67844 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67845 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67846 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67847 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67848 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67849 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67850 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67851 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67852 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67853 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67854 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67855 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67856 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67857 1 2 3 0
67858 2 3 1 0
67859 3 4 2 0
67860 4 5 1 0
67861 5 6 2 0
67862 6 7 1 0
67863 7 8 2 0
67864 8 9 1 0
67865 9 10 2 0
67866 9 11 2 0
67867 9 12 1 0
67868 12 13 2 3
67869 13 14 1 0
67870 13 15 1 0
67871 8 3 1 0
67872 M END
67873 $$$$
67874
67875 RDKit 2D
67876
67877 15 15 0 0 0 0 0 0 0 0999 V2000
67878 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67879 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67880 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67881 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67882 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67883 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67884 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67885 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67886 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67887 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67888 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67889 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67890 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67891 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67892 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67893 1 2 3 0
67894 2 3 1 0
67895 3 4 2 0
67896 4 5 1 0
67897 5 6 2 0
67898 6 7 1 0
67899 7 8 2 0
67900 8 9 1 0
67901 9 10 2 0
67902 9 11 2 0
67903 9 12 1 0
67904 12 13 1 0
67905 13 14 2 0
67906 13 15 1 0
67907 8 3 1 0
67908 M END
67909 $$$$
67910
67911 RDKit 2D
67912
67913 15 15 0 0 0 0 0 0 0 0999 V2000
67914 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67915 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67916 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67917 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67918 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67919 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67920 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67921 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67922 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67923 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67924 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67925 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67926 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67927 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67928 2.6590 -1.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67929 1 2 3 0
67930 2 3 1 0
67931 3 4 2 0
67932 4 5 1 0
67933 5 6 2 0
67934 6 7 1 0
67935 7 8 2 0
67936 8 9 1 0
67937 9 10 2 0
67938 9 11 2 0
67939 9 12 1 0
67940 12 13 1 0
67941 13 14 1 0
67942 13 15 2 0
67943 8 3 1 0
67944 M END
67945 $$$$
67946
67947 RDKit 2D
67948
67949 15 15 0 0 0 0 0 0 0 0999 V2000
67950 5.3482 0.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67951 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67952 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67953 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67954 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67955 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67956 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67957 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67958 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67959 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67960 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67961 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67962 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67963 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67964 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67965 1 2 2 0
67966 2 3 1 0
67967 3 4 1 0
67968 4 5 1 0
67969 5 6 2 0
67970 5 7 2 0
67971 5 8 1 0
67972 8 9 2 0
67973 9 10 1 0
67974 10 11 2 0
67975 11 12 1 0
67976 12 13 2 0
67977 13 14 1 0
67978 14 15 3 0
67979 13 8 1 0
67980 M END
67981 $$$$
67982
67983 RDKit 2D
67984
67985 18 18 0 0 0 0 0 0 0 0999 V2000
67986 4.9430 -0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67987 3.4976 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67988 2.4276 -0.3096 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
67989 3.4789 0.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67990 1.3763 -1.3795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67991 -0.0759 -1.0040 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
67992 -0.4514 -2.4562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67993 0.2996 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
67994 -1.5282 -0.6285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67995 -2.5795 -1.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67996 -4.0317 -1.3229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67997 -4.4326 0.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
67998 -3.3813 1.1925 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
67999 -1.9291 0.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68000 -0.8778 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68001 0.1736 2.9568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68002 1.3577 0.7417 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68003 1.7332 2.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68004 1 2 1 0
68005 2 3 1 0
68006 3 4 2 0
68007 3 5 1 0
68008 5 6 1 0
68009 6 7 2 0
68010 6 8 2 0
68011 6 9 1 0
68012 9 10 2 0
68013 10 11 1 0
68014 11 12 2 0
68015 12 13 1 0
68016 13 14 2 0
68017 14 15 1 0
68018 15 16 3 0
68019 3 17 1 0
68020 17 18 1 0
68021 14 9 1 0
68022 M END
68023 $$$$
68024
68025 RDKit 2D
68026
68027 20 20 0 0 0 0 0 0 0 0999 V2000
68028 5.8170 1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68029 4.3245 1.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68030 3.4488 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68031 1.9563 0.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68032 1.0806 -0.4998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68033 1.6974 -1.8671 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
68034 0.3302 -2.4840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68035 3.0647 -1.2503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68036 2.3143 -3.2344 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68037 -0.4120 -0.3504 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68038 -0.5614 -1.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68039 -0.2625 1.1421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68040 -1.9045 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68041 -2.7802 -1.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68042 -4.2727 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68043 -4.8896 0.0979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68044 -4.0139 1.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68045 -2.5214 1.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68046 -1.6457 2.3842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68047 -0.7700 3.6020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68048 1 2 1 0
68049 2 3 1 0
68050 3 4 1 0
68051 4 5 1 0
68052 5 6 1 0
68053 6 7 1 0
68054 6 8 1 0
68055 6 9 2 0
68056 5 10 1 0
68057 10 11 2 0
68058 10 12 2 0
68059 10 13 1 0
68060 13 14 2 0
68061 14 15 1 0
68062 15 16 2 0
68063 16 17 1 0
68064 17 18 2 0
68065 18 19 1 0
68066 19 20 3 0
68067 18 13 1 0
68068 M END
68069 $$$$
68070
68071 RDKit 2D
68072
68073 20 20 0 0 0 0 0 0 0 0999 V2000
68074 7.7957 -0.8421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68075 6.5533 -0.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68076 5.2042 -0.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68077 3.9618 0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68078 2.6127 -0.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68079 1.3703 0.3681 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
68080 0.1280 1.2087 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68081 2.2109 1.6105 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68082 0.5298 -0.8742 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68083 -0.9664 -0.7675 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68084 -1.0731 -2.2637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68085 -0.8597 0.7287 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68086 -2.4626 -0.6608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68087 -3.3031 -1.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68088 -4.7993 -1.7964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68089 -5.4550 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68090 -4.6145 0.7951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68091 -3.1183 0.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68092 -2.2777 1.9307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68093 -1.4372 3.1731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68094 1 2 1 0
68095 2 3 1 0
68096 3 4 1 0
68097 4 5 1 0
68098 5 6 1 0
68099 6 7 1 0
68100 6 8 2 0
68101 6 9 1 0
68102 9 10 1 0
68103 10 11 2 0
68104 10 12 2 0
68105 10 13 1 0
68106 13 14 2 0
68107 14 15 1 0
68108 15 16 2 0
68109 16 17 1 0
68110 17 18 2 0
68111 18 19 1 0
68112 19 20 3 0
68113 18 13 1 0
68114 M END
68115 $$$$
68116
68117 RDKit 2D
68118
68119 21 21 0 0 0 0 0 0 0 0999 V2000
68120 6.1759 0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68121 5.0173 -0.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68122 5.2631 -2.2392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68123 3.6129 -0.2325 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
68124 2.4543 -1.1852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68125 1.0500 -0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68126 -0.1086 -1.6110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68127 -1.5130 -1.0840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68128 -2.0400 -2.4884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68129 -0.9860 0.3203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68130 -2.9174 -0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68131 -4.0759 -1.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68132 -5.4803 -0.9828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68133 -5.7262 0.4969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68134 -4.5676 1.4496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68135 -3.1632 0.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68136 -2.0046 1.8754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68137 -0.8461 2.8282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68138 3.3671 1.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68139 4.5256 2.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68140 1.9627 1.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68141 1 2 1 0
68142 2 3 1 0
68143 2 4 1 0
68144 4 5 1 0
68145 5 6 1 0
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68147 7 8 1 0
68148 8 9 2 0
68149 8 10 2 0
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68151 11 12 2 0
68152 12 13 1 0
68153 13 14 2 0
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68156 16 17 1 0
68157 17 18 3 0
68158 4 19 1 0
68159 19 20 1 0
68160 19 21 1 0
68161 16 11 1 0
68162 M END
68163 $$$$
68164
68165 RDKit 2D
68166
68167 21 22 0 0 0 0 0 0 0 0999 V2000
68168 -0.0841 1.5205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68169 -1.4205 0.8394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68170 -2.1016 2.1758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68171 -0.7394 -0.4971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68172 0.7586 -0.5754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68173 0.6802 -2.0734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68174 0.8369 0.9225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68175 2.2565 -0.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68176 2.9376 -1.9902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68177 4.4356 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68178 5.2524 -0.8105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68179 4.5713 0.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68180 3.0734 0.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68181 2.3922 1.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68182 1.7111 3.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68183 -2.7569 0.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68184 -2.8353 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68185 -4.1717 -2.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68186 -5.4298 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68187 -5.3515 0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68188 -4.0150 0.9751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68189 1 2 2 0
68190 2 3 2 0
68191 2 4 1 0
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68193 5 6 2 0
68194 5 7 2 0
68195 5 8 1 0
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68205 17 18 1 0
68206 18 19 2 0
68207 19 20 1 0
68208 20 21 2 0
68209 13 8 1 0
68210 21 16 1 0
68211 M END
68212 $$$$
68213
68214 RDKit 2D
68215
68216 21 21 0 0 0 0 0 0 0 0999 V2000
68217 0.8660 -1.8517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68218 -0.6106 -1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68219 -2.0871 -1.3233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68220 -3.0542 -2.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68221 -4.5307 -2.2058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68222 -5.0402 -0.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68223 -4.0732 0.3517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68224 -2.5966 0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68225 -1.6295 1.2342 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68226 -2.7762 2.2012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68227 -0.4829 0.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68228 -0.6625 2.3808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68229 0.8141 2.1166 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68230 0.5499 0.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68231 1.0783 3.5932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68232 2.2906 1.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68233 2.8001 0.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68234 4.2767 0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68235 4.7862 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68236 3.8191 -2.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68237 6.2627 -1.4976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68238 1 2 3 0
68239 2 3 1 0
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68256 19 20 2 0
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68258 8 3 1 0
68259 M END
68260 $$$$
68261
68262 RDKit 2D
68263
68264 16 16 0 0 0 0 0 0 0 0999 V2000
68265 3.9020 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68266 2.8432 -0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68267 1.7807 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68268 3.9057 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68269 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68270 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68271 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68272 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68273 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68274 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68275 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68276 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68277 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68278 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68279 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68280 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68281 1 2 1 0
68282 2 3 2 0
68283 2 4 2 0
68284 2 5 1 0
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68287 6 8 2 0
68288 6 9 1 0
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68290 10 11 1 0
68291 11 12 2 0
68292 12 13 1 0
68293 13 14 2 0
68294 14 15 1 0
68295 15 16 3 0
68296 14 9 1 0
68297 M END
68298 $$$$
68299
68300 RDKit 2D
68301
68302 22 23 0 0 0 0 0 0 0 0999 V2000
68303 -1.8973 -2.0394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68304 -3.0790 -1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68305 -4.4700 -1.6769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68306 -5.6517 -0.7531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68307 -5.4425 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68308 -4.0515 1.2937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68309 -2.8698 0.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68310 -1.4788 0.9313 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68311 -2.0403 2.3223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68312 -0.9174 -0.4597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68313 -0.0879 1.4928 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68314 1.0939 0.5689 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68315 0.1700 -0.6128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68316 2.0177 1.7506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68317 2.2756 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68318 2.0663 -1.8403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68319 3.2480 -2.7642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68320 4.6390 -2.2028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68321 4.8482 -0.7174 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68322 3.6665 0.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68323 3.8758 1.6918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68324 4.0850 3.1771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68325 1 2 1 0
68326 2 3 2 0
68327 3 4 1 0
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68331 7 8 1 0
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68333 8 10 2 0
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68340 16 17 1 0
68341 17 18 2 0
68342 18 19 1 0
68343 19 20 2 0
68344 20 21 1 0
68345 21 22 3 0
68346 7 2 1 0
68347 20 15 1 0
68348 M END
68349 $$$$
68350
68351 RDKit 2D
68352
68353 22 23 0 0 0 0 0 0 0 0999 V2000
68354 -0.3101 -2.7122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68355 -1.5530 -1.8725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68356 -2.7959 -1.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68357 -4.1446 -1.6893 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68358 -5.3875 -0.8496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68359 -5.2818 0.6467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68360 -3.9331 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68361 -2.6902 0.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68362 -1.3415 1.1201 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68363 -1.9981 2.4688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68364 -0.6850 -0.2286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68365 0.0072 1.7766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68366 1.2501 0.9369 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68367 0.4104 -0.3060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68368 2.0898 2.1799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68369 2.4930 0.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68370 2.3873 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68371 3.6302 -2.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68372 4.9789 -1.5822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68373 5.0847 -0.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68374 3.8417 0.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68375 3.9475 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68376 1 2 3 0
68377 2 3 1 0
68378 3 4 2 0
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68382 7 8 2 0
68383 8 9 1 0
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68392 17 18 1 0
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68395 20 21 2 0
68396 21 22 1 0
68397 8 3 1 0
68398 21 16 1 0
68399 M END
68400 $$$$
68401
68402 RDKit 2D
68403
68404 22 23 0 0 0 0 0 0 0 0999 V2000
68405 -1.1835 -3.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68406 -2.0913 -1.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68407 -2.9991 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68408 -4.4871 -0.9273 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68409 -5.3948 0.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68410 -4.8146 1.6501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68411 -3.3265 1.8392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68412 -2.4188 0.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68413 -0.9307 0.8341 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68414 -1.1198 2.3221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68415 -0.7417 -0.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68416 0.5573 1.0232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68417 1.4651 -0.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68418 0.8848 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68419 1.7925 -2.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68420 3.2806 -2.5593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68421 3.8608 -1.1761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68422 2.9531 0.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68423 3.5334 1.4013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68424 4.1137 2.7845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68425 4.9166 0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68426 2.1502 1.9816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68427 1 2 3 0
68428 2 3 1 0
68429 3 4 2 0
68430 4 5 1 0
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68432 6 7 1 0
68433 7 8 2 0
68434 8 9 1 0
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68439 13 14 2 0
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68444 18 19 1 0
68445 19 20 1 0
68446 19 21 2 0
68447 19 22 2 0
68448 8 3 1 0
68449 18 13 1 0
68450 M END
68451 $$$$
68452
68453 RDKit 2D
68454
68455 22 23 0 0 0 0 0 0 0 0999 V2000
68456 -0.3590 -2.6453 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68457 -1.6219 -1.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68458 -2.8849 -1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68459 -4.2172 -1.7158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68460 -5.4802 -0.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68461 -5.4108 0.5919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68462 -4.0784 1.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68463 -2.8155 0.4717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68464 -1.4831 1.1608 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68465 -2.1722 2.4931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68466 -0.7940 -0.1716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68467 -0.1508 1.8499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68468 1.1122 1.0406 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68469 0.3029 -0.2224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68470 1.9215 2.3035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68471 2.3751 0.2313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68472 2.3057 -1.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68473 3.5687 -2.0764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68474 4.9010 -1.3873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68475 4.9704 0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68476 6.3028 0.8001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68477 3.7075 0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68478 1 2 3 0
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68499 8 3 1 0
68500 22 16 1 0
68501 M END
68502 $$$$
68503
68504 RDKit 2D
68505
68506 22 23 0 0 0 0 0 0 0 0999 V2000
68507 -1.0602 -2.8727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68508 -2.1661 -1.8593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68509 -3.2721 -0.8459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68510 -4.7026 -1.2970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68511 -5.8086 -0.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68512 -5.4839 1.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68513 -4.0533 1.6319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68514 -2.9474 0.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68515 -1.5168 1.0696 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68516 -1.9679 2.5001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68517 -1.0658 -0.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68518 -0.0863 1.5206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68519 1.0197 0.5072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68520 0.6950 -0.9572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68521 1.8009 -1.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68522 3.2315 -1.5195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68523 3.5562 -0.0551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68524 4.9867 0.3960 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68525 6.4173 0.8470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68526 5.4378 -1.0346 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68527 4.5357 1.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68528 2.4502 0.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68529 1 2 3 0
68530 2 3 1 0
68531 3 4 2 0
68532 4 5 1 0
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68534 6 7 1 0
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68549 17 22 2 0
68550 8 3 1 0
68551 22 13 1 0
68552 M END
68553 $$$$
68554
68555 RDKit 2D
68556
68557 22 23 0 0 0 0 0 0 0 0999 V2000
68558 6.3324 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68559 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68560 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68561 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68562 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68563 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68564 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68565 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68566 -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68567 -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68568 -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68569 -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68570 -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68571 -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68572 -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68573 -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68574 -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68575 -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68576 -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68577 -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68578 3.6020 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68579 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68580 1 2 1 0
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68600 21 22 2 0
68601 22 2 1 0
68602 18 13 1 0
68603 M END
68604 $$$$
68605
68606 RDKit 2D
68607
68608 22 23 0 0 0 0 0 0 0 0999 V2000
68609 -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68610 -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68611 -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68612 -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68613 -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68614 -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68615 -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68616 -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68617 -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68618 -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68619 -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68620 -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68621 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68622 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68623 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68624 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68625 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68626 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68627 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68628 6.3324 -1.4892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68629 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68630 3.6020 1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68631 1 2 3 0
68632 2 3 1 0
68633 3 4 2 0
68634 4 5 1 0
68635 5 6 2 0
68636 6 7 1 0
68637 7 8 2 0
68638 8 9 1 0
68639 9 10 2 0
68640 9 11 2 0
68641 9 12 1 0
68642 12 13 1 0
68643 13 14 2 0
68644 13 15 2 0
68645 13 16 1 0
68646 16 17 2 0
68647 17 18 1 0
68648 18 19 2 0
68649 19 20 1 0
68650 19 21 1 0
68651 21 22 2 0
68652 8 3 1 0
68653 22 16 1 0
68654 M END
68655 $$$$
68656
68657 RDKit 2D
68658
68659 22 23 0 0 0 0 0 0 0 0999 V2000
68660 -0.2519 -2.4425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68661 -1.5978 -1.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68662 -2.9437 -1.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68663 -4.1902 -1.9527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68664 -5.5361 -1.2905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68665 -5.6356 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68666 -4.3891 1.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68667 -3.0432 0.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68668 -1.7968 1.2130 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68669 -2.6313 2.4595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68670 -0.9623 -0.0334 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68671 -0.5503 2.0476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68672 0.7956 1.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68673 0.8951 -0.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68674 2.2410 -0.7735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68675 3.4874 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68676 4.8333 -0.6012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68677 6.1793 -1.2634 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68678 4.1712 -1.9471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68679 5.4955 0.7447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68680 3.3879 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68681 2.0420 2.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68682 1 2 3 0
68683 2 3 1 0
68684 3 4 2 0
68685 4 5 1 0
68686 5 6 2 0
68687 6 7 1 0
68688 7 8 2 0
68689 8 9 1 0
68690 9 10 2 0
68691 9 11 2 0
68692 9 12 1 0
68693 12 13 1 0
68694 13 14 2 0
68695 14 15 1 0
68696 15 16 2 0
68697 16 17 1 0
68698 17 18 1 0
68699 17 19 2 0
68700 17 20 2 0
68701 16 21 1 0
68702 21 22 2 0
68703 8 3 1 0
68704 22 13 1 0
68705 M END
68706 $$$$
68707
68708 RDKit 2D
68709
68710 21 22 0 0 0 0 0 0 0 0999 V2000
68711 0.0240 -2.6078 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68712 -1.2640 -1.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68713 -2.5520 -1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68714 -3.8618 -1.8013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68715 -5.1498 -1.0326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68716 -5.1281 0.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68717 -3.8183 1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68718 -2.5303 0.4296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68719 -1.2205 1.1607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68720 -1.9516 2.4705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68721 -0.4894 -0.1491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68722 0.0893 1.8918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68723 1.3773 1.1230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68724 0.6086 -0.1650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68725 2.1461 2.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68726 2.6654 0.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68727 2.6436 -1.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68728 3.9316 -1.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68729 5.2414 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68730 5.2632 0.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68731 3.9751 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68732 1 2 3 0
68733 2 3 1 0
68734 3 4 2 0
68735 4 5 1 0
68736 5 6 2 0
68737 6 7 1 0
68738 7 8 2 0
68739 8 9 1 0
68740 9 10 2 0
68741 9 11 2 0
68742 9 12 1 0
68743 12 13 1 0
68744 13 14 2 0
68745 13 15 2 0
68746 13 16 1 0
68747 16 17 2 0
68748 17 18 1 0
68749 18 19 2 0
68750 19 20 1 0
68751 20 21 2 0
68752 8 3 1 0
68753 21 16 1 0
68754 M END
68755 $$$$
68756
68757 RDKit 2D
68758
68759 22 23 0 0 0 0 0 0 0 0999 V2000
68760 6.3324 -1.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68761 5.0010 -0.7984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68762 3.7370 -1.6062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68763 2.4055 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68764 2.3380 0.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68765 1.0065 1.2739 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68766 1.6973 2.6053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68767 0.3158 -0.0576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68768 -0.3249 1.9646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68769 -1.5889 1.1569 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68770 -0.7812 -0.1070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68771 -2.3966 2.4209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68772 -2.8529 0.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68773 -4.1844 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68774 -5.4483 0.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68775 -5.3808 -1.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68776 -4.0493 -1.9570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68777 -2.7854 -1.1493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68778 -1.4539 -1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68779 -0.1224 -2.5308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68780 3.6020 1.3908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68781 4.9335 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68782 1 2 1 0
68783 2 3 2 0
68784 3 4 1 0
68785 4 5 2 0
68786 5 6 1 0
68787 6 7 2 0
68788 6 8 2 0
68789 6 9 1 0
68790 9 10 1 0
68791 10 11 2 0
68792 10 12 2 0
68793 10 13 1 0
68794 13 14 2 0
68795 14 15 1 0
68796 15 16 2 0
68797 16 17 1 0
68798 17 18 2 0
68799 18 19 1 0
68800 19 20 3 0
68801 5 21 1 0
68802 21 22 2 0
68803 22 2 1 0
68804 18 13 1 0
68805 M END
68806 $$$$
68807
68808 RDKit 2D
68809
68810 20 21 0 0 0 0 0 0 0 0999 V2000
68811 0.1871 -2.6643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68812 -1.0764 -1.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68813 -2.3399 -1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68814 -3.6718 -1.7375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68815 -4.9353 -0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68816 -4.8670 0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68817 -3.5351 1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68818 -2.2716 0.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68819 -0.9397 1.1410 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68820 -1.6298 2.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68821 -0.2497 -0.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68822 0.3921 1.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68823 1.6557 1.0226 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68824 0.8473 -0.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68825 2.4640 2.2862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68826 2.9192 0.2142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68827 4.3159 0.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68828 5.2677 -0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68829 4.4593 -1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68830 3.0079 -1.2831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68831 1 2 3 0
68832 2 3 1 0
68833 3 4 2 0
68834 4 5 1 0
68835 5 6 2 0
68836 6 7 1 0
68837 7 8 2 0
68838 8 9 1 0
68839 9 10 2 0
68840 9 11 2 0
68841 9 12 1 0
68842 12 13 1 0
68843 13 14 2 0
68844 13 15 2 0
68845 13 16 1 0
68846 16 17 2 0
68847 17 18 1 0
68848 18 19 2 0
68849 19 20 1 0
68850 8 3 1 0
68851 20 16 1 0
68852 M END
68853 $$$$
68854
68855 RDKit 2D
68856
68857 18 19 0 0 0 0 0 0 0 0999 V2000
68858 0.4813 -2.7974 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68859 -0.7185 -1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68860 -1.9182 -0.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68861 -3.2978 -1.5855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68862 -4.4976 -0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68863 -4.3177 0.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68864 -2.9381 1.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68865 -1.7384 0.4925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68866 -0.3588 1.0813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68867 -0.9476 2.4609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68868 0.2301 -0.2983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68869 1.0208 1.6702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68870 2.2205 0.7698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68871 1.3202 -0.4299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68872 3.1209 1.9696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68873 3.4203 -0.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68874 4.9095 -0.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68875 4.0091 -1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68876 1 2 3 0
68877 2 3 1 0
68878 3 4 2 0
68879 4 5 1 0
68880 5 6 2 0
68881 6 7 1 0
68882 7 8 2 0
68883 8 9 1 0
68884 9 10 2 0
68885 9 11 2 0
68886 9 12 1 0
68887 12 13 1 0
68888 13 14 2 0
68889 13 15 2 0
68890 13 16 1 0
68891 16 17 1 0
68892 17 18 1 0
68893 8 3 1 0
68894 18 16 1 0
68895 M END
68896 $$$$
68897
68898 RDKit 2D
68899
68900 16 16 0 0 0 0 0 0 0 0999 V2000
68901 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68902 -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68903 -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68904 -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68905 -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68906 -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68907 -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68908 -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68909 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68910 -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68911 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68912 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68913 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68914 3.9020 -0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68915 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68916 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68917 1 2 3 0
68918 2 3 1 0
68919 3 4 2 0
68920 4 5 1 0
68921 5 6 2 0
68922 6 7 1 0
68923 7 8 2 0
68924 8 9 1 0
68925 9 10 2 0
68926 9 11 2 0
68927 9 12 1 0
68928 12 13 1 0
68929 13 14 1 0
68930 13 15 2 0
68931 13 16 2 0
68932 8 3 1 0
68933 M END
68934 $$$$
68935
68936 RDKit 2D
68937
68938 16 16 0 0 0 0 0 0 0 0999 V2000
68939 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68940 -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68941 -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68942 -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68943 -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68944 -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68945 -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68946 -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68947 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68948 -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68949 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68950 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68951 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68952 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68953 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68954 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68955 1 2 3 0
68956 2 3 1 0
68957 3 4 2 0
68958 4 5 1 0
68959 5 6 2 0
68960 6 7 1 0
68961 7 8 2 0
68962 8 9 1 0
68963 9 10 2 0
68964 9 11 2 0
68965 9 12 1 0
68966 12 13 1 0
68967 13 14 2 0
68968 13 15 2 0
68969 13 16 1 0
68970 8 3 1 0
68971 M END
68972 $$$$
68973
68974 RDKit 2D
68975
68976 16 16 0 0 0 0 0 0 0 0999 V2000
68977 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68978 -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68979 -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68980 -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68981 -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68982 -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68983 -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68984 -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
68985 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68986 -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68987 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68988 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
68989 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
68990 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68991 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68992 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
68993 1 2 3 0
68994 2 3 1 0
68995 3 4 2 0
68996 4 5 1 0
68997 5 6 2 0
68998 6 7 1 0
68999 7 8 2 0
69000 8 9 1 0
69001 9 10 2 0
69002 9 11 2 0
69003 9 12 1 0
69004 12 13 1 0
69005 13 14 2 0
69006 13 15 2 0
69007 13 16 1 0
69008 8 3 1 0
69009 M END
69010 $$$$
69011
69012 RDKit 2D
69013
69014 12 12 0 0 0 0 0 0 0 0999 V2000
69015 2.0156 -2.8034 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69016 0.8319 -1.8821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69017 -0.3518 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69018 -1.7416 -1.5252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69019 -2.9253 -0.6039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69020 -2.7192 0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69021 -1.3295 1.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69022 -0.1458 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69023 1.2440 1.0895 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69024 2.6337 1.6539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69025 0.6795 2.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69026 1.8084 -0.3003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69027 1 2 3 0
69028 2 3 1 0
69029 3 4 2 0
69030 4 5 1 0
69031 5 6 2 0
69032 6 7 1 0
69033 7 8 2 0
69034 8 9 1 0
69035 9 10 1 0
69036 9 11 2 0
69037 9 12 2 0
69038 8 3 1 0
69039 M END
69040 $$$$
69041
69042 RDKit 2D
69043
69044 16 16 0 0 0 0 0 0 0 0999 V2000
69045 0.6121 -3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69046 -0.4467 -1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69047 -1.5055 -0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69048 -2.9551 -1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69049 -4.0139 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69050 -3.6231 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69051 -2.1736 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69052 -1.1147 0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69053 0.3348 0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69054 -0.0509 2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69055 0.7205 -0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69056 1.7844 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69057 2.8432 0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69058 3.9057 1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69059 1.7807 -0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69060 3.9020 -0.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69061 1 2 3 0
69062 2 3 1 0
69063 3 4 2 0
69064 4 5 1 0
69065 5 6 2 0
69066 6 7 1 0
69067 7 8 2 0
69068 8 9 1 0
69069 9 10 2 0
69070 9 11 2 0
69071 9 12 1 0
69072 12 13 1 0
69073 13 14 2 0
69074 13 15 2 0
69075 13 16 1 0
69076 8 3 1 0
69077 M END
69078 $$$$
69079
69080 RDKit 2D
69081
69082 22 23 0 0 0 0 0 0 0 0999 V2000
69083 -3.9279 -3.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69084 -3.7511 -1.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69085 -3.5744 -0.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69086 -4.7760 0.8413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69087 -4.5993 2.3309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69088 -3.2209 2.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69089 -2.0193 2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69090 -2.1960 0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69091 -0.9944 -0.3626 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69092 -0.0966 0.8390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69093 -1.8923 -1.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69094 0.2072 -1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69095 0.0305 -2.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69096 1.5856 -0.6688 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69097 0.9939 0.7096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69098 2.1773 -2.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69099 2.9639 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69100 4.1655 -0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69101 5.5439 -0.3832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69102 5.7207 1.1064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69103 4.5190 2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69104 3.1407 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69105 1 2 3 0
69106 2 3 1 0
69107 3 4 2 0
69108 4 5 1 0
69109 5 6 2 0
69110 6 7 1 0
69111 7 8 2 0
69112 8 9 1 0
69113 9 10 2 0
69114 9 11 2 0
69115 9 12 1 0
69116 12 13 1 0
69117 12 14 1 0
69118 14 15 2 0
69119 14 16 2 0
69120 14 17 1 0
69121 17 18 2 0
69122 18 19 1 0
69123 19 20 2 0
69124 20 21 1 0
69125 21 22 2 0
69126 8 3 1 0
69127 22 17 1 0
69128 M END
69129 $$$$
69130
69131 RDKit 2D
69132
69133 22 23 0 0 0 0 0 0 0 0999 V2000
69134 -2.0140 -3.2474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69135 -2.8996 -2.0368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69136 -3.7853 -0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69137 -5.2765 -0.9878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69138 -6.1622 0.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69139 -5.5566 1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69140 -4.0653 1.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69141 -3.1797 0.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69142 -1.6884 0.7078 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69143 -1.8501 2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69144 -1.5267 -0.7834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69145 -0.1971 0.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69146 0.6885 -0.3411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69147 2.1798 -0.1794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69148 2.0181 1.3118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69149 2.3414 -1.6707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69150 3.6710 -0.0177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69151 4.5567 -1.2284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69152 6.0479 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69153 6.6535 0.3056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69154 5.7679 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69155 4.2766 1.3546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69156 1 2 3 0
69157 2 3 1 0
69158 3 4 2 0
69159 4 5 1 0
69160 5 6 2 0
69161 6 7 1 0
69162 7 8 2 0
69163 8 9 1 0
69164 9 10 2 0
69165 9 11 2 0
69166 9 12 1 0
69167 12 13 1 0
69168 13 14 1 0
69169 14 15 2 0
69170 14 16 2 0
69171 14 17 1 0
69172 17 18 2 0
69173 18 19 1 0
69174 19 20 2 0
69175 20 21 1 0
69176 21 22 2 0
69177 8 3 1 0
69178 22 17 1 0
69179 M END
69180 $$$$
69181
69182 RDKit 2D
69183
69184 19 19 0 0 0 0 0 0 0 0999 V2000
69185 -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69186 -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69187 -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69188 -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69189 -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69190 -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69191 -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69192 -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69193 -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69194 -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69195 -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69196 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69197 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69198 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69199 3.8410 -0.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69200 5.2901 -0.0729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69201 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69202 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69203 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69204 1 2 3 0
69205 2 3 1 0
69206 3 4 2 0
69207 4 5 1 0
69208 5 6 2 0
69209 6 7 1 0
69210 7 8 2 0
69211 8 9 1 0
69212 9 10 2 0
69213 9 11 2 0
69214 9 12 1 0
69215 12 13 1 0
69216 13 14 1 0
69217 14 15 1 0
69218 15 16 1 0
69219 16 17 2 0
69220 16 18 2 0
69221 16 19 1 0
69222 8 3 1 0
69223 M END
69224 $$$$
69225
69226 RDKit 2D
69227
69228 19 19 0 0 0 0 0 0 0 0999 V2000
69229 -0.8959 -3.0701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69230 -1.9558 -2.0086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69231 -3.0156 -0.9471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69232 -4.4648 -1.3343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69233 -5.5247 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69234 -5.1353 1.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69235 -3.6862 1.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69236 -2.6263 0.5015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69237 -1.1771 0.8886 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69238 -1.5643 2.3378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69239 -0.7900 -0.5606 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69240 0.2721 1.2757 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69241 1.3319 0.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69242 2.7811 0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69243 3.8410 -0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69244 5.2901 -0.0729 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69245 5.6773 -1.5221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69246 4.9030 1.3763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69247 6.7393 0.3142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69248 1 2 3 0
69249 2 3 1 0
69250 3 4 2 0
69251 4 5 1 0
69252 5 6 2 0
69253 6 7 1 0
69254 7 8 2 0
69255 8 9 1 0
69256 9 10 2 0
69257 9 11 2 0
69258 9 12 1 0
69259 12 13 1 0
69260 13 14 1 0
69261 14 15 1 0
69262 15 16 1 0
69263 16 17 2 0
69264 16 18 2 0
69265 16 19 1 0
69266 8 3 1 0
69267 M END
69268 $$$$
69269
69270 RDKit 2D
69271
69272 18 18 0 0 0 0 0 0 0 0999 V2000
69273 -0.1520 -2.9447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69274 -1.2772 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69275 -2.4024 -0.9608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69276 -3.8240 -1.4392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69277 -4.9492 -0.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69278 -4.6527 1.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69279 -3.2311 1.5016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69280 -2.1059 0.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69281 -0.6842 0.9881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69282 -1.1627 2.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69283 -0.2058 -0.4336 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69284 0.7374 1.4665 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69285 1.8626 0.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69286 3.2842 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69287 4.4094 -0.0390 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69288 5.4014 1.0862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69289 3.4175 -1.1641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69290 5.5346 -1.0309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69291 1 2 3 0
69292 2 3 1 0
69293 3 4 2 0
69294 4 5 1 0
69295 5 6 2 0
69296 6 7 1 0
69297 7 8 2 0
69298 8 9 1 0
69299 9 10 2 0
69300 9 11 2 0
69301 9 12 1 0
69302 12 13 1 0
69303 13 14 1 0
69304 14 15 1 0
69305 15 16 2 0
69306 15 17 2 0
69307 15 18 1 0
69308 8 3 1 0
69309 M END
69310 $$$$
69311
69312 RDKit 2D
69313
69314 17 17 0 0 0 0 0 0 0 0999 V2000
69315 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69316 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69317 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69318 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69319 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69320 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69321 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69322 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69323 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69324 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69325 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69326 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69327 2.3068 -0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69328 3.7872 0.0770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69329 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69330 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69331 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69332 1 2 3 0
69333 2 3 1 0
69334 3 4 2 0
69335 4 5 1 0
69336 5 6 2 0
69337 6 7 1 0
69338 7 8 2 0
69339 8 9 1 0
69340 9 10 2 0
69341 9 11 2 0
69342 9 12 1 0
69343 12 13 1 0
69344 13 14 1 0
69345 14 15 2 0
69346 14 16 2 0
69347 14 17 1 0
69348 8 3 1 0
69349 M END
69350 $$$$
69351
69352 RDKit 2D
69353
69354 16 16 0 0 0 0 0 0 0 0999 V2000
69355 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69356 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69357 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69358 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69359 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69360 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69361 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69362 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69363 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69364 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69365 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69366 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69367 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69368 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69369 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69370 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69371 1 2 1 0
69372 2 3 1 0
69373 3 4 2 0
69374 3 5 1 0
69375 5 6 1 0
69376 6 7 2 0
69377 6 8 2 0
69378 6 9 1 0
69379 9 10 2 0
69380 10 11 1 0
69381 11 12 2 0
69382 12 13 1 0
69383 13 14 2 0
69384 14 15 1 0
69385 15 16 3 0
69386 14 9 1 0
69387 M END
69388 $$$$
69389
69390 RDKit 2D
69391
69392 16 16 0 0 0 0 0 0 0 0999 V2000
69393 3.7255 1.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69394 2.5306 0.6975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69395 2.7185 -0.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69396 4.1013 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69397 1.5237 -1.6975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69398 0.1409 -1.1161 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69399 -0.4405 -2.4989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69400 0.7223 0.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69401 -1.2418 -0.5348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69402 -2.4367 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69403 -3.8194 -0.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69404 -4.0073 0.6280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69405 -2.8125 1.5348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69406 -1.4297 0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69407 -0.2349 1.8602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69408 0.9600 2.7670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69409 1 2 1 0
69410 2 3 1 0
69411 3 4 1 0
69412 3 5 2 3
69413 5 6 1 0
69414 6 7 2 0
69415 6 8 2 0
69416 6 9 1 0
69417 9 10 2 0
69418 10 11 1 0
69419 11 12 2 0
69420 12 13 1 0
69421 13 14 2 0
69422 14 15 1 0
69423 15 16 3 0
69424 14 9 1 0
69425 M END
69426 $$$$
69427
69428 RDKit 2D
69429
69430 15 15 0 0 0 0 0 0 0 0999 V2000
69431 5.7727 -0.3254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69432 4.2922 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69433 2.8117 0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69434 1.8627 -1.0051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69435 0.3822 -0.7641 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69436 0.1412 -2.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69437 0.6232 0.7164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69438 -1.0983 -0.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69439 -2.0473 -1.6849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69440 -3.5278 -1.4439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69441 -4.0593 -0.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69442 -3.1104 1.1204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69443 -1.6299 0.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69444 -0.6809 2.0412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69445 0.2680 3.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69446 1 2 3 0
69447 2 3 1 0
69448 3 4 1 0
69449 4 5 1 0
69450 5 6 2 0
69451 5 7 2 0
69452 5 8 1 0
69453 8 9 2 0
69454 9 10 1 0
69455 10 11 2 0
69456 11 12 1 0
69457 12 13 2 0
69458 13 14 1 0
69459 14 15 3 0
69460 13 8 1 0
69461 M END
69462 $$$$
69463
69464 RDKit 2D
69465
69466 13 13 0 0 0 0 0 0 0 0999 V2000
69467 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69468 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69469 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69470 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69471 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69472 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69473 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69474 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69475 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69476 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69477 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69478 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69479 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69480 1 2 3 0
69481 2 3 1 0
69482 3 4 2 0
69483 4 5 1 0
69484 5 6 2 0
69485 6 7 1 0
69486 7 8 2 0
69487 8 9 1 0
69488 9 10 2 0
69489 9 11 2 0
69490 9 12 1 0
69491 12 13 1 0
69492 8 3 1 0
69493 M END
69494 $$$$
69495
69496 RDKit 2D
69497
69498 13 13 0 0 0 0 0 0 0 0999 V2000
69499 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69500 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69501 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69502 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69503 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69504 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69505 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69506 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69507 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69508 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69509 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69510 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69511 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69512 1 2 3 0
69513 2 3 1 0
69514 3 4 2 0
69515 4 5 1 0
69516 5 6 2 0
69517 6 7 1 0
69518 7 8 2 0
69519 8 9 1 0
69520 9 10 2 0
69521 9 11 2 0
69522 9 12 1 0
69523 12 13 1 0
69524 8 3 1 0
69525 M END
69526 $$$$
69527
69528 RDKit 2D
69529
69530 13 13 0 0 0 0 0 0 0 0999 V2000
69531 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69532 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69533 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69534 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69535 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69536 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69537 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69538 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69539 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69540 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69541 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69542 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69543 3.5775 0.2754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69544 1 2 3 0
69545 2 3 1 0
69546 3 4 2 0
69547 4 5 1 0
69548 5 6 2 0
69549 6 7 1 0
69550 7 8 2 0
69551 8 9 1 0
69552 9 10 2 0
69553 9 11 2 0
69554 9 12 1 0
69555 12 13 1 0
69556 8 3 1 0
69557 M END
69558 $$$$
69559
69560 RDKit 2D
69561
69562 13 13 0 0 0 0 0 0 0 0999 V2000
69563 1.3892 -3.0354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69564 0.3167 -1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69565 -0.7558 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69566 -2.2002 -1.3425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69567 -3.2728 -0.2939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69568 -2.9009 1.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69569 -1.4564 1.5638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69570 -0.3839 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69571 1.0605 0.9196 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69572 0.6560 2.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69573 1.4650 -0.5248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69574 2.5050 1.3241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69575 3.5775 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69576 1 2 3 0
69577 2 3 1 0
69578 3 4 2 0
69579 4 5 1 0
69580 5 6 2 0
69581 6 7 1 0
69582 7 8 2 0
69583 8 9 1 0
69584 9 10 2 0
69585 9 11 2 0
69586 9 12 1 0
69587 12 13 1 0
69588 8 3 1 0
69589 M END
69590 $$$$
69591
69592 RDKit 2D
69593
69594 17 17 0 0 0 0 0 0 0 0999 V2000
69595 -0.2348 -3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69596 -1.1845 -2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69597 -2.1342 -0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69598 -3.6146 -1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69599 -4.5643 0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69600 -4.0337 1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69601 -2.5533 1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69602 -1.6036 0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69603 -0.1233 0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69604 -0.3652 2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69605 0.1187 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69606 1.3571 0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69607 2.3068 -0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69608 3.7872 0.0770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69609 3.5452 1.5574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69610 4.0291 -1.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69611 5.2675 0.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69612 1 2 3 0
69613 2 3 1 0
69614 3 4 2 0
69615 4 5 1 0
69616 5 6 2 0
69617 6 7 1 0
69618 7 8 2 0
69619 8 9 1 0
69620 9 10 2 0
69621 9 11 2 0
69622 9 12 1 0
69623 12 13 1 0
69624 13 14 1 0
69625 14 15 2 0
69626 14 16 2 0
69627 14 17 1 0
69628 8 3 1 0
69629 M END
69630 $$$$
69631
69632 RDKit 2D
69633
69634 21 21 0 0 0 0 0 0 0 0999 V2000
69635 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69636 5.4198 -0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69637 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69638 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69639 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69640 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69641 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69642 -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69643 -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69644 -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69645 -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69646 -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69647 -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69648 -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69649 -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69650 -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69651 -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69652 -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69653 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69654 -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69655 2.1901 1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69656 1 2 1 0
69657 2 3 2 0
69658 2 4 1 0
69659 4 5 1 0
69660 5 6 1 0
69661 6 7 1 0
69662 7 8 1 0
69663 8 9 2 0
69664 8 10 2 0
69665 8 11 1 0
69666 11 12 2 0
69667 12 13 1 0
69668 13 14 2 0
69669 14 15 1 0
69670 15 16 2 0
69671 16 17 1 0
69672 17 18 3 0
69673 6 19 1 0
69674 19 20 2 0
69675 19 21 1 0
69676 16 11 1 0
69677 M END
69678 $$$$
69679
69680 RDKit 2D
69681
69682 21 21 0 0 0 0 0 0 0 0999 V2000
69683 6.5065 0.7262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69684 5.4198 -0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69685 5.7720 -1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69686 3.9810 0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69687 2.8944 -0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69688 1.4556 -0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69689 0.3689 -1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69690 -1.0699 -1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69691 -1.4940 -2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69692 -0.6458 0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69693 -2.5087 -0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69694 -3.5954 -1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69695 -5.0342 -1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69696 -5.3863 0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69697 -4.2996 1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69698 -2.8608 0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69699 -1.7741 1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69700 -0.6875 2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69701 1.1034 0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69702 -0.3354 1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69703 2.1901 1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69704 1 2 1 0
69705 2 3 2 0
69706 2 4 1 0
69707 4 5 1 0
69708 6 5 1 6
69709 6 7 1 0
69710 7 8 1 0
69711 8 9 2 0
69712 8 10 2 0
69713 8 11 1 0
69714 11 12 2 0
69715 12 13 1 0
69716 13 14 2 0
69717 14 15 1 0
69718 15 16 2 0
69719 16 17 1 0
69720 17 18 3 0
69721 6 19 1 0
69722 19 20 2 0
69723 19 21 1 0
69724 16 11 1 0
69725 M END
69726 $$$$
69727
69728 RDKit 2D
69729
69730 18 18 0 0 0 0 0 0 0 0999 V2000
69731 3.9606 1.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69732 3.6836 -0.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69733 3.4066 -1.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69734 5.1578 -0.5286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69735 2.2094 0.0255 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69736 1.7122 1.4406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69737 1.2324 -1.1127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69738 -0.2418 -0.8357 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69739 -0.5188 -2.3099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69740 0.0352 0.6385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69741 -1.7160 -0.5587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69742 -2.6930 -1.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69743 -4.1672 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69744 -4.6644 -0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69745 -3.6874 1.1335 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69746 -2.2132 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69747 -1.2362 1.9947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69748 -0.2593 3.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69749 1 2 1 0
69750 2 3 1 0
69751 2 4 1 0
69752 2 5 1 0
69753 5 6 2 0
69754 5 7 1 0
69755 7 8 1 0
69756 8 9 2 0
69757 8 10 2 0
69758 8 11 1 0
69759 11 12 2 0
69760 12 13 1 0
69761 13 14 2 0
69762 14 15 1 0
69763 15 16 2 0
69764 16 17 1 0
69765 17 18 3 0
69766 16 11 1 0
69767 M END
69768 $$$$
69769
69770 RDKit 2D
69771
69772 21 22 0 0 0 0 0 0 0 0999 V2000
69773 -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69774 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69775 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69776 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69777 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69778 -1.1073 0.2443 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69779 -0.5131 1.6216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69780 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69781 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69782 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69783 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69784 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69785 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69786 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69787 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69788 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69789 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69790 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69791 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69792 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69793 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69794 1 2 1 0
69795 2 3 2 0
69796 3 4 1 0
69797 4 5 2 0
69798 5 6 1 0
69799 6 7 2 0
69800 6 8 1 0
69801 8 9 1 0
69802 9 10 2 0
69803 9 11 2 0
69804 9 12 1 0
69805 12 13 2 0
69806 13 14 1 0
69807 14 15 2 0
69808 15 16 1 0
69809 16 17 2 0
69810 17 18 1 0
69811 18 19 3 0
69812 5 20 1 0
69813 20 21 2 0
69814 21 2 1 0
69815 17 12 1 0
69816 M END
69817 $$$$
69818
69819 RDKit 2D
69820
69821 17 17 0 0 0 0 0 0 0 0999 V2000
69822 0.9518 -2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69823 -0.2628 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69824 -1.4775 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69825 -2.8470 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69826 -4.0616 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69827 -3.9067 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69828 -2.5372 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69829 -1.3225 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69830 0.0470 1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69831 -0.5648 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69832 0.6588 -0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69833 1.4166 1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69834 2.6312 0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69835 4.0008 1.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69836 2.4763 -0.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69837 1.1067 -1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69838 3.6909 -1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69839 1 2 3 0
69840 2 3 1 0
69841 3 4 2 0
69842 4 5 1 0
69843 5 6 2 0
69844 6 7 1 0
69845 7 8 2 0
69846 8 9 1 0
69847 9 10 2 0
69848 9 11 2 0
69849 9 12 1 0
69850 12 13 2 3
69851 13 14 1 0
69852 13 15 1 0
69853 15 16 2 0
69854 15 17 1 0
69855 8 3 1 0
69856 M END
69857 $$$$
69858
69859 RDKit 2D
69860
69861 17 17 0 0 0 0 0 0 0 0999 V2000
69862 0.9518 -2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69863 -0.2628 -1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69864 -1.4775 -0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69865 -2.8470 -1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69866 -4.0616 -0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69867 -3.9067 0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69868 -2.5372 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69869 -1.3225 0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69870 0.0470 1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69871 -0.5648 2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69872 0.6588 -0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69873 1.4166 1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69874 2.6312 0.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69875 4.0008 1.5362 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69876 2.4763 -0.5676 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69877 1.1067 -1.1794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69878 3.6909 -1.4478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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69880 2 3 1 0
69881 3 4 2 0
69882 4 5 1 0
69883 5 6 2 0
69884 6 7 1 0
69885 7 8 2 0
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69889 9 12 1 0
69890 12 13 1 0
69891 13 14 2 0
69892 13 15 1 0
69893 15 16 2 0
69894 15 17 1 0
69895 8 3 1 0
69896 M END
69897 $$$$
69898
69899 RDKit 2D
69900
69901 20 20 0 0 0 0 0 0 0 0999 V2000
69902 0.0658 -2.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69903 -1.1348 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69904 -2.3354 -0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69905 -3.7145 -1.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69906 -4.9151 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69907 -4.7366 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69908 -3.3576 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69909 -2.1570 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69910 -0.7780 1.1507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69911 -1.3681 2.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69912 -0.1878 -0.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69913 0.6011 1.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69914 1.8017 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69915 1.6232 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69916 2.8238 -1.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69917 4.2029 -0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69918 2.6454 -3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69919 3.1807 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69920 3.3591 2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69921 4.3813 0.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69922 1 2 3 0
69923 2 3 1 0
69924 3 4 2 0
69925 4 5 1 0
69926 5 6 2 0
69927 6 7 1 0
69928 7 8 2 0
69929 8 9 1 0
69930 9 10 2 0
69931 9 11 2 0
69932 9 12 1 0
69933 12 13 1 0
69934 13 14 1 0
69935 14 15 1 0
69936 15 16 2 0
69937 15 17 1 0
69938 13 18 1 0
69939 18 19 2 0
69940 18 20 1 0
69941 8 3 1 0
69942 M END
69943 $$$$
69944
69945 RDKit 2D
69946
69947 21 21 0 0 0 0 0 0 0 0999 V2000
69948 -0.6875 -2.8467 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69949 -1.7741 -1.8128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69950 -2.8608 -0.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69951 -4.2996 -1.2029 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69952 -5.3863 -0.1689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69953 -5.0342 1.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69954 -3.5954 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69955 -2.5087 0.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69956 -1.0699 1.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69957 -1.4940 2.5422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69958 -0.6458 -0.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69959 0.3689 1.5275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69960 1.4556 0.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69961 2.8944 0.9176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69962 3.9810 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69963 5.4198 0.3077 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
69964 5.7720 1.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69965 6.5065 -0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69966 1.1034 -0.9646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69967 -0.3354 -1.3887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69968 2.1901 -1.9985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
69969 1 2 3 0
69970 2 3 1 0
69971 3 4 2 0
69972 4 5 1 0
69973 5 6 2 0
69974 6 7 1 0
69975 7 8 2 0
69976 8 9 1 0
69977 9 10 2 0
69978 9 11 2 0
69979 9 12 1 0
69980 12 13 1 0
69981 13 14 1 0
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69983 15 16 1 0
69984 16 17 2 0
69985 16 18 1 0
69986 13 19 1 0
69987 19 20 2 0
69988 19 21 1 0
69989 8 3 1 0
69990 M END
69991 $$$$
69992
69993 RDKit 2D
69994
69995 17 17 0 0 0 0 0 0 0 0999 V2000
69996 0.1035 -2.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
69997 -1.0204 -1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69998 -2.1443 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
69999 -3.5665 -1.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70000 -4.6904 -0.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70001 -4.3920 1.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70002 -2.9697 1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70003 -1.8458 0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70004 -0.4235 0.9863 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70005 -0.9001 2.4086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70006 0.0530 -0.4359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70007 0.9987 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70008 2.1226 0.4694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70009 3.5449 0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70010 4.6687 -0.0474 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70011 4.3703 -1.5175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70012 6.0910 0.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70013 1 2 3 0
70014 2 3 1 0
70015 3 4 2 0
70016 4 5 1 0
70017 5 6 2 0
70018 6 7 1 0
70019 7 8 2 0
70020 8 9 1 0
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70023 9 12 1 0
70024 12 13 1 0
70025 13 14 1 0
70026 14 15 1 0
70027 15 16 2 0
70028 15 17 1 0
70029 8 3 1 0
70030 M END
70031 $$$$
70032
70033 RDKit 2D
70034
70035 20 20 0 0 0 0 0 0 0 0999 V2000
70036 0.0658 -2.7272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70037 -1.1348 -1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70038 -2.3354 -0.9288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70039 -3.7145 -1.5189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70040 -4.9151 -0.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70041 -4.7366 0.8696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70042 -3.3576 1.4598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70043 -2.1570 0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70044 -0.7780 1.1507 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70045 -1.3681 2.5297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70046 -0.1878 -0.2283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70047 0.6011 1.7409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70048 1.8017 0.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70049 1.6232 -0.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70050 2.8238 -1.5469 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70051 4.2029 -0.9567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70052 2.6454 -3.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70053 3.1807 1.4318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70054 3.3591 2.9212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70055 4.3813 0.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70056 1 2 3 0
70057 2 3 1 0
70058 3 4 2 0
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70060 5 6 2 0
70061 6 7 1 0
70062 7 8 2 0
70063 8 9 1 0
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70066 9 12 1 0
70067 12 13 1 0
70068 13 14 1 6
70069 14 15 1 0
70070 15 16 2 0
70071 15 17 1 0
70072 13 18 1 0
70073 18 19 2 0
70074 18 20 1 0
70075 8 3 1 0
70076 M END
70077 $$$$
70078
70079 RDKit 2D
70080
70081 20 20 0 0 0 0 0 0 0 0999 V2000
70082 0.8703 3.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70083 0.9482 1.7767 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70084 2.2845 1.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70085 3.5428 1.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70086 2.3624 -0.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70087 1.1041 -1.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70088 -0.2322 -0.5378 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70089 -0.9137 -1.8740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70090 0.4493 0.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70091 -1.5684 0.1437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70092 -1.6463 1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70093 -2.9826 2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70094 -4.2409 1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70095 -4.1630 0.0088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70096 -2.8268 -0.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70097 -2.7488 -2.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70098 -2.6709 -3.6687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70099 3.6986 -1.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70100 3.7765 -2.5823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70101 4.9570 -0.2679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70102 1 2 1 0
70103 2 3 1 0
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70105 3 5 1 0
70106 5 6 1 0
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70111 10 11 2 0
70112 11 12 1 0
70113 12 13 2 0
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70117 16 17 3 0
70118 5 18 1 0
70119 18 19 2 0
70120 18 20 1 0
70121 15 10 1 0
70122 M END
70123 $$$$
70124
70125 RDKit 2D
70126
70127 21 21 0 0 0 0 0 0 0 0999 V2000
70128 3.1138 3.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70129 2.0914 2.6163 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70130 2.5307 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70131 1.5082 0.0845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70132 1.9475 -1.3497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70133 2.3868 -2.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70134 0.5133 -1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70135 -0.5843 -0.7666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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70137 0.4382 0.3310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70138 -1.6818 0.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70139 -1.3451 1.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70140 -2.4427 2.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70141 -3.8769 2.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70142 -4.2136 0.8390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70143 -3.1161 -0.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70144 -3.4527 -1.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70145 -3.7894 -3.1069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70146 3.3817 -0.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70147 4.4793 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70148 3.7184 0.5513 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70149 1 2 1 0
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70166 5 19 1 0
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70168 19 21 1 0
70169 16 11 1 0
70170 M END
70171 $$$$
70172
70173 RDKit 2D
70174
70175 21 21 0 0 0 0 0 0 0 0999 V2000
70176 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70177 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70178 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70179 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70180 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70181 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70182 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70183 -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70184 -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70185 -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70186 -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70187 -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70188 -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70189 -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70190 -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70191 -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70192 -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70193 -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70194 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70195 -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70196 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70197 1 2 1 0
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70217 16 11 1 0
70218 M END
70219 $$$$
70220
70221 RDKit 2D
70222
70223 20 20 0 0 0 0 0 0 0 0999 V2000
70224 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70225 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70226 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70227 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70228 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70229 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70230 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70231 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70232 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70233 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70234 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70235 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70236 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70237 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70238 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70239 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70240 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70241 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70242 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70243 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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70260 5 18 1 0
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70262 18 20 1 0
70263 15 10 1 0
70264 M END
70265 $$$$
70266
70267 RDKit 2D
70268
70269 21 21 0 0 0 0 0 0 0 0999 V2000
70270 3.9528 3.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70271 2.6552 2.4694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70272 2.6581 0.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70273 1.3605 0.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70274 1.3634 -1.2831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70275 2.6639 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70276 3.9614 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70277 3.9586 0.2219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70278 5.2619 -2.0256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70279 0.0658 -2.0356 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70280 -1.2347 -1.2881 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70281 -1.9822 -2.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70282 -0.4872 0.0124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70283 -2.5352 -0.5406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70284 -3.8328 -1.2931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70285 -5.1333 -0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70286 -5.1361 0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70287 -3.8386 1.7069 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70288 -2.5381 0.9594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70289 -1.2405 1.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70290 0.0571 2.4644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70291 1 2 1 0
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70310 20 21 3 0
70311 19 14 1 0
70312 M END
70313 $$$$
70314
70315 RDKit 2D
70316
70317 19 19 0 0 0 0 0 0 0 0999 V2000
70318 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70319 5.6753 -0.6760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70320 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70321 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70322 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70323 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70324 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70325 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70326 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70327 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70328 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70329 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70330 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70331 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70332 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70333 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70334 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70335 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70336 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70337 1 2 1 0
70338 2 3 1 0
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70340 4 5 1 0
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70355 17 12 1 0
70356 M END
70357 $$$$
70358
70359 RDKit 2D
70360
70361 17 17 0 0 0 0 0 0 0 0999 V2000
70362 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70363 5.9283 -0.2901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70364 4.4995 0.1665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70365 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70366 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70367 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70368 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70369 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70370 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70371 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70372 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70373 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70374 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70375 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70376 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70377 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70378 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70379 1 2 1 0
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70391 13 14 1 0
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70393 15 16 1 0
70394 16 17 3 0
70395 15 10 1 0
70396 M END
70397 $$$$
70398
70399 RDKit 2D
70400
70401 21 21 0 0 0 0 0 0 0 0999 V2000
70402 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70403 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70404 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70405 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70406 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70407 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70408 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70409 -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70410 -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70411 -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70412 -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70413 -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70414 -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70415 -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70416 -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70417 -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70418 -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70419 -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70420 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70421 -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70422 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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70427 6 5 1 6
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70440 6 19 1 0
70441 19 20 2 0
70442 19 21 1 0
70443 16 11 1 0
70444 M END
70445 $$$$
70446
70447 RDKit 2D
70448
70449 20 20 0 0 0 0 0 0 0 0999 V2000
70450 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70451 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70452 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70453 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70454 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70455 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70456 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70457 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70458 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70459 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70460 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70461 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70462 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70463 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70464 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70465 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70466 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70467 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70468 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70469 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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70489 15 10 1 0
70490 M END
70491 $$$$
70492
70493 RDKit 2D
70494
70495 20 20 0 0 0 0 0 0 0 0999 V2000
70496 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70497 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70498 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70499 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70500 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70501 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70502 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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70504 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70505 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70506 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70507 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70508 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70509 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70510 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70511 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70512 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70513 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70514 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70515 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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70533 18 19 2 0
70534 18 20 1 0
70535 15 10 1 0
70536 M END
70537 $$$$
70538
70539 RDKit 2D
70540
70541 19 19 0 0 0 0 0 0 0 0999 V2000
70542 6.8231 0.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70543 5.6753 -0.6760 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70544 4.2651 -0.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70545 3.1172 -1.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70546 1.7070 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70547 1.4448 0.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70548 2.5927 1.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70549 0.5591 -1.5845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70550 -0.8510 -1.0732 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70551 -1.3623 -2.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70552 -0.3397 0.3369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70553 -2.2612 -0.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70554 -3.4091 -1.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70555 -4.8192 -1.0162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70556 -5.0815 0.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70557 -3.9336 1.4263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70558 -2.5234 0.9150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70559 -1.3756 1.8806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70560 -0.2277 2.8461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70561 1 2 1 0
70562 2 3 1 0
70563 3 4 1 0
70564 5 4 1 6
70565 5 6 1 0
70566 6 7 1 0
70567 5 8 1 0
70568 8 9 1 0
70569 9 10 2 0
70570 9 11 2 0
70571 9 12 1 0
70572 12 13 2 0
70573 13 14 1 0
70574 14 15 2 0
70575 15 16 1 0
70576 16 17 2 0
70577 17 18 1 0
70578 18 19 3 0
70579 17 12 1 0
70580 M END
70581 $$$$
70582
70583 RDKit 2D
70584
70585 21 21 0 0 0 0 0 0 0 0999 V2000
70586 7.8418 -0.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70587 6.4270 0.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70588 5.2881 -0.6813 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70589 3.8733 -0.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70590 2.7344 -1.1595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70591 1.3196 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70592 0.1807 -1.6376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70593 -1.2341 -1.1394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70594 -1.7323 -2.5543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70595 -0.7360 0.2754 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70596 -2.6490 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70597 -3.7879 -1.6175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70598 -5.2027 -1.1194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70599 -5.4788 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70600 -4.3399 1.3312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70601 -2.9251 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70602 -1.7862 1.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70603 -0.6474 2.7856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70604 1.0435 0.8131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70605 -0.3714 1.3112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70606 2.1824 1.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70607 1 2 1 0
70608 2 3 1 0
70609 3 4 1 0
70610 4 5 1 0
70611 6 5 1 1
70612 6 7 1 0
70613 7 8 1 0
70614 8 9 2 0
70615 8 10 2 0
70616 8 11 1 0
70617 11 12 2 0
70618 12 13 1 0
70619 13 14 2 0
70620 14 15 1 0
70621 15 16 2 0
70622 16 17 1 0
70623 17 18 3 0
70624 6 19 1 0
70625 19 20 2 0
70626 19 21 1 0
70627 16 11 1 0
70628 M END
70629 $$$$
70630
70631 RDKit 2D
70632
70633 20 20 0 0 0 0 0 0 0 0999 V2000
70634 6.8215 0.2193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70635 5.6733 -0.7459 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70636 4.2633 -0.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70637 3.1152 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70638 1.7051 -0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70639 0.5570 -1.6531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70640 -0.8530 -1.1415 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70641 -1.3647 -2.5515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70642 -0.3414 0.2686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70643 -2.2631 -0.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70644 -3.4112 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70645 -4.8212 -1.0834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70646 -5.0831 0.3936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70647 -3.9350 1.3589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70648 -2.5250 0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70649 -1.3768 1.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70650 -0.2287 2.7777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70651 1.4432 0.7891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70652 0.0332 1.3008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70653 2.5914 1.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70654 1 2 1 0
70655 2 3 1 0
70656 3 4 1 0
70657 5 4 1 1
70658 5 6 1 0
70659 6 7 1 0
70660 7 8 2 0
70661 7 9 2 0
70662 7 10 1 0
70663 10 11 2 0
70664 11 12 1 0
70665 12 13 2 0
70666 13 14 1 0
70667 14 15 2 0
70668 15 16 1 0
70669 16 17 3 0
70670 5 18 1 0
70671 18 19 2 0
70672 18 20 1 0
70673 15 10 1 0
70674 M END
70675 $$$$
70676
70677 RDKit 2D
70678
70679 17 17 0 0 0 0 0 0 0 0999 V2000
70680 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70681 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70682 4.4995 0.1665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70683 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70684 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70685 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70686 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70687 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70688 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70689 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70690 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70691 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70692 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70693 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70694 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70695 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70696 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70697 1 2 1 0
70698 2 3 1 0
70699 3 4 1 0
70700 4 5 1 0
70701 5 6 1 0
70702 6 7 1 0
70703 7 8 2 0
70704 7 9 2 0
70705 7 10 1 0
70706 10 11 2 0
70707 11 12 1 0
70708 12 13 2 0
70709 13 14 1 0
70710 14 15 2 0
70711 15 16 1 0
70712 16 17 3 0
70713 15 10 1 0
70714 M END
70715 $$$$
70716
70717 RDKit 2D
70718
70719 17 17 0 0 0 0 0 0 0 0999 V2000
70720 7.0382 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70721 5.9283 -0.2901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70722 4.4995 0.1665 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70723 3.3897 -0.8426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70724 1.9609 -0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70725 0.8510 -1.3951 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70726 -0.5778 -0.9384 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70727 -1.0344 -2.3673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70728 -0.1212 0.4904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70729 -2.0066 -0.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70730 -3.1165 -1.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70731 -4.5453 -1.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70732 -4.8642 0.4314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70733 -3.7544 1.4405 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70734 -2.3256 0.9839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70735 -1.2157 1.9929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70736 -0.1059 3.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70737 1 2 1 0
70738 2 3 1 0
70739 3 4 1 0
70740 4 5 1 0
70741 5 6 1 0
70742 6 7 1 0
70743 7 8 2 0
70744 7 9 2 0
70745 7 10 1 0
70746 10 11 2 0
70747 11 12 1 0
70748 12 13 2 0
70749 13 14 1 0
70750 14 15 2 0
70751 15 16 1 0
70752 16 17 3 0
70753 15 10 1 0
70754 M END
70755 $$$$
70756
70757 RDKit 2D
70758
70759 16 16 0 0 0 0 0 0 0 0999 V2000
70760 6.3728 0.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70761 4.9249 0.4328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70762 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70763 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70764 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70765 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70766 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70767 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70768 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70769 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70770 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70771 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70772 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70773 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70774 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70775 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70776 1 2 1 0
70777 2 3 1 0
70778 3 4 1 0
70779 4 5 1 0
70780 5 6 1 0
70781 6 7 2 0
70782 6 8 2 0
70783 6 9 1 0
70784 9 10 2 0
70785 10 11 1 0
70786 11 12 2 0
70787 12 13 1 0
70788 13 14 2 0
70789 14 15 1 0
70790 15 16 3 0
70791 14 9 1 0
70792 M END
70793 $$$$
70794
70795 RDKit 2D
70796
70797 21 21 0 0 0 0 0 0 0 0999 V2000
70798 4.8920 3.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70799 4.6010 2.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70800 3.1811 1.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70801 2.8901 0.2658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70802 1.4703 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70803 1.1792 -1.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70804 -0.2406 -2.1732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70805 -1.3695 -1.1854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70806 -2.3572 -2.3143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70807 -0.3817 -0.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70808 -2.4983 -0.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70809 -3.9182 -0.6814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70810 -5.0470 0.3064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70811 -4.7560 1.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70812 -3.3361 2.2616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70813 -2.2073 1.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70814 -0.7874 1.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70815 0.6324 2.2413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70816 2.3081 -2.6772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70817 2.0171 -4.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70818 3.7280 -2.1935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70819 1 2 2 0
70820 2 3 1 0
70821 3 4 1 0
70822 4 5 1 0
70823 6 5 1 1
70824 6 7 1 0
70825 7 8 1 0
70826 8 9 2 0
70827 8 10 2 0
70828 8 11 1 0
70829 11 12 2 0
70830 12 13 1 0
70831 13 14 2 0
70832 14 15 1 0
70833 15 16 2 0
70834 16 17 1 0
70835 17 18 3 0
70836 6 19 1 0
70837 19 20 2 0
70838 19 21 1 0
70839 16 11 1 0
70840 M END
70841 $$$$
70842
70843 RDKit 2D
70844
70845 19 19 0 0 0 0 0 0 0 0999 V2000
70846 2.7260 3.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70847 2.9707 1.7315 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70848 1.8114 0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70849 2.0562 -0.7002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70850 0.8969 -1.6521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70851 -0.5071 -1.1241 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70852 -1.0351 -2.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70853 0.0209 0.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70854 -1.9111 -0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70855 -3.0704 -1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70856 -4.4744 -1.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70857 -4.7191 0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70858 -3.5598 1.4118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70859 -2.1558 0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70860 -0.9965 1.8357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70861 0.1627 2.7876 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70862 3.4602 -1.2283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70863 3.7049 -2.7082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70864 4.6194 -0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70865 1 2 1 0
70866 2 3 1 0
70867 4 3 1 1
70868 4 5 1 0
70869 5 6 1 0
70870 6 7 2 0
70871 6 8 2 0
70872 6 9 1 0
70873 9 10 2 0
70874 10 11 1 0
70875 11 12 2 0
70876 12 13 1 0
70877 13 14 2 0
70878 14 15 1 0
70879 15 16 3 0
70880 4 17 1 0
70881 17 18 2 0
70882 17 19 1 0
70883 14 9 1 0
70884 M END
70885 $$$$
70886
70887 RDKit 2D
70888
70889 17 17 0 0 0 0 0 0 0 0999 V2000
70890 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70891 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70892 4.3802 -1.7261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70893 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70894 1.9432 1.4062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70895 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70896 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70897 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70898 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70899 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70900 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70901 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70902 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70903 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70904 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70905 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70906 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70907 1 2 1 0
70908 2 3 1 0
70909 2 4 1 0
70910 4 5 2 0
70911 4 6 1 0
70912 6 7 1 0
70913 7 8 2 0
70914 7 9 2 0
70915 7 10 1 0
70916 10 11 2 0
70917 11 12 1 0
70918 12 13 2 0
70919 13 14 1 0
70920 14 15 2 0
70921 15 16 1 0
70922 16 17 3 0
70923 15 10 1 0
70924 M END
70925 $$$$
70926
70927 RDKit 2D
70928
70929 17 17 0 0 0 0 0 0 0 0999 V2000
70930 4.0008 -1.5362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70931 2.6312 -0.9244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70932 1.4166 -1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70933 0.0470 -1.1927 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70934 -0.5648 -2.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70935 0.6588 0.1769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70936 -1.3225 -0.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70937 -2.5372 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70938 -3.9067 -0.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70939 -4.0616 0.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70940 -2.8470 1.5229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70941 -1.4775 0.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70942 -0.2628 1.7913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70943 0.9518 2.6714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70944 2.4763 0.5676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70945 3.6909 1.4478 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70946 1.1067 1.1794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70947 1 2 1 0
70948 2 3 1 0
70949 3 4 1 0
70950 4 5 2 0
70951 4 6 2 0
70952 4 7 1 0
70953 7 8 2 0
70954 8 9 1 0
70955 9 10 2 0
70956 10 11 1 0
70957 11 12 2 0
70958 12 13 1 0
70959 13 14 3 0
70960 2 15 1 0
70961 15 16 1 0
70962 15 17 2 0
70963 12 7 1 0
70964 M END
70965 $$$$
70966
70967 RDKit 2D
70968
70969 19 19 0 0 0 0 0 0 0 0999 V2000
70970 6.7243 1.0244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70971 5.6512 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70972 4.2070 0.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70973 3.1339 -0.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70974 3.5050 -2.1198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70975 1.6897 -0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70976 1.3186 1.1922 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70977 0.6165 -1.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70978 -0.8277 -0.9039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
70979 -1.2330 -2.3481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70980 -0.4224 0.5403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
70981 -2.2719 -0.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70982 -3.3450 -1.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70983 -4.7892 -1.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70984 -5.1603 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70985 -4.0872 1.3601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70986 -2.6430 0.9548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70987 -1.5698 2.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70988 -0.4967 3.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
70989 1 2 1 0
70990 2 3 1 0
70991 3 4 1 0
70992 4 5 2 0
70993 4 6 1 0
70994 6 7 2 0
70995 6 8 1 0
70996 8 9 1 0
70997 9 10 2 0
70998 9 11 2 0
70999 9 12 1 0
71000 12 13 2 0
71001 13 14 1 0
71002 14 15 2 0
71003 15 16 1 0
71004 16 17 2 0
71005 17 18 1 0
71006 18 19 3 0
71007 17 12 1 0
71008 M END
71009 $$$$
71010
71011 RDKit 2D
71012
71013 17 17 0 0 0 0 0 0 0 0999 V2000
71014 -0.0109 -3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71015 -0.9994 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71016 -1.9879 -0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71017 -3.4592 -1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71018 -4.4477 -0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71019 -3.9649 1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71020 -2.4936 1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71021 -1.5051 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71022 -0.0338 0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71023 -0.3257 2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71024 0.2582 -0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71025 1.4375 1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71026 2.4260 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71027 1.9432 -1.4062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71028 3.8973 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71029 4.8858 -0.8223 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71030 4.3802 1.7261 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71031 1 2 3 0
71032 2 3 1 0
71033 3 4 2 0
71034 4 5 1 0
71035 5 6 2 0
71036 6 7 1 0
71037 7 8 2 0
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71042 12 13 1 0
71043 13 14 2 0
71044 13 15 1 0
71045 15 16 1 0
71046 15 17 2 0
71047 8 3 1 0
71048 M END
71049 $$$$
71050
71051 RDKit 2D
71052
71053 17 17 0 0 0 0 0 0 0 0999 V2000
71054 5.9899 0.7822 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71055 4.8330 -0.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71056 3.6761 -1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71057 2.2708 -0.6029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71058 2.0224 0.8764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71059 1.1139 -1.5576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71060 -0.2914 -1.0331 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71061 -0.8159 -2.4384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71062 0.2331 0.3722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71063 -1.6967 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71064 -2.8536 -1.4634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71065 -4.2589 -0.9388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71066 -4.5073 0.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71067 -3.3504 1.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71068 -1.9451 0.9707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71069 -0.7882 1.9255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71070 0.3687 2.8802 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71071 1 2 3 0
71072 2 3 1 0
71073 3 4 1 0
71074 4 5 2 0
71075 4 6 1 0
71076 6 7 1 0
71077 7 8 2 0
71078 7 9 2 0
71079 7 10 1 0
71080 10 11 2 0
71081 11 12 1 0
71082 12 13 2 0
71083 13 14 1 0
71084 14 15 2 0
71085 15 16 1 0
71086 16 17 3 0
71087 15 10 1 0
71088 M END
71089 $$$$
71090
71091 RDKit 2D
71092
71093 15 15 0 0 0 0 0 0 0 0999 V2000
71094 4.4722 -0.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71095 3.0285 -0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71096 2.6590 1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71097 1.9542 -1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71098 0.5104 -0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71099 0.1035 -2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71100 0.9174 0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71101 -0.9333 -0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71102 -2.0076 -1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71103 -3.4513 -1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71104 -3.8208 0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71105 -2.7465 1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71106 -1.3028 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71107 -0.2285 1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71108 0.8458 3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71109 1 2 1 0
71110 2 3 2 0
71111 2 4 1 0
71112 4 5 1 0
71113 5 6 2 0
71114 5 7 2 0
71115 5 8 1 0
71116 8 9 2 0
71117 9 10 1 0
71118 10 11 2 0
71119 11 12 1 0
71120 12 13 2 0
71121 13 14 1 0
71122 14 15 3 0
71123 13 8 1 0
71124 M END
71125 $$$$
71126
71127 RDKit 2D
71128
71129 22 23 0 0 0 0 0 0 0 0999 V2000
71130 -6.8249 -1.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71131 -5.3249 -1.9897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71132 -4.5705 -0.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71133 -5.3162 0.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71134 -4.5618 1.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71135 -3.0618 1.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71136 -2.3162 0.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71137 -0.8162 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71138 -0.0618 1.8897 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71139 -0.0706 -0.7083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71140 1.4294 -0.7134 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71141 1.4345 0.7866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71142 1.4244 -2.2134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71143 2.9294 -0.7184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71144 3.6750 -2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71145 5.1750 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71146 5.9294 -0.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71147 5.1838 0.5730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71148 3.6838 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71149 2.9382 1.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71150 2.1925 3.1812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71151 -3.0706 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71152 1 2 1 0
71153 2 3 1 0
71154 3 4 2 0
71155 4 5 1 0
71156 5 6 2 0
71157 6 7 1 0
71158 7 8 1 0
71159 8 9 2 0
71160 8 10 1 0
71161 10 11 1 0
71162 11 12 2 0
71163 11 13 2 0
71164 11 14 1 0
71165 14 15 2 0
71166 15 16 1 0
71167 16 17 2 0
71168 17 18 1 0
71169 18 19 2 0
71170 19 20 1 0
71171 20 21 3 0
71172 7 22 2 0
71173 22 3 1 0
71174 19 14 1 0
71175 M END
71176 $$$$
71177
71178 RDKit 2D
71179
71180 22 23 0 0 0 0 0 0 0 0999 V2000
71181 5.5201 -2.6443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71182 5.9167 -1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71183 4.8621 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71184 3.4110 -0.5108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71185 2.3565 0.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71186 0.9054 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71187 0.5089 -1.2706 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71188 -0.1491 1.2427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71189 -1.6002 0.8628 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71190 -1.2203 -0.5883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71191 -1.9801 2.3139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71192 -3.0513 0.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71193 -4.1059 1.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71194 -5.5570 1.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71195 -5.9535 -0.2768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71196 -4.8990 -1.3436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71197 -3.4479 -0.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71198 -2.3933 -2.0304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71199 -1.3388 -3.0972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71200 2.7530 2.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71201 4.2041 2.3824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71202 5.2587 1.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71203 1 2 1 0
71204 2 3 1 0
71205 3 4 2 0
71206 4 5 1 0
71207 5 6 1 0
71208 6 7 2 0
71209 6 8 1 0
71210 8 9 1 0
71211 9 10 2 0
71212 9 11 2 0
71213 9 12 1 0
71214 12 13 2 0
71215 13 14 1 0
71216 14 15 2 0
71217 15 16 1 0
71218 16 17 2 0
71219 17 18 1 0
71220 18 19 3 0
71221 5 20 2 0
71222 20 21 1 0
71223 21 22 2 0
71224 22 3 1 0
71225 17 12 1 0
71226 M END
71227 $$$$
71228
71229 RDKit 2D
71230
71231 21 22 0 0 0 0 0 0 0 0999 V2000
71232 -7.0667 -0.4520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71233 -5.5769 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71234 -4.9827 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71235 -3.4928 1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71236 -2.5971 0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71237 -1.1073 0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71238 -0.5131 1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71239 -0.2116 -0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71240 1.2783 -0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71241 1.1042 0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71242 1.4524 -2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71243 2.7682 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71244 3.6638 -1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71245 5.1537 -1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71246 5.7479 -0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71247 4.8522 0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71248 3.3623 0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71249 2.4666 1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71250 1.5710 3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71251 -3.1913 -1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71252 -4.6812 -1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71253 1 2 1 0
71254 2 3 2 0
71255 3 4 1 0
71256 4 5 2 0
71257 5 6 1 0
71258 6 7 2 0
71259 6 8 1 0
71260 8 9 1 0
71261 9 10 2 0
71262 9 11 2 0
71263 9 12 1 0
71264 12 13 2 0
71265 13 14 1 0
71266 14 15 2 0
71267 15 16 1 0
71268 16 17 2 0
71269 17 18 1 0
71270 18 19 3 0
71271 5 20 1 0
71272 20 21 2 0
71273 21 2 1 0
71274 17 12 1 0
71275 M END
71276 $$$$
71277
71278 RDKit 2D
71279
71280 21 22 0 0 0 0 0 0 0 0999 V2000
71281 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71282 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71283 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71284 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71285 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71286 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71287 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71288 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71289 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71290 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71291 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71292 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71293 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71294 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71295 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71296 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71297 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71298 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71299 7.0667 0.4520 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
71300 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71301 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71302 1 2 3 0
71303 2 3 1 0
71304 3 4 2 0
71305 4 5 1 0
71306 5 6 2 0
71307 6 7 1 0
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71313 12 13 1 0
71314 13 14 2 0
71315 13 15 1 0
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71317 16 17 1 0
71318 17 18 2 0
71319 18 19 1 0
71320 18 20 1 0
71321 20 21 2 0
71322 8 3 1 0
71323 21 15 1 0
71324 M END
71325 $$$$
71326
71327 RDKit 2D
71328
71329 21 22 0 0 0 0 0 0 0 0999 V2000
71330 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71331 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71332 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71333 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71334 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71335 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71336 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71337 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71338 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71339 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71340 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71341 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71342 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71343 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71344 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71345 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71346 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71347 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71348 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71349 4.6812 1.4812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71350 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71351 1 2 3 0
71352 2 3 1 0
71353 3 4 2 0
71354 4 5 1 0
71355 5 6 2 0
71356 6 7 1 0
71357 7 8 2 0
71358 8 9 1 0
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71361 9 12 1 0
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71364 13 15 1 0
71365 15 16 2 0
71366 16 17 1 0
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71368 18 19 1 0
71369 18 20 1 0
71370 20 21 2 0
71371 8 3 1 0
71372 21 15 1 0
71373 M END
71374 $$$$
71375
71376 RDKit 2D
71377
71378 21 22 0 0 0 0 0 0 0 0999 V2000
71379 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71380 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71381 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71382 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71383 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71384 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71385 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71386 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71387 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71388 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71389 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71390 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71391 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71392 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71393 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71394 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71395 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71396 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71397 6.3123 0.1112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71398 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71399 2.3044 2.1573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71400 1 2 3 0
71401 2 3 1 0
71402 3 4 2 0
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71404 5 6 2 0
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71411 12 13 1 0
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71415 16 17 1 0
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71417 17 19 2 0
71418 16 20 1 0
71419 20 21 2 0
71420 8 3 1 0
71421 21 13 1 0
71422 M END
71423 $$$$
71424
71425 RDKit 2D
71426
71427 22 23 0 0 0 0 0 0 0 0999 V2000
71428 -7.6124 0.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71429 -6.6947 -0.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71430 -5.2083 -0.4084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71431 -4.6397 0.9796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71432 -3.1533 1.1812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71433 -2.2355 -0.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71434 -0.7491 0.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71435 -0.1805 1.5844 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71436 0.1687 -0.9901 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71437 1.6551 -0.7885 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71438 1.4535 0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71439 1.8567 -2.2749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71440 3.1415 -0.5869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71441 4.0592 -1.7734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71442 5.5456 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71443 6.1143 -0.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71444 5.1965 1.0027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71445 3.7101 0.8011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71446 2.7923 1.9876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71447 1.8745 3.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71448 -2.8041 -1.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71449 -4.2905 -1.5949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71450 1 2 1 0
71451 2 3 1 0
71452 3 4 2 0
71453 4 5 1 0
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71460 10 12 2 0
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71463 14 15 1 0
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71467 18 19 1 0
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71469 6 21 1 0
71470 21 22 2 0
71471 22 3 1 0
71472 18 13 1 0
71473 M END
71474 $$$$
71475
71476 RDKit 2D
71477
71478 20 21 0 0 0 0 0 0 0 0999 V2000
71479 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71480 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71481 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71482 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71483 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71484 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71485 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71486 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71487 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71488 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71489 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71490 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71491 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71492 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71493 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71494 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71495 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71496 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71497 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71498 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71499 1 2 3 0
71500 2 3 1 0
71501 3 4 2 0
71502 4 5 1 0
71503 5 6 2 0
71504 6 7 1 0
71505 7 8 2 0
71506 8 9 1 0
71507 9 10 2 0
71508 9 11 2 0
71509 9 12 1 0
71510 12 13 1 0
71511 13 14 2 0
71512 13 15 1 0
71513 15 16 2 0
71514 16 17 1 0
71515 17 18 2 0
71516 18 19 1 0
71517 19 20 2 0
71518 8 3 1 0
71519 20 15 1 0
71520 M END
71521 $$$$
71522
71523 RDKit 2D
71524
71525 20 21 0 0 0 0 0 0 0 0999 V2000
71526 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71527 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71528 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71529 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71530 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71531 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71532 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71533 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71534 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71535 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71536 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71537 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71538 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71539 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71540 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71541 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71542 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71543 5.9242 0.4017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71544 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71545 3.5214 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71546 1 2 3 0
71547 2 3 1 0
71548 3 4 2 0
71549 4 5 1 0
71550 5 6 2 0
71551 6 7 1 0
71552 7 8 2 0
71553 8 9 1 0
71554 9 10 2 0
71555 9 11 2 0
71556 9 12 1 0
71557 12 13 1 0
71558 13 14 2 0
71559 13 15 1 0
71560 15 16 2 0
71561 16 17 1 0
71562 17 18 2 0
71563 18 19 1 0
71564 19 20 2 0
71565 8 3 1 0
71566 20 15 1 0
71567 M END
71568 $$$$
71569
71570 RDKit 2D
71571
71572 21 22 0 0 0 0 0 0 0 0999 V2000
71573 -1.5710 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71574 -2.4666 -1.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71575 -3.3623 -0.7665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71576 -4.8522 -0.9406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71577 -5.7479 0.2626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71578 -5.1537 1.6399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71579 -3.6638 1.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71580 -2.7682 0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71581 -1.2783 0.7848 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71582 -1.4524 2.2747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71583 -1.1042 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71584 0.2116 0.9589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71585 1.1073 -0.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71586 0.5131 -1.6216 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71587 2.5971 -0.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71588 3.4928 -1.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71589 4.9827 -1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71590 5.5769 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71591 7.0667 0.4520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71592 4.6812 1.4812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71593 3.1913 1.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71594 1 2 3 0
71595 2 3 1 0
71596 3 4 2 0
71597 4 5 1 0
71598 5 6 2 0
71599 6 7 1 0
71600 7 8 2 0
71601 8 9 1 0
71602 9 10 2 0
71603 9 11 2 0
71604 9 12 1 0
71605 12 13 1 0
71606 13 14 2 0
71607 13 15 1 0
71608 15 16 2 0
71609 16 17 1 0
71610 17 18 2 0
71611 18 19 1 0
71612 18 20 1 0
71613 20 21 2 0
71614 8 3 1 0
71615 21 15 1 0
71616 M END
71617 $$$$
71618
71619 RDKit 2D
71620
71621 21 22 0 0 0 0 0 0 0 0999 V2000
71622 -0.0583 -2.4706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71623 -1.3943 -1.7885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71624 -2.7303 -1.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71625 -3.9889 -1.9224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71626 -5.3249 -1.2404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71627 -5.4022 0.2576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71628 -4.1435 1.0736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71629 -2.8076 0.3915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71630 -1.5489 1.2075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71631 -2.3649 2.4662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71632 -0.7330 -0.0512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71633 -0.2902 2.0234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71634 1.0457 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71635 1.1230 -0.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71636 2.4590 -0.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71637 3.7176 -0.0227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71638 5.0536 -0.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71639 5.1309 -2.2028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71640 6.3123 0.1112 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71641 3.6403 1.4753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71642 2.3044 2.1573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71643 1 2 3 0
71644 2 3 1 0
71645 3 4 2 0
71646 4 5 1 0
71647 5 6 2 0
71648 6 7 1 0
71649 7 8 2 0
71650 8 9 1 0
71651 9 10 2 0
71652 9 11 2 0
71653 9 12 1 0
71654 12 13 1 0
71655 13 14 2 0
71656 14 15 1 0
71657 15 16 2 0
71658 16 17 1 0
71659 17 18 1 0
71660 17 19 2 0
71661 16 20 1 0
71662 20 21 2 0
71663 8 3 1 0
71664 21 13 1 0
71665 M END
71666 $$$$
71667
71668 RDKit 2D
71669
71670 21 22 0 0 0 0 0 0 0 0999 V2000
71671 -3.7069 -2.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71672 -4.0265 -0.9878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71673 -5.4556 -0.5318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71674 -5.7752 0.9337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71675 -4.6658 1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71676 -3.2368 1.4873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71677 -2.9171 0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71678 -1.4881 -0.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71679 -1.1685 -1.8998 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71680 -0.3787 0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71681 1.0503 0.1194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71682 0.5943 -1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71683 1.5063 1.5484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71684 2.4793 -0.3366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71685 2.7989 -1.8021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71686 4.2279 -2.2581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71687 5.3373 -1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71688 5.0177 0.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71689 3.5887 0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71690 3.2691 2.1386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71691 2.9494 3.6041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71692 1 2 1 0
71693 2 3 2 0
71694 3 4 1 0
71695 4 5 2 0
71696 5 6 1 0
71697 6 7 2 0
71698 7 8 1 0
71699 8 9 2 0
71700 8 10 1 0
71701 10 11 1 0
71702 11 12 2 0
71703 11 13 2 0
71704 11 14 1 0
71705 14 15 2 0
71706 15 16 1 0
71707 16 17 2 0
71708 17 18 1 0
71709 18 19 2 0
71710 19 20 1 0
71711 20 21 3 0
71712 7 2 1 0
71713 19 14 1 0
71714 M END
71715 $$$$
71716
71717 RDKit 2D
71718
71719 20 21 0 0 0 0 0 0 0 0999 V2000
71720 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71721 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71722 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71723 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71724 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71725 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71726 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71727 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71728 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71729 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71730 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71731 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71732 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71733 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71734 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71735 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71736 5.3536 -0.9856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71737 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71738 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71739 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71740 1 2 3 0
71741 2 3 1 0
71742 3 4 2 0
71743 4 5 1 0
71744 5 6 2 0
71745 6 7 1 0
71746 7 8 2 0
71747 8 9 1 0
71748 9 10 2 0
71749 9 11 2 0
71750 9 12 1 0
71751 12 13 1 0
71752 13 14 2 0
71753 13 15 1 0
71754 15 16 2 0
71755 16 17 1 0
71756 17 18 2 0
71757 18 19 1 0
71758 19 20 2 0
71759 8 3 1 0
71760 20 15 1 0
71761 M END
71762 $$$$
71763
71764 RDKit 2D
71765
71766 20 21 0 0 0 0 0 0 0 0999 V2000
71767 -1.1637 -3.1707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71768 -2.0798 -1.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71769 -2.9959 -0.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71770 -4.4825 -0.9946 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71771 -5.3986 0.1931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71772 -4.8280 1.5804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71773 -3.3414 1.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71774 -2.4253 0.5921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71775 -0.9386 0.7915 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71776 -1.1381 2.2782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71777 -0.7391 -0.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71778 0.5481 0.9910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71779 1.4642 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71780 0.8936 -1.5840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71781 2.9508 0.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71782 3.8669 -1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71783 5.3536 -0.9856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71784 5.9242 0.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71785 5.0081 1.5894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71786 3.5214 1.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71787 1 2 3 0
71788 2 3 1 0
71789 3 4 2 0
71790 4 5 1 0
71791 5 6 2 0
71792 6 7 1 0
71793 7 8 2 0
71794 8 9 1 0
71795 9 10 2 0
71796 9 11 2 0
71797 9 12 1 0
71798 12 13 1 0
71799 13 14 2 0
71800 13 15 1 0
71801 15 16 2 0
71802 16 17 1 0
71803 17 18 2 0
71804 18 19 1 0
71805 19 20 2 0
71806 8 3 1 0
71807 20 15 1 0
71808 M END
71809 $$$$
71810
71811 RDKit 2D
71812
71813 15 15 0 0 0 0 0 0 0 0999 V2000
71814 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71815 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71816 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71817 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71818 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71819 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71820 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71821 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71822 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71823 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71824 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71825 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71826 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71827 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71828 2.6590 -1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71829 1 2 3 0
71830 2 3 1 0
71831 3 4 2 0
71832 4 5 1 0
71833 5 6 2 0
71834 6 7 1 0
71835 7 8 2 0
71836 8 9 1 0
71837 9 10 2 0
71838 9 11 2 0
71839 9 12 1 0
71840 12 13 1 0
71841 13 14 1 0
71842 13 15 2 0
71843 8 3 1 0
71844 M END
71845 $$$$
71846
71847 RDKit 2D
71848
71849 18 18 0 0 0 0 0 0 0 0999 V2000
71850 -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71851 -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71852 -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71853 -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71854 -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71855 -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71856 -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71857 -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71858 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71859 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71860 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71861 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71862 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71863 1.4878 -2.3896 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71864 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71865 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71866 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71867 1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71868 1 2 3 0
71869 2 3 1 0
71870 3 4 2 0
71871 4 5 1 0
71872 5 6 2 0
71873 6 7 1 0
71874 7 8 2 0
71875 8 9 1 0
71876 9 10 2 0
71877 9 11 2 0
71878 9 12 1 0
71879 12 13 1 0
71880 13 14 2 0
71881 13 15 1 0
71882 12 16 1 0
71883 16 17 1 0
71884 16 18 2 0
71885 8 3 1 0
71886 M END
71887 $$$$
71888
71889 RDKit 2D
71890
71891 18 18 0 0 0 0 0 0 0 0999 V2000
71892 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71893 -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71894 -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71895 -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71896 -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71897 -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71898 -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71899 -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71900 -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71901 -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71902 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71903 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71904 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71905 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71906 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71907 3.4202 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71908 3.4670 -2.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71909 4.6952 -0.0619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71910 1 2 3 0
71911 2 3 1 0
71912 3 4 2 0
71913 4 5 1 0
71914 5 6 2 0
71915 6 7 1 0
71916 7 8 2 0
71917 8 9 1 0
71918 9 10 2 0
71919 9 11 2 0
71920 9 12 1 0
71921 12 13 2 3
71922 13 14 1 0
71923 13 15 1 0
71924 15 16 1 0
71925 16 17 1 0
71926 16 18 2 0
71927 8 3 1 0
71928 M END
71929 $$$$
71930
71931 RDKit 2D
71932
71933 18 18 0 0 0 0 0 0 0 0999 V2000
71934 0.8702 -2.4324 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71935 -0.4516 -1.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71936 -1.7734 -1.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71937 -3.0484 -1.8043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71938 -4.3703 -1.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71939 -4.4171 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71940 -3.1420 1.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71941 -1.8202 0.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71942 -0.5452 1.2753 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71943 -1.3354 2.5503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71944 0.2449 0.0003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71945 0.7298 2.0654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71946 2.0516 1.3563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71947 3.3266 2.1465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71948 2.0984 -0.1429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71949 3.4202 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71950 3.4670 -2.3513 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71951 4.6952 -0.0619 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71952 1 2 3 0
71953 2 3 1 0
71954 3 4 2 0
71955 4 5 1 0
71956 5 6 2 0
71957 6 7 1 0
71958 7 8 2 0
71959 8 9 1 0
71960 9 10 2 0
71961 9 11 2 0
71962 9 12 1 0
71963 12 13 1 0
71964 13 14 2 0
71965 13 15 1 0
71966 15 16 1 0
71967 16 17 1 0
71968 16 18 2 0
71969 8 3 1 0
71970 M END
71971 $$$$
71972
71973 RDKit 2D
71974
71975 18 18 0 0 0 0 0 0 0 0999 V2000
71976 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71977 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71978 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71979 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71980 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71981 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71982 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71983 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71984 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71985 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71986 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
71987 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71988 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71989 1.7344 -0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
71990 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71991 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
71992 4.2867 -1.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71993 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
71994 1 2 3 0
71995 2 3 1 0
71996 3 4 2 0
71997 4 5 1 0
71998 5 6 2 0
71999 6 7 1 0
72000 7 8 2 0
72001 8 9 1 0
72002 9 10 2 0
72003 9 11 2 0
72004 9 12 1 0
72005 12 13 1 0
72006 13 14 2 0
72007 13 15 1 0
72008 15 16 1 0
72009 16 17 2 0
72010 16 18 1 0
72011 8 3 1 0
72012 M END
72013 $$$$
72014
72015 RDKit 2D
72016
72017 18 18 0 0 0 0 0 0 0 0999 V2000
72018 -3.8511 -1.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72019 -2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72020 -1.4878 -2.3896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72021 -1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72022 -2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72023 -4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72024 -1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72025 -0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72026 -0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72027 -0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72028 1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72029 1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72030 3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72031 4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72032 3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72033 2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72034 1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72035 0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72036 1 2 1 0
72037 2 3 2 0
72038 2 4 1 0
72039 4 5 1 0
72040 5 6 1 0
72041 5 7 2 0
72042 4 8 1 0
72043 8 9 2 0
72044 8 10 2 0
72045 8 11 1 0
72046 11 12 2 0
72047 12 13 1 0
72048 13 14 2 0
72049 14 15 1 0
72050 15 16 2 0
72051 16 17 1 0
72052 17 18 3 0
72053 16 11 1 0
72054 M END
72055 $$$$
72056
72057 RDKit 2D
72058
72059 18 18 0 0 0 0 0 0 0 0999 V2000
72060 5.9832 -0.5588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72061 4.5669 -0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72062 4.2867 1.4089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72063 3.4309 -1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72064 2.0146 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72065 1.7344 0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72066 0.8785 -1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72067 -0.5378 -1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72068 -1.0319 -2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72069 -0.0436 0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72070 -1.9540 -0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72071 -3.0901 -1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72072 -4.5064 -1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72073 -4.7866 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72074 -3.6505 1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72075 -2.2342 0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72076 -1.0982 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72077 0.0379 2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72078 1 2 1 0
72079 2 3 2 0
72080 2 4 1 0
72081 4 5 1 0
72082 5 6 2 0
72083 5 7 1 0
72084 7 8 1 0
72085 8 9 2 0
72086 8 10 2 0
72087 8 11 1 0
72088 11 12 2 0
72089 12 13 1 0
72090 13 14 2 0
72091 14 15 1 0
72092 15 16 2 0
72093 16 17 1 0
72094 17 18 3 0
72095 16 11 1 0
72096 M END
72097 $$$$
72098
72099 RDKit 2D
72100
72101 18 18 0 0 0 0 0 0 0 0999 V2000
72102 -0.8756 -3.4687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72103 -1.4986 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72104 -2.1217 -0.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72105 -3.6149 -0.5970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72106 -4.2379 0.7674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72107 -3.3677 1.9893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72108 -1.8745 1.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72109 -1.2515 0.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72110 0.2417 0.3394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72111 0.3844 1.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72112 0.0990 -1.1538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72113 1.7349 0.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72114 2.3579 -1.1678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72115 3.8511 -1.3105 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72116 1.4878 -2.3896 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72117 2.6051 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72118 4.0983 1.2758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72119 1.9820 2.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72120 1 2 3 0
72121 2 3 1 0
72122 3 4 2 0
72123 4 5 1 0
72124 5 6 2 0
72125 6 7 1 0
72126 7 8 2 0
72127 8 9 1 0
72128 9 10 2 0
72129 9 11 2 0
72130 9 12 1 0
72131 12 13 1 0
72132 13 14 1 0
72133 13 15 2 0
72134 12 16 1 0
72135 16 17 1 0
72136 16 18 2 0
72137 8 3 1 0
72138 M END
72139 $$$$
72140
72141 RDKit 2D
72142
72143 18 18 0 0 0 0 0 0 0 0999 V2000
72144 0.0379 -2.8913 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72145 -1.0982 -1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72146 -2.2342 -0.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72147 -3.6505 -1.4265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72148 -4.7866 -0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72149 -4.5064 1.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72150 -3.0901 1.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72151 -1.9540 0.5412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72152 -0.5378 1.0353 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72153 -1.0319 2.4516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72154 -0.0436 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72155 0.8785 1.5295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72156 2.0146 0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72157 1.7344 -0.9236 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72158 3.4309 1.0442 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72159 4.5669 0.0647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72160 5.9832 0.5588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72161 4.2867 -1.4089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72162 1 2 3 0
72163 2 3 1 0
72164 3 4 2 0
72165 4 5 1 0
72166 5 6 2 0
72167 6 7 1 0
72168 7 8 2 0
72169 8 9 1 0
72170 9 10 2 0
72171 9 11 2 0
72172 9 12 1 0
72173 12 13 1 0
72174 13 14 2 0
72175 13 15 1 0
72176 15 16 1 0
72177 16 17 1 0
72178 16 18 2 0
72179 8 3 1 0
72180 M END
72181 $$$$
72182
72183 RDKit 2D
72184
72185 18 18 0 0 0 0 0 0 0 0999 V2000
72186 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72187 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72188 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72189 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72190 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72191 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72192 1.4926 -2.9839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72193 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72194 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72195 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72196 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72197 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72198 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72199 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72200 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72201 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72202 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72203 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72204 1 2 1 0
72205 2 3 1 0
72206 3 4 1 0
72207 4 5 1 0
72208 5 6 1 0
72209 5 7 2 0
72210 4 8 1 0
72211 8 9 2 0
72212 8 10 2 0
72213 8 11 1 0
72214 11 12 2 0
72215 12 13 1 0
72216 13 14 2 0
72217 14 15 1 0
72218 15 16 2 0
72219 16 17 1 0
72220 17 18 3 0
72221 16 11 1 0
72222 M END
72223 $$$$
72224
72225 RDKit 2D
72226
72227 18 18 0 0 0 0 0 0 0 0999 V2000
72228 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72229 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72230 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72231 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72232 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72233 1.5605 1.0047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72234 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72235 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72236 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72237 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72238 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72239 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72240 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72241 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72242 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72243 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72244 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72245 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72246 1 2 1 0
72247 2 3 1 0
72248 3 4 1 0
72249 4 5 1 0
72250 5 6 2 0
72251 5 7 1 0
72252 7 8 1 0
72253 8 9 2 0
72254 8 10 2 0
72255 8 11 1 0
72256 11 12 2 0
72257 12 13 1 0
72258 13 14 2 0
72259 14 15 1 0
72260 15 16 2 0
72261 16 17 1 0
72262 17 18 3 0
72263 16 11 1 0
72264 M END
72265 $$$$
72266
72267 RDKit 2D
72268
72269 17 17 0 0 0 0 0 0 0 0999 V2000
72270 -3.8429 -1.6883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72271 -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72272 -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72273 -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72274 -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72275 -2.2267 2.5114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72276 -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72277 -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72278 -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72279 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72280 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72281 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72282 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72283 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72284 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72285 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72286 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72287 1 2 1 0
72288 2 3 1 0
72289 3 4 1 0
72290 4 5 1 0
72291 4 6 2 0
72292 3 7 1 0
72293 7 8 2 0
72294 7 9 2 0
72295 7 10 1 0
72296 10 11 2 0
72297 11 12 1 0
72298 12 13 2 0
72299 13 14 1 0
72300 14 15 2 0
72301 15 16 1 0
72302 16 17 3 0
72303 15 10 1 0
72304 M END
72305 $$$$
72306
72307 RDKit 2D
72308
72309 17 17 0 0 0 0 0 0 0 0999 V2000
72310 6.2517 -0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72311 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72312 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72313 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72314 1.9312 1.1089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72315 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72316 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72317 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72318 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72319 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72320 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72321 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72322 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72323 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72324 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72325 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72326 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72327 1 2 1 0
72328 2 3 1 0
72329 3 4 1 0
72330 4 5 2 0
72331 4 6 1 0
72332 6 7 1 0
72333 7 8 2 0
72334 7 9 2 0
72335 7 10 1 0
72336 10 11 2 0
72337 11 12 1 0
72338 12 13 2 0
72339 13 14 1 0
72340 14 15 2 0
72341 15 16 1 0
72342 16 17 3 0
72343 15 10 1 0
72344 M END
72345 $$$$
72346
72347 RDKit 2D
72348
72349 18 18 0 0 0 0 0 0 0 0999 V2000
72350 4.5780 2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72351 3.8066 0.8755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72352 2.3068 0.9003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72353 1.5355 -0.3862 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72354 2.2640 -1.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72355 3.7638 -1.7222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72356 1.4926 -2.9839 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72357 0.0357 -0.3615 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72358 0.0110 -1.8613 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72359 0.0605 1.1383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72360 -1.4641 -0.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72361 -2.2354 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72362 -3.7352 -1.5985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72363 -4.4637 -0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72364 -3.6924 0.9992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72365 -2.1926 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72366 -1.4212 2.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72367 -0.6499 3.5475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72368 1 2 2 0
72369 2 3 1 0
72370 3 4 1 0
72371 4 5 1 0
72372 5 6 1 0
72373 5 7 2 0
72374 4 8 1 0
72375 8 9 2 0
72376 8 10 2 0
72377 8 11 1 0
72378 11 12 2 0
72379 12 13 1 0
72380 13 14 2 0
72381 14 15 1 0
72382 15 16 2 0
72383 16 17 1 0
72384 17 18 3 0
72385 16 11 1 0
72386 M END
72387 $$$$
72388
72389 RDKit 2D
72390
72391 18 18 0 0 0 0 0 0 0 0999 V2000
72392 6.9530 0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72393 5.8335 -0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72394 4.4091 0.0639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72395 3.2896 -0.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72396 1.8652 -0.4640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72397 1.5605 1.0047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72398 0.7457 -1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72399 -0.6786 -0.9919 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72400 -1.1491 -2.4162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72401 -0.2082 0.4324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72402 -2.1030 -0.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72403 -3.2225 -1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72404 -4.6469 -1.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72405 -4.9516 0.4193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72406 -3.8321 1.4176 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72407 -2.4077 0.9472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72408 -1.2882 1.9455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72409 -0.1686 2.9438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72410 1 2 2 0
72411 2 3 1 0
72412 3 4 1 0
72413 4 5 1 0
72414 5 6 2 0
72415 5 7 1 0
72416 7 8 1 0
72417 8 9 2 0
72418 8 10 2 0
72419 8 11 1 0
72420 11 12 2 0
72421 12 13 1 0
72422 13 14 2 0
72423 14 15 1 0
72424 15 16 2 0
72425 16 17 1 0
72426 17 18 3 0
72427 16 11 1 0
72428 M END
72429 $$$$
72430
72431 RDKit 2D
72432
72433 16 16 0 0 0 0 0 0 0 0999 V2000
72434 -2.3648 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72435 -2.0216 -0.4398 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72436 -3.1146 0.5876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72437 -4.5508 0.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72438 -2.7714 2.0478 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72439 -0.5854 -0.0069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72440 -1.0183 1.4293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72441 -0.1525 -1.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72442 0.8507 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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72466 M END
72467 $$$$
72468
72469 RDKit 2D
72470
72471 16 16 0 0 0 0 0 0 0 0999 V2000
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72503 14 9 1 0
72504 M END
72505 $$$$
72506
72507 RDKit 2D
72508
72509 21 22 0 0 0 0 0 0 0 0999 V2000
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72553 M END
72554 $$$$
72555
72556 RDKit 2D
72557
72558 21 22 0 0 0 0 0 0 0 0999 V2000
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72602 M END
72603 $$$$
72604
72605 RDKit 2D
72606
72607 18 18 0 0 0 0 0 0 0 0999 V2000
72608 4.7258 1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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72644 M END
72645 $$$$
72646
72647 RDKit 2D
72648
72649 18 18 0 0 0 0 0 0 0 0999 V2000
72650 5.8846 0.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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72686 M END
72687 $$$$
72688
72689 RDKit 2D
72690
72691 16 16 0 0 0 0 0 0 0 0999 V2000
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72724 M END
72725 $$$$
72726
72727 RDKit 2D
72728
72729 16 16 0 0 0 0 0 0 0 0999 V2000
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72762 M END
72763 $$$$
72764
72765 RDKit 2D
72766
72767 16 16 0 0 0 0 0 0 0 0999 V2000
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72801 $$$$
72802
72803 RDKit 2D
72804
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72842 M END
72843 $$$$
72844
72845 RDKit 2D
72846
72847 18 18 0 0 0 0 0 0 0 0999 V2000
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72885 $$$$
72886
72887 RDKit 2D
72888
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72923 16 17 1 0
72924 17 18 3 0
72925 16 11 1 0
72926 M END
72927 $$$$
72928
72929 RDKit 2D
72930
72931 17 17 0 0 0 0 0 0 0 0999 V2000
72932 -1.8731 -2.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72933 -1.6448 -0.6395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72934 -2.8145 0.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72935 -2.5862 1.7820 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72936 -4.2126 -0.2441 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72937 -5.3823 0.6949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72938 -0.2467 -0.0959 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72939 -0.7903 1.3021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72940 0.2968 -1.4940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72941 1.1513 0.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72942 1.3796 1.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72943 2.7777 2.4737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72944 3.9474 1.5347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72945 3.7191 0.0522 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72946 2.3211 -0.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72947 2.0928 -1.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72948 1.8645 -3.4564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72949 1 2 1 0
72950 2 3 1 0
72951 3 4 2 0
72952 3 5 1 0
72953 5 6 1 0
72954 2 7 1 0
72955 7 8 2 0
72956 7 9 2 0
72957 7 10 1 0
72958 10 11 2 0
72959 11 12 1 0
72960 12 13 2 0
72961 13 14 1 0
72962 14 15 2 0
72963 15 16 1 0
72964 16 17 3 0
72965 15 10 1 0
72966 M END
72967 $$$$
72968
72969 RDKit 2D
72970
72971 17 17 0 0 0 0 0 0 0 0999 V2000
72972 5.0562 0.7073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72973 4.0315 -0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72974 2.5705 -0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72975 2.1342 1.3867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72976 1.5458 -1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72977 1.9821 -2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72978 0.0848 -0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
72979 -0.2549 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72980 0.4245 0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
72981 -1.3762 -0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72982 -2.4009 -1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72983 -3.8620 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72984 -4.2983 0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72985 -3.2736 1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72986 -1.8126 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72987 -0.7879 2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
72988 0.2368 3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
72989 1 2 1 0
72990 2 3 1 0
72991 3 4 2 0
72992 3 5 1 0
72993 5 6 1 0
72994 5 7 1 0
72995 7 8 2 0
72996 7 9 2 0
72997 7 10 1 0
72998 10 11 2 0
72999 11 12 1 0
73000 12 13 2 0
73001 13 14 1 0
73002 14 15 2 0
73003 15 16 1 0
73004 16 17 3 0
73005 15 10 1 0
73006 M END
73007 $$$$
73008
73009 RDKit 2D
73010
73011 17 17 0 0 0 0 0 0 0 0999 V2000
73012 6.1011 0.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73013 4.6318 0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73014 3.6360 -0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73015 4.1096 -1.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73016 2.1666 0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73017 1.1708 -1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73018 -0.2986 -0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73019 -0.6000 -2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73020 0.0029 0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73021 -1.7680 -0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73022 -2.7638 -1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73023 -4.2331 -1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73024 -4.7068 0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73025 -3.7110 1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73026 -2.2416 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73027 -1.2458 2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73028 -0.2501 3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73029 1 2 1 0
73030 2 3 1 0
73031 3 4 2 0
73032 3 5 1 0
73033 5 6 1 0
73034 6 7 1 0
73035 7 8 2 0
73036 7 9 2 0
73037 7 10 1 0
73038 10 11 2 0
73039 11 12 1 0
73040 12 13 2 0
73041 13 14 1 0
73042 14 15 2 0
73043 15 16 1 0
73044 16 17 3 0
73045 15 10 1 0
73046 M END
73047 $$$$
73048
73049 RDKit 2D
73050
73051 22 23 0 0 0 0 0 0 0 0999 V2000
73052 -0.8570 -3.3769 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73053 -1.7594 -2.1787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73054 -2.6619 -0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73055 -4.1507 -1.1630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73056 -5.0532 0.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73057 -4.4667 1.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73058 -2.9779 1.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73059 -2.0754 0.4001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73060 -0.5866 0.5825 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73061 -0.7690 2.0714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73062 -0.4041 -0.9064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73063 0.9023 0.7649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73064 1.4887 2.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73065 0.5863 3.3437 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73066 2.9776 2.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73067 3.5641 3.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73068 1.8047 -0.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73069 1.2183 -1.8139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73070 2.1207 -3.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73071 3.6096 -2.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73072 4.1960 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73073 3.2936 -0.2508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73074 1 2 3 0
73075 2 3 1 0
73076 3 4 2 0
73077 4 5 1 0
73078 5 6 2 0
73079 6 7 1 0
73080 7 8 2 0
73081 8 9 1 0
73082 9 10 2 0
73083 9 11 2 0
73084 9 12 1 0
73085 12 13 1 0
73086 13 14 2 0
73087 13 15 1 0
73088 15 16 1 0
73089 12 17 1 0
73090 17 18 2 0
73091 18 19 1 0
73092 19 20 2 0
73093 20 21 1 0
73094 21 22 2 0
73095 8 3 1 0
73096 22 17 1 0
73097 M END
73098 $$$$
73099
73100 RDKit 2D
73101
73102 22 23 0 0 0 0 0 0 0 0999 V2000
73103 -0.6039 -2.8907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73104 -1.8340 -2.0323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73105 -3.0641 -1.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73106 -4.4225 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73107 -5.6526 -0.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73108 -5.5242 0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73109 -4.1658 1.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73110 -2.9357 0.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73111 -1.5772 0.9567 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73112 -2.2133 2.3151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73113 -0.9412 -0.4018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73114 -0.2188 1.5927 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73115 -0.0904 3.0872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73116 1.0113 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73117 0.8829 -0.7602 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73118 2.3698 1.3704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73119 3.5998 0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73120 3.4715 -0.9825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73121 4.7016 -1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73122 6.0600 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73123 6.1884 0.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73124 4.9583 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73125 1 2 3 0
73126 2 3 1 0
73127 3 4 2 0
73128 4 5 1 0
73129 5 6 2 0
73130 6 7 1 0
73131 7 8 2 0
73132 8 9 1 0
73133 9 10 2 0
73134 9 11 2 0
73135 9 12 1 0
73136 12 13 1 0
73137 12 14 1 0
73138 14 15 2 0
73139 14 16 1 0
73140 16 17 1 0
73141 17 18 2 0
73142 18 19 1 0
73143 19 20 2 0
73144 20 21 1 0
73145 21 22 2 0
73146 8 3 1 0
73147 22 17 1 0
73148 M END
73149 $$$$
73150
73151 RDKit 2D
73152
73153 22 23 0 0 0 0 0 0 0 0999 V2000
73154 -1.9863 -3.1632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73155 -3.0001 -2.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73156 -4.0140 -0.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73157 -5.4783 -1.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73158 -6.4922 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73159 -6.0418 1.2587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73160 -4.5775 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73161 -3.5636 0.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73162 -2.0993 0.8038 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73163 -2.4246 2.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73164 -1.7740 -0.6605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73165 -0.6350 1.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73166 0.3789 0.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73167 1.8432 0.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73168 2.2936 1.7798 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73169 2.8571 -0.7565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73170 4.3214 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73171 5.3352 -1.5366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73172 6.7995 -1.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73173 7.2500 0.2195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73174 6.2361 1.3249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73175 4.7718 0.9996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73176 1 2 3 0
73177 2 3 1 0
73178 3 4 2 0
73179 4 5 1 0
73180 5 6 2 0
73181 6 7 1 0
73182 7 8 2 0
73183 8 9 1 0
73184 9 10 2 0
73185 9 11 2 0
73186 9 12 1 0
73187 12 13 1 0
73188 13 14 1 0
73189 14 15 2 0
73190 14 16 1 0
73191 16 17 1 0
73192 17 18 2 0
73193 18 19 1 0
73194 19 20 2 0
73195 20 21 1 0
73196 21 22 2 0
73197 8 3 1 0
73198 22 17 1 0
73199 M END
73200 $$$$
73201
73202 RDKit 2D
73203
73204 17 17 0 0 0 0 0 0 0 0999 V2000
73205 0.2368 -3.1615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73206 -0.7879 -2.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73207 -1.8126 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73208 -3.2736 -1.3103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73209 -4.2983 -0.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73210 -3.8620 1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73211 -2.4009 1.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73212 -1.3762 0.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73213 0.0848 0.8042 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73214 -0.2549 2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73215 0.4245 -0.6568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73216 1.5458 1.1439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73217 1.9821 2.5791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73218 2.5705 0.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73219 2.1342 -1.3867 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73220 4.0315 0.3882 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73221 5.0562 -0.7073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73222 1 2 3 0
73223 2 3 1 0
73224 3 4 2 0
73225 4 5 1 0
73226 5 6 2 0
73227 6 7 1 0
73228 7 8 2 0
73229 8 9 1 0
73230 9 10 2 0
73231 9 11 2 0
73232 9 12 1 0
73233 12 13 1 0
73234 12 14 1 0
73235 14 15 2 0
73236 14 16 1 0
73237 16 17 1 0
73238 8 3 1 0
73239 M END
73240 $$$$
73241
73242 RDKit 2D
73243
73244 17 17 0 0 0 0 0 0 0 0999 V2000
73245 -0.2501 -3.1715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73246 -1.2458 -2.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73247 -2.2416 -0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73248 -3.7110 -1.2294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73249 -4.7068 -0.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73250 -4.2331 1.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73251 -2.7638 1.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73252 -1.7680 0.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73253 -0.2986 0.7968 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73254 -0.6000 2.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73255 0.0029 -0.6726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73256 1.1708 1.0983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73257 2.1666 -0.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73258 3.6360 0.2779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73259 4.1096 1.7012 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73260 4.6318 -0.8439 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73261 6.1011 -0.5424 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73262 1 2 3 0
73263 2 3 1 0
73264 3 4 2 0
73265 4 5 1 0
73266 5 6 2 0
73267 6 7 1 0
73268 7 8 2 0
73269 8 9 1 0
73270 9 10 2 0
73271 9 11 2 0
73272 9 12 1 0
73273 12 13 1 0
73274 13 14 1 0
73275 14 15 2 0
73276 14 16 1 0
73277 16 17 1 0
73278 8 3 1 0
73279 M END
73280 $$$$
73281
73282 RDKit 2D
73283
73284 19 19 0 0 0 0 0 0 0 0999 V2000
73285 -3.3522 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73286 -1.8718 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73287 -0.9224 -2.4365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73288 -1.3407 0.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73289 -2.2900 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73290 -3.7705 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73291 -4.7198 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73292 -4.3015 -0.3553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73293 0.1398 0.3692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73294 -0.1017 1.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73295 0.3813 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73296 1.6202 0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73297 2.1513 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73298 3.6317 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73299 4.5811 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73300 4.0500 -0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73301 2.5695 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73302 2.0385 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73303 1.5074 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73304 1 2 1 0
73305 2 3 2 0
73306 2 4 1 0
73307 4 5 1 0
73308 5 6 1 0
73309 6 7 1 0
73310 6 8 2 0
73311 4 9 1 0
73312 9 10 2 0
73313 9 11 2 0
73314 9 12 1 0
73315 12 13 2 0
73316 13 14 1 0
73317 14 15 2 0
73318 15 16 1 0
73319 16 17 2 0
73320 17 18 1 0
73321 18 19 3 0
73322 17 12 1 0
73323 M END
73324 $$$$
73325
73326 RDKit 2D
73327
73328 19 19 0 0 0 0 0 0 0 0999 V2000
73329 -4.7198 2.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73330 -3.7705 1.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73331 -4.3015 -0.3553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73332 -2.2900 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73333 -1.3407 0.1277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73334 -1.8718 -1.2752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73335 -3.3522 -1.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73336 -0.9224 -2.4365 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73337 0.1398 0.3692 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73338 -0.1017 1.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73339 0.3813 -1.1113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73340 1.6202 0.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73341 2.1513 2.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73342 3.6317 2.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73343 4.5811 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73344 4.0500 -0.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73345 2.5695 -0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73346 2.0385 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73347 1.5074 -3.3564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73348 1 2 1 0
73349 2 3 2 0
73350 2 4 1 0
73351 4 5 1 0
73352 5 6 1 0
73353 6 7 1 0
73354 6 8 2 0
73355 5 9 1 0
73356 9 10 2 0
73357 9 11 2 0
73358 9 12 1 0
73359 12 13 2 0
73360 13 14 1 0
73361 14 15 2 0
73362 15 16 1 0
73363 16 17 2 0
73364 17 18 1 0
73365 18 19 3 0
73366 17 12 1 0
73367 M END
73368 $$$$
73369
73370 RDKit 2D
73371
73372 19 19 0 0 0 0 0 0 0 0999 V2000
73373 6.5842 1.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73374 5.5190 -0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73375 5.9010 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73376 4.0718 0.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73377 3.0065 -0.6777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73378 1.5593 -0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73379 1.1773 1.1673 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73380 0.4941 -1.3394 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73381 -0.9531 -0.9449 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73382 -1.3475 -2.3921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73383 -0.5586 0.5023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73384 -2.4003 -0.5505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73385 -3.4655 -1.6066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73386 -4.9127 -1.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73387 -5.2947 0.2384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73388 -4.2295 1.2945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73389 -2.7823 0.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73390 -1.7171 1.9562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73391 -0.6519 3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73392 1 2 1 0
73393 2 3 2 0
73394 2 4 1 0
73395 4 5 1 0
73396 5 6 1 0
73397 6 7 2 0
73398 6 8 1 0
73399 8 9 1 0
73400 9 10 2 0
73401 9 11 2 0
73402 9 12 1 0
73403 12 13 2 0
73404 13 14 1 0
73405 14 15 2 0
73406 15 16 1 0
73407 16 17 2 0
73408 17 18 1 0
73409 18 19 3 0
73410 17 12 1 0
73411 M END
73412 $$$$
73413
73414 RDKit 2D
73415
73416 22 23 0 0 0 0 0 0 0 0999 V2000
73417 -1.0956 -3.2476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73418 -1.9651 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73419 -2.8345 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73420 -4.3278 -0.9448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73421 -5.1972 0.2775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73422 -4.5734 1.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73423 -3.0801 1.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73424 -2.2107 0.5611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73425 -0.7174 0.7029 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73426 -0.8592 2.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73427 -0.5756 -0.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73428 0.7759 0.8447 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73429 1.3997 2.2089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73430 2.8930 2.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73431 3.5168 3.7148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73432 3.7624 1.1284 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73433 1.6453 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73434 1.0215 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73435 1.8910 -2.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73436 3.3842 -2.8222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73437 4.0081 -1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73438 3.1386 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73439 1 2 3 0
73440 2 3 1 0
73441 3 4 2 0
73442 4 5 1 0
73443 5 6 2 0
73444 6 7 1 0
73445 7 8 2 0
73446 8 9 1 0
73447 9 10 2 0
73448 9 11 2 0
73449 9 12 1 0
73450 12 13 1 0
73451 13 14 1 0
73452 14 15 1 0
73453 14 16 2 0
73454 12 17 1 0
73455 17 18 2 0
73456 18 19 1 0
73457 19 20 2 0
73458 20 21 1 0
73459 21 22 2 0
73460 8 3 1 0
73461 22 17 1 0
73462 M END
73463 $$$$
73464
73465 RDKit 2D
73466
73467 22 23 0 0 0 0 0 0 0 0999 V2000
73468 -2.5442 -3.3092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73469 -2.9972 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73470 -3.4502 -0.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73471 -4.9150 -0.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73472 -5.3680 1.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73473 -4.3561 2.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73474 -2.8912 2.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73475 -2.4382 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73476 -0.9734 0.3354 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73477 -0.6507 1.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73478 -1.2961 -1.1295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73479 0.4915 0.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73480 1.5034 1.1199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73481 2.9683 0.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73482 3.4213 -0.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73483 4.8861 -0.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73484 5.8980 0.1518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73485 5.4451 1.5818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73486 3.9802 1.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73487 0.9445 -1.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73488 2.4093 -1.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73489 -0.0674 -2.5246 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73490 1 2 3 0
73491 2 3 1 0
73492 3 4 2 0
73493 4 5 1 0
73494 5 6 2 0
73495 6 7 1 0
73496 7 8 2 0
73497 8 9 1 0
73498 9 10 2 0
73499 9 11 2 0
73500 9 12 1 0
73501 12 13 1 0
73502 13 14 1 0
73503 14 15 2 0
73504 15 16 1 0
73505 16 17 2 0
73506 17 18 1 0
73507 18 19 2 0
73508 12 20 1 0
73509 20 21 1 0
73510 20 22 2 0
73511 8 3 1 0
73512 19 14 1 0
73513 M END
73514 $$$$
73515
73516 RDKit 2D
73517
73518 22 23 0 0 0 0 0 0 0 0999 V2000
73519 -1.8430 -3.0403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73520 -2.8699 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73521 -3.8967 -0.8534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73522 -5.3571 -1.1959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73523 -6.3839 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73524 -5.9504 1.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73525 -4.4900 1.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73526 -3.4632 0.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73527 -2.0028 0.9251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73528 -2.3454 2.3855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73529 -1.6603 -0.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73530 -0.5425 1.2677 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73531 0.4844 0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73532 0.0508 -1.2617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73533 1.9447 0.5168 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73534 2.9716 -0.5766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73535 4.4319 -0.2341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73536 5.4588 -1.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73537 6.9191 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73538 7.3527 0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73539 6.3258 1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73540 4.8655 1.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73541 1 2 3 0
73542 2 3 1 0
73543 3 4 2 0
73544 4 5 1 0
73545 5 6 2 0
73546 6 7 1 0
73547 7 8 2 0
73548 8 9 1 0
73549 9 10 2 0
73550 9 11 2 0
73551 9 12 1 0
73552 12 13 1 0
73553 13 14 2 0
73554 13 15 1 0
73555 15 16 1 0
73556 16 17 1 0
73557 17 18 2 0
73558 18 19 1 0
73559 19 20 2 0
73560 20 21 1 0
73561 21 22 2 0
73562 8 3 1 0
73563 22 17 1 0
73564 M END
73565 $$$$
73566
73567 RDKit 2D
73568
73569 15 15 0 0 0 0 0 0 0 0999 V2000
73570 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73571 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73572 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73573 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73574 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73575 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73576 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73577 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73578 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73579 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73580 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73581 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73582 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73583 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73584 2.6590 -1.1401 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73585 1 2 3 0
73586 2 3 1 0
73587 3 4 2 0
73588 4 5 1 0
73589 5 6 2 0
73590 6 7 1 0
73591 7 8 2 0
73592 8 9 1 0
73593 9 10 2 0
73594 9 11 2 0
73595 9 12 1 0
73596 12 13 1 0
73597 13 14 1 0
73598 13 15 2 0
73599 8 3 1 0
73600 M ISO 1 13 14
73601 M END
73602 $$$$
73603
73604 RDKit 2D
73605
73606 15 15 0 0 0 0 0 0 0 0999 V2000
73607 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73608 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73609 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73610 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73611 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73612 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73613 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73614 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73615 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73616 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73617 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73618 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73619 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73620 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73621 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73622 1 2 3 0
73623 2 3 1 0
73624 3 4 2 0
73625 4 5 1 0
73626 5 6 2 0
73627 6 7 1 0
73628 7 8 2 0
73629 8 9 1 0
73630 9 10 2 0
73631 9 11 2 0
73632 9 12 1 0
73633 12 13 2 3
73634 13 14 1 0
73635 13 15 1 0
73636 8 3 1 0
73637 M END
73638 $$$$
73639
73640 RDKit 2D
73641
73642 15 15 0 0 0 0 0 0 0 0999 V2000
73643 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73644 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73645 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73646 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73647 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73648 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73649 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73650 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73651 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73652 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73653 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73654 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73655 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73656 2.6590 -1.1401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73657 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73658 1 2 3 0
73659 2 3 1 0
73660 3 4 2 0
73661 4 5 1 0
73662 5 6 2 0
73663 6 7 1 0
73664 7 8 2 0
73665 8 9 1 0
73666 9 10 2 0
73667 9 11 2 0
73668 9 12 1 0
73669 12 13 1 0
73670 13 14 2 0
73671 13 15 1 0
73672 8 3 1 0
73673 M END
73674 $$$$
73675
73676 RDKit 2D
73677
73678 20 20 0 0 0 0 0 0 0 0999 V2000
73679 -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73680 -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73681 -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73682 -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73683 -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73684 -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73685 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73686 -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73687 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73688 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73689 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73690 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73691 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73692 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73693 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73694 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73695 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73696 -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73697 -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73698 -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73699 1 2 1 0
73700 2 3 1 0
73701 2 4 1 0
73702 2 5 1 0
73703 5 6 1 0
73704 6 7 1 0
73705 7 8 2 0
73706 7 9 2 0
73707 7 10 1 0
73708 10 11 2 0
73709 11 12 1 0
73710 12 13 2 0
73711 13 14 1 0
73712 14 15 2 0
73713 15 16 1 0
73714 16 17 3 0
73715 5 18 1 0
73716 18 19 2 0
73717 18 20 1 0
73718 15 10 1 0
73719 M END
73720 $$$$
73721
73722 RDKit 2D
73723
73724 17 17 0 0 0 0 0 0 0 0999 V2000
73725 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73726 3.7872 -0.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73727 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73728 5.2675 -0.3190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73729 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73730 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73731 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73732 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73733 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73734 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73735 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73736 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73737 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73738 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73739 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73740 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73741 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73742 1 2 1 0
73743 2 3 1 0
73744 2 4 1 0
73745 2 5 1 0
73746 5 6 1 0
73747 6 7 1 0
73748 7 8 2 0
73749 7 9 2 0
73750 7 10 1 0
73751 10 11 2 0
73752 11 12 1 0
73753 12 13 2 0
73754 13 14 1 0
73755 14 15 2 0
73756 15 16 1 0
73757 16 17 3 0
73758 15 10 1 0
73759 M END
73760 $$$$
73761
73762 RDKit 2D
73763
73764 20 20 0 0 0 0 0 0 0 0999 V2000
73765 -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73766 -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73767 -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73768 -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73769 -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73770 -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73771 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73772 -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73773 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73774 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73775 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73776 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73777 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73778 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73779 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73780 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73781 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73782 -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73783 -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73784 -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73785 1 2 1 0
73786 2 3 1 0
73787 2 4 1 0
73788 2 5 1 0
73789 5 6 1 1
73790 6 7 1 0
73791 7 8 2 0
73792 7 9 2 0
73793 7 10 1 0
73794 10 11 2 0
73795 11 12 1 0
73796 12 13 2 0
73797 13 14 1 0
73798 14 15 2 0
73799 15 16 1 0
73800 16 17 3 0
73801 5 18 1 0
73802 18 19 2 0
73803 18 20 1 0
73804 15 10 1 0
73805 M END
73806 $$$$
73807
73808 RDKit 2D
73809
73810 20 20 0 0 0 0 0 0 0 0999 V2000
73811 -2.9923 -2.0414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73812 -3.5994 -0.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73813 -4.2065 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73814 -4.9711 -1.2768 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73815 -2.2278 -0.0626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73816 -1.0162 -0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73817 0.3555 -0.3399 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73818 -0.2516 1.0318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73819 0.9626 -1.7115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73820 1.7271 0.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73821 1.8872 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73822 3.2589 2.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73823 4.4704 1.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73824 4.3104 -0.0101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73825 2.9387 -0.6171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73826 2.7786 -2.1086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73827 2.6186 -3.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73828 -2.0677 1.4288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73829 -0.6960 2.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73830 -3.2793 2.3132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73831 1 2 1 0
73832 2 3 1 0
73833 2 4 1 0
73834 2 5 1 0
73835 5 6 1 6
73836 6 7 1 0
73837 7 8 2 0
73838 7 9 2 0
73839 7 10 1 0
73840 10 11 2 0
73841 11 12 1 0
73842 12 13 2 0
73843 13 14 1 0
73844 14 15 2 0
73845 15 16 1 0
73846 16 17 3 0
73847 5 18 1 0
73848 18 19 2 0
73849 18 20 1 0
73850 15 10 1 0
73851 M END
73852 $$$$
73853
73854 RDKit 2D
73855
73856 18 18 0 0 0 0 0 0 0 0999 V2000
73857 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73858 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73859 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73860 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73861 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73862 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73863 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73864 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73865 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73866 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73867 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73868 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73869 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73870 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73871 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73872 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73873 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73874 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73875 1 2 3 0
73876 2 3 1 0
73877 3 4 2 0
73878 4 5 1 0
73879 5 6 2 0
73880 6 7 1 0
73881 7 8 2 0
73882 8 9 1 0
73883 9 10 2 0
73884 9 11 2 0
73885 9 12 1 0
73886 12 13 1 0
73887 13 14 1 0
73888 14 15 1 0
73889 13 16 1 0
73890 16 17 2 0
73891 16 18 1 0
73892 8 3 1 0
73893 M END
73894 $$$$
73895
73896 RDKit 2D
73897
73898 18 18 0 0 0 0 0 0 0 0999 V2000
73899 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73900 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73901 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73902 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73903 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73904 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73905 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73906 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73907 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73908 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73909 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73910 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73911 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73912 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73913 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73914 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73915 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73916 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73917 1 2 3 0
73918 2 3 1 0
73919 3 4 2 0
73920 4 5 1 0
73921 5 6 2 0
73922 6 7 1 0
73923 7 8 2 0
73924 8 9 1 0
73925 9 10 2 0
73926 9 11 2 0
73927 9 12 1 0
73928 12 13 1 0
73929 13 14 1 0
73930 14 15 1 0
73931 13 16 1 0
73932 16 17 2 0
73933 16 18 1 0
73934 8 3 1 0
73935 M END
73936 $$$$
73937
73938 RDKit 2D
73939
73940 19 19 0 0 0 0 0 0 0 0999 V2000
73941 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73942 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73943 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73944 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73945 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73946 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73947 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73948 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73949 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73950 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73951 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73952 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73953 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73954 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73955 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73956 6.0411 0.6587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73957 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73958 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73959 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73960 1 2 3 0
73961 2 3 1 0
73962 3 4 2 0
73963 4 5 1 0
73964 5 6 2 0
73965 6 7 1 0
73966 7 8 2 0
73967 8 9 1 0
73968 9 10 2 0
73969 9 11 2 0
73970 9 12 1 0
73971 12 13 1 0
73972 13 14 1 0
73973 14 15 1 0
73974 15 16 1 0
73975 13 17 1 0
73976 17 18 2 0
73977 17 19 1 0
73978 8 3 1 0
73979 M END
73980 $$$$
73981
73982 RDKit 2D
73983
73984 19 19 0 0 0 0 0 0 0 0999 V2000
73985 -0.9355 -2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73986 -2.0856 -1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73987 -3.2357 -1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73988 -4.6446 -1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73989 -5.7948 -0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73990 -5.5359 0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73991 -4.1269 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73992 -2.9768 0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73993 -1.5678 0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
73994 -2.0823 2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73995 -1.0532 -0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
73996 -0.1588 1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
73997 0.9913 0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73998 2.4003 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
73999 3.5504 0.0592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74000 4.9594 0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74001 6.1095 -0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74002 7.5185 0.1253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74003 8.6686 -0.8376 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74004 1 2 3 0
74005 2 3 1 0
74006 3 4 2 0
74007 4 5 1 0
74008 5 6 2 0
74009 6 7 1 0
74010 7 8 2 0
74011 8 9 1 0
74012 9 10 2 0
74013 9 11 2 0
74014 9 12 1 0
74015 12 13 1 0
74016 13 14 1 0
74017 14 15 1 0
74018 15 16 1 0
74019 16 17 1 0
74020 17 18 1 0
74021 18 19 1 0
74022 8 3 1 0
74023 M END
74024 $$$$
74025
74026 RDKit 2D
74027
74028 16 16 0 0 0 0 0 0 0 0999 V2000
74029 0.1970 -3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74030 -0.8665 -2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74031 -1.9300 -0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74032 -3.3778 -1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74033 -4.4413 -0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74034 -4.0569 1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74035 -2.6090 1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74036 -1.5455 0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74037 -0.0977 0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74038 -0.4897 2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74039 0.2944 -0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74040 1.3502 1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74041 2.4136 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74042 3.8615 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74043 4.9249 -0.4328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74044 6.3728 -0.0408 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74045 1 2 3 0
74046 2 3 1 0
74047 3 4 2 0
74048 4 5 1 0
74049 5 6 2 0
74050 6 7 1 0
74051 7 8 2 0
74052 8 9 1 0
74053 9 10 2 0
74054 9 11 2 0
74055 9 12 1 0
74056 12 13 1 0
74057 13 14 1 0
74058 14 15 1 0
74059 15 16 1 0
74060 8 3 1 0
74061 M END
74062 $$$$
74063
74064 RDKit 2D
74065
74066 19 19 0 0 0 0 0 0 0 0999 V2000
74067 0.0954 -2.7907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74068 -1.0406 -1.8111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74069 -2.1765 -0.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74070 -3.5929 -1.3255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74071 -4.7288 -0.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74072 -4.4484 1.1277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74073 -3.0321 1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74074 -1.8961 0.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74075 -0.4798 1.1360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74076 -0.9738 2.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74077 0.0141 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74078 0.9365 1.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74079 2.0725 0.6504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74080 3.4888 1.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74081 4.6248 0.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74082 6.0411 0.6587 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74083 1.7921 -0.8232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74084 0.3758 -1.3171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74085 2.9280 -1.8028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74086 1 2 3 0
74087 2 3 1 0
74088 3 4 2 0
74089 4 5 1 0
74090 5 6 2 0
74091 6 7 1 0
74092 7 8 2 0
74093 8 9 1 0
74094 9 10 2 0
74095 9 11 2 0
74096 9 12 1 0
74097 12 13 1 0
74098 13 14 1 1
74099 14 15 1 0
74100 15 16 1 0
74101 13 17 1 0
74102 17 18 2 0
74103 17 19 1 0
74104 8 3 1 0
74105 M END
74106 $$$$
74107
74108 RDKit 2D
74109
74110 15 15 0 0 0 0 0 0 0 0999 V2000
74111 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74112 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74113 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74114 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74115 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74116 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74117 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74118 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74119 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74120 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74121 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74122 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74123 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74124 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74125 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74126 1 2 3 0
74127 2 3 1 0
74128 3 4 2 0
74129 4 5 1 0
74130 5 6 2 0
74131 6 7 1 0
74132 7 8 2 0
74133 8 9 1 0
74134 9 10 2 0
74135 9 11 2 0
74136 9 12 1 0
74137 12 13 1 0
74138 13 14 1 0
74139 14 15 1 0
74140 8 3 1 0
74141 M END
74142 $$$$
74143
74144 RDKit 2D
74145
74146 15 15 0 0 0 0 0 0 0 0999 V2000
74147 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74148 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74149 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74150 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74151 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74152 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74153 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74154 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74155 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74156 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74157 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74158 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74159 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74160 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74161 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74162 1 2 3 0
74163 2 3 1 0
74164 3 4 2 0
74165 4 5 1 0
74166 5 6 2 0
74167 6 7 1 0
74168 7 8 2 0
74169 8 9 1 0
74170 9 10 2 0
74171 9 11 2 0
74172 9 12 1 0
74173 12 13 1 0
74174 13 14 1 0
74175 14 15 1 0
74176 8 3 1 0
74177 M END
74178 $$$$
74179
74180 RDKit 2D
74181
74182 15 15 0 0 0 0 0 0 0 0999 V2000
74183 0.6107 -3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74184 -0.4489 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74185 -1.5085 -0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74186 -2.9578 -1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74187 -4.0174 -0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74188 -3.6278 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74189 -2.1785 1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74190 -1.1189 0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74191 0.3304 0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74192 -0.0564 2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74193 0.7172 -0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74194 1.7797 1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74195 2.8393 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74196 4.2886 0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74197 5.3482 -0.4549 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74198 1 2 3 0
74199 2 3 1 0
74200 3 4 2 0
74201 4 5 1 0
74202 5 6 2 0
74203 6 7 1 0
74204 7 8 2 0
74205 8 9 1 0
74206 9 10 2 0
74207 9 11 2 0
74208 9 12 1 0
74209 12 13 1 0
74210 13 14 1 0
74211 14 15 1 0
74212 8 3 1 0
74213 M END
74214 $$$$
74215
74216 RDKit 2D
74217
74218 19 19 0 0 0 0 0 0 0 0999 V2000
74219 5.8798 -0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74220 4.4319 0.3584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74221 3.3685 -0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74222 3.7529 -2.1494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74223 1.9206 -0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74224 1.5361 1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74225 2.5996 2.2003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74226 0.8572 -1.3654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74227 -0.5907 -0.9734 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74228 -0.9827 -2.4213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74229 -0.1987 0.4745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74230 -2.0386 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74231 -3.1020 -1.6393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74232 -4.5499 -1.2473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74233 -4.9343 0.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74234 -3.8709 1.2605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74235 -2.4230 0.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74236 -1.3596 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74237 -0.2962 2.9843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74238 1 2 1 0
74239 2 3 1 0
74240 3 4 2 0
74241 3 5 1 0
74242 5 6 1 1
74243 6 7 1 0
74244 5 8 1 0
74245 8 9 1 0
74246 9 10 2 0
74247 9 11 2 0
74248 9 12 1 0
74249 12 13 2 0
74250 13 14 1 0
74251 14 15 2 0
74252 15 16 1 0
74253 16 17 2 0
74254 17 18 1 0
74255 18 19 3 0
74256 17 12 1 0
74257 M END
74258 $$$$
74259
74260 RDKit 2D
74261
74262 18 18 0 0 0 0 0 0 0 0999 V2000
74263 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74264 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74265 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74266 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74267 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74268 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74269 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74270 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74271 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74272 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74273 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74274 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74275 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74276 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74277 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74278 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74279 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74280 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74281 1 2 3 0
74282 2 3 1 0
74283 3 4 2 0
74284 4 5 1 0
74285 5 6 2 0
74286 6 7 1 0
74287 7 8 2 0
74288 8 9 1 0
74289 9 10 2 0
74290 9 11 2 0
74291 9 12 1 0
74292 12 13 1 0
74293 13 14 1 6
74294 14 15 1 0
74295 13 16 1 0
74296 16 17 2 0
74297 16 18 1 0
74298 8 3 1 0
74299 M END
74300 $$$$
74301
74302 RDKit 2D
74303
74304 18 18 0 0 0 0 0 0 0 0999 V2000
74305 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74306 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74307 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74308 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74309 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74310 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74311 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74312 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74313 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74314 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74315 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74316 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74317 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74318 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74319 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74320 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74321 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74322 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74323 1 2 3 0
74324 2 3 1 0
74325 3 4 2 0
74326 4 5 1 0
74327 5 6 2 0
74328 6 7 1 0
74329 7 8 2 0
74330 8 9 1 0
74331 9 10 2 0
74332 9 11 2 0
74333 9 12 1 0
74334 12 13 1 0
74335 13 14 1 6
74336 14 15 1 0
74337 13 16 1 0
74338 16 17 2 0
74339 16 18 1 0
74340 8 3 1 0
74341 M END
74342 $$$$
74343
74344 RDKit 2D
74345
74346 18 18 0 0 0 0 0 0 0 0999 V2000
74347 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74348 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74349 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74350 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74351 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74352 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74353 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74354 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74355 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74356 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74357 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74358 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74359 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74360 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74361 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74362 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74363 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74364 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74365 1 2 3 0
74366 2 3 1 0
74367 3 4 2 0
74368 4 5 1 0
74369 5 6 2 0
74370 6 7 1 0
74371 7 8 2 0
74372 8 9 1 0
74373 9 10 2 0
74374 9 11 2 0
74375 9 12 1 0
74376 12 13 1 0
74377 13 14 1 6
74378 14 15 1 0
74379 13 16 1 0
74380 16 17 2 0
74381 16 18 1 0
74382 8 3 1 0
74383 M END
74384 $$$$
74385
74386 RDKit 2D
74387
74388 18 18 0 0 0 0 0 0 0 0999 V2000
74389 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74390 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74391 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74392 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74393 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74394 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74395 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74396 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74397 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74398 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74399 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74400 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74401 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74402 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74403 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74404 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74405 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74406 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74407 1 2 3 0
74408 2 3 1 0
74409 3 4 2 0
74410 4 5 1 0
74411 5 6 2 0
74412 6 7 1 0
74413 7 8 2 0
74414 8 9 1 0
74415 9 10 2 0
74416 9 11 2 0
74417 9 12 1 0
74418 12 13 1 0
74419 13 14 1 6
74420 14 15 1 0
74421 13 16 1 0
74422 16 17 2 0
74423 16 18 1 0
74424 8 3 1 0
74425 M END
74426 $$$$
74427
74428 RDKit 2D
74429
74430 18 18 0 0 0 0 0 0 0 0999 V2000
74431 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74432 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74433 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74434 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74435 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74436 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74437 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74438 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74439 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74440 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74441 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74442 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74443 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74444 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74445 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74446 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74447 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74448 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74449 1 2 3 0
74450 2 3 1 0
74451 3 4 2 0
74452 4 5 1 0
74453 5 6 2 0
74454 6 7 1 0
74455 7 8 2 0
74456 8 9 1 0
74457 9 10 2 0
74458 9 11 2 0
74459 9 12 1 0
74460 12 13 1 0
74461 13 14 1 6
74462 14 15 1 0
74463 13 16 1 0
74464 16 17 2 0
74465 16 18 1 0
74466 8 3 1 0
74467 M END
74468 $$$$
74469
74470 RDKit 2D
74471
74472 18 18 0 0 0 0 0 0 0 0999 V2000
74473 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74474 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74475 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74476 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74477 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74478 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74479 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74480 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74481 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74482 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74483 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74484 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74485 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74486 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74487 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74488 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74489 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74490 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74491 1 2 3 0
74492 2 3 1 0
74493 3 4 2 0
74494 4 5 1 0
74495 5 6 2 0
74496 6 7 1 0
74497 7 8 2 0
74498 8 9 1 0
74499 9 10 2 0
74500 9 11 2 0
74501 9 12 1 0
74502 12 13 1 0
74503 13 14 1 6
74504 14 15 1 0
74505 13 16 1 0
74506 16 17 2 0
74507 16 18 1 0
74508 8 3 1 0
74509 M END
74510 $$$$
74511
74512 RDKit 2D
74513
74514 21 21 0 0 0 0 0 0 0 0999 V2000
74515 3.1722 -2.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74516 1.6806 -2.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74517 0.7980 -3.3191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74518 1.0714 -0.7354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74519 1.9539 0.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74520 1.3448 1.8482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74521 2.2273 3.0611 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74522 3.4456 0.3197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74523 4.3282 1.5326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74524 4.0548 -1.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74525 -0.4203 -0.5776 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74526 -0.5781 -2.0692 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74527 -0.2624 0.9141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74528 -1.9119 -0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74529 -2.7945 -1.6326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74530 -4.2861 -1.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74531 -4.8953 -0.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74532 -4.0127 1.1089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74533 -2.5211 0.9510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74534 -1.6385 2.1639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74535 -0.7560 3.3768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74536 1 2 1 0
74537 2 3 2 0
74538 2 4 1 0
74539 4 5 1 0
74540 5 6 1 1
74541 6 7 1 0
74542 5 8 1 0
74543 8 9 1 0
74544 8 10 2 0
74545 4 11 1 0
74546 11 12 2 0
74547 11 13 2 0
74548 11 14 1 0
74549 14 15 2 0
74550 15 16 1 0
74551 16 17 2 0
74552 17 18 1 0
74553 18 19 2 0
74554 19 20 1 0
74555 20 21 3 0
74556 19 14 1 0
74557 M END
74558 $$$$
74559
74560 RDKit 2D
74561
74562 21 21 0 0 0 0 0 0 0 0999 V2000
74563 5.5035 -2.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74564 4.8344 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74565 5.6626 0.1484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74566 3.3372 -1.0104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74567 2.6682 0.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74568 3.4963 1.5828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74569 4.9935 1.4909 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74570 1.1710 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74571 0.5020 1.7665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74572 0.3429 -0.8267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74573 -1.1543 -0.7349 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74574 -1.2462 -2.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74575 -1.0625 0.7623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74576 -2.6515 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74577 -3.4796 -1.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74578 -4.9768 -1.8018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74579 -5.6459 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74580 -4.8177 0.7914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74581 -3.3205 0.6995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74582 -2.4924 1.9502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74583 -1.6642 3.2009 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74584 1 2 1 0
74585 2 3 2 0
74586 2 4 1 0
74587 4 5 1 0
74588 5 6 1 6
74589 6 7 1 0
74590 5 8 1 0
74591 8 9 2 0
74592 8 10 1 0
74593 10 11 1 0
74594 11 12 2 0
74595 11 13 2 0
74596 11 14 1 0
74597 14 15 2 0
74598 15 16 1 0
74599 16 17 2 0
74600 17 18 1 0
74601 18 19 2 0
74602 19 20 1 0
74603 20 21 3 0
74604 19 14 1 0
74605 M END
74606 $$$$
74607
74608 RDKit 2D
74609
74610 18 18 0 0 0 0 0 0 0 0999 V2000
74611 0.0367 -2.9824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74612 -1.0289 -1.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74613 -2.0945 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74614 -3.5416 -1.2661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74615 -4.6072 -0.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74616 -4.2258 1.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74617 -2.7788 1.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74618 -1.7131 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74619 -0.2661 0.9747 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74620 -0.6611 2.4217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74621 0.1289 -0.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74622 1.1810 1.3697 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74623 2.2466 0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74624 1.8652 -1.1366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74625 2.9308 -2.1923 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74626 3.6936 0.7091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74627 4.0751 2.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74628 4.7593 -0.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74629 1 2 3 0
74630 2 3 1 0
74631 3 4 2 0
74632 4 5 1 0
74633 5 6 2 0
74634 6 7 1 0
74635 7 8 2 0
74636 8 9 1 0
74637 9 10 2 0
74638 9 11 2 0
74639 9 12 1 0
74640 12 13 1 0
74641 13 14 1 1
74642 14 15 1 0
74643 13 16 1 0
74644 16 17 2 0
74645 16 18 1 0
74646 8 3 1 0
74647 M END
74648 $$$$
74649
74650 RDKit 2D
74651
74652 19 19 0 0 0 0 0 0 0 0999 V2000
74653 5.8047 -0.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74654 4.4071 -0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74655 4.1801 1.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74656 3.2365 -1.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74657 1.8389 -0.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74658 1.6119 0.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74659 2.7825 1.7039 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74660 0.6684 -1.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74661 -0.7292 -1.1100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74662 -1.2740 -2.5076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74663 -0.1845 0.2876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74664 -2.1268 -0.5652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74665 -3.2974 -1.5032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74666 -4.6950 -0.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74667 -4.9220 0.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74668 -3.7514 1.4623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74669 -2.3538 0.9175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74670 -1.1833 1.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74671 -0.0127 2.7934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74672 1 2 1 0
74673 2 3 1 0
74674 2 4 1 0
74675 5 4 1 6
74676 5 6 1 0
74677 6 7 1 0
74678 5 8 1 0
74679 8 9 1 0
74680 9 10 2 0
74681 9 11 2 0
74682 9 12 1 0
74683 12 13 2 0
74684 13 14 1 0
74685 14 15 2 0
74686 15 16 1 0
74687 16 17 2 0
74688 17 18 1 0
74689 18 19 3 0
74690 17 12 1 0
74691 M END
74692 $$$$
74693
74694 RDKit 2D
74695
74696 18 18 0 0 0 0 0 0 0 0999 V2000
74697 0.1045 -2.8643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74698 -1.0274 -1.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74699 -2.1593 -0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74700 -3.5777 -1.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74701 -4.7096 -0.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74702 -4.4232 1.0727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74703 -3.0048 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74704 -1.8729 0.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74705 -0.4546 1.0647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74706 -0.9427 2.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74707 0.0336 -0.3536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74708 0.9638 1.5529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74709 2.0957 0.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74710 1.8093 -0.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74711 2.9412 -1.8880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74712 3.5140 1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74713 4.6460 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74714 6.0643 0.5607 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74715 1 2 3 0
74716 2 3 1 0
74717 3 4 2 0
74718 4 5 1 0
74719 5 6 2 0
74720 6 7 1 0
74721 7 8 2 0
74722 8 9 1 0
74723 9 10 2 0
74724 9 11 2 0
74725 9 12 1 0
74726 12 13 1 0
74727 13 14 1 1
74728 14 15 1 0
74729 13 16 1 0
74730 16 17 1 0
74731 17 18 1 0
74732 8 3 1 0
74733 M END
74734 $$$$
74735
74736 RDKit 2D
74737
74738 20 21 0 0 0 0 0 0 0 0999 V2000
74739 0.5299 -2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74740 -0.7390 -1.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74741 -2.0079 -1.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74742 -3.3351 -1.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74743 -4.6040 -0.9912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74744 -4.5456 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74745 -3.2184 1.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74746 -1.9495 0.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74747 -0.6223 1.1055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74748 -1.3212 2.4327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74749 0.0766 -0.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74750 0.7049 1.8044 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74751 0.7633 3.3033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74752 1.9738 1.0044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74753 3.3668 1.5608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74754 4.3264 0.4079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74755 3.5264 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74756 4.0828 -2.2540 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74757 2.0725 -0.4923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74758 0.9195 -1.4519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74759 1 2 3 0
74760 2 3 1 0
74761 3 4 2 0
74762 4 5 1 0
74763 5 6 2 0
74764 6 7 1 0
74765 7 8 2 0
74766 8 9 1 0
74767 9 10 2 0
74768 9 11 2 0
74769 9 12 1 0
74770 12 13 1 0
74771 12 14 1 0
74772 14 15 2 0
74773 15 16 1 0
74774 16 17 2 0
74775 17 18 1 0
74776 17 19 1 0
74777 19 20 1 0
74778 8 3 1 0
74779 19 14 1 0
74780 M END
74781 $$$$
74782
74783 RDKit 2D
74784
74785 20 21 0 0 0 0 0 0 0 0999 V2000
74786 -1.1220 -3.1427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74787 -2.1267 -2.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74788 -3.1314 -0.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74789 -4.5984 -1.2283 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74790 -5.6031 -0.1145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74791 -5.1409 1.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74792 -3.6739 1.6257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74793 -2.6692 0.5119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74794 -1.2023 0.8251 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74795 -1.5155 2.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74796 -0.8891 -0.6418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74797 0.2647 1.1383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74798 1.2694 0.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74799 2.7363 0.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74800 3.3452 1.7086 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74801 4.8371 1.5531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74802 5.1503 0.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74803 6.5212 -0.5227 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74804 3.8519 -0.6650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74805 3.6965 -2.1569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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74825 8 3 1 0
74826 19 14 1 0
74827 M END
74828 $$$$
74829
74830 RDKit 2D
74831
74832 20 21 0 0 0 0 0 0 0 0999 V2000
74833 -0.4974 -2.9377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74834 -1.4986 -1.8207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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74840 -2.0330 0.7218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74841 -0.5651 1.0303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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74844 0.9029 1.3389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74845 1.9040 0.2219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74846 1.5889 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74847 0.2172 -1.8516 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74848 2.8862 -1.9975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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74850 3.3962 0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74851 4.1491 1.6727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74852 5.6491 1.6693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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74873 18 13 1 0
74874 M END
74875 $$$$
74876
74877 RDKit 2D
74878
74879 19 20 0 0 0 0 0 0 0 0999 V2000
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74881 -0.7644 -1.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74882 -2.0713 -1.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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74884 -4.6693 -1.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74885 -4.6851 0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74886 -3.3941 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74887 -2.0872 0.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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74891 0.4948 2.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74892 1.8017 1.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74893 3.1655 1.8982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74894 4.1810 0.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74895 3.4448 -0.5128 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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74917 8 3 1 0
74918 19 13 1 0
74919 M END
74920 $$$$
74921
74922 RDKit 2D
74923
74924 20 21 0 0 0 0 0 0 0 0999 V2000
74925 -3.9577 2.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74926 -4.1302 0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74927 -5.4371 -0.0678 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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74930 -3.0262 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74931 -1.5558 -0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74932 -1.0772 1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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74934 0.9065 -0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74935 1.2029 -2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74936 0.6102 0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74937 2.3770 -0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74938 3.3688 -1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74939 4.8393 -1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74940 5.3178 0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74941 4.3260 1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74942 2.8556 0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74943 1.8637 1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74944 0.8718 3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74945 1 2 1 0
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74966 M END
74967 $$$$
74968
74969 RDKit 2D
74970
74971 20 21 0 0 0 0 0 0 0 0999 V2000
74972 -0.8718 -3.0889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74973 -1.8637 -1.9636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74974 -2.8556 -0.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74975 -4.3260 -1.1347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74976 -5.3178 -0.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74977 -4.8393 1.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74978 -3.3688 1.7085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74979 -2.3770 0.5832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74980 -0.9065 0.8796 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74981 -1.2029 2.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74982 -0.6102 -0.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74983 0.5639 1.1759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
74984 1.5558 0.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74985 1.0772 -1.3710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
74986 3.0262 0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74987 3.6507 1.7108 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
74988 5.1408 1.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74989 5.4371 0.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74990 4.1302 -0.6684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
74991 3.9577 -2.1585 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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75013 M END
75014 $$$$
75015
75016 RDKit 2D
75017
75018 20 21 0 0 0 0 0 0 0 0999 V2000
75019 -0.8779 -3.1251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75020 -1.7983 -1.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75021 -2.7187 -0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75022 -4.2047 -0.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75023 -5.1250 0.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75024 -4.5595 1.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75025 -3.0735 1.8175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75026 -2.1531 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75027 -0.6672 0.8379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75028 -0.8720 2.3239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75029 -0.4623 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75030 0.8188 1.0428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75031 1.7391 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75032 1.3219 -1.5825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75033 2.5632 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75034 3.7477 -1.5041 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75035 3.2384 -0.0932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75036 4.0804 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75037 5.5765 1.0395 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75038 3.4264 2.4980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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75060 M END
75061 $$$$
75062
75063 RDKit 2D
75064
75065 19 20 0 0 0 0 0 0 0 0999 V2000
75066 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75067 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75068 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75069 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75070 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75071 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75072 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75073 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75074 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75075 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75076 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75077 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75078 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75079 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75080 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75081 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75082 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75083 5.6346 -0.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75084 4.2897 -1.0165 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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75105 M END
75106 $$$$
75107
75108 RDKit 2D
75109
75110 20 21 0 0 0 0 0 0 0 0999 V2000
75111 -0.9696 -3.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75112 -1.8757 -2.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75113 -2.7818 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75114 -4.2701 -1.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75115 -5.1762 0.1352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75116 -4.5940 1.5176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75117 -3.1057 1.7046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75118 -2.1996 0.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75119 -0.7113 0.6962 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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75121 -0.5243 -0.7921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75122 0.7770 0.8832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75123 1.3592 2.2656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75124 1.6831 -0.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75125 1.1009 -1.6946 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75126 3.1714 -0.1252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75127 3.8949 1.1888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75128 5.3681 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75129 5.5551 -0.5816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75130 4.1975 -1.2194 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75131 1 2 3 0
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75152 M END
75153 $$$$
75154
75155 RDKit 2D
75156
75157 20 21 0 0 0 0 0 0 0 0999 V2000
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75159 -1.7622 -2.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75160 -2.9354 -1.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75161 -4.3314 -1.6150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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75163 -5.2818 0.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75164 -3.8858 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75165 -2.7126 0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75166 -1.3165 0.9658 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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75169 0.0795 1.5145 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75170 1.2527 0.5798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75171 2.6488 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75172 2.8716 2.6119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75173 3.8220 0.1939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75174 5.2677 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75175 6.0947 -0.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75176 5.1600 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75177 3.7554 -1.3047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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75199 M END
75200 $$$$
75201
75202 RDKit 2D
75203
75204 21 22 0 0 0 0 0 0 0 0999 V2000
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75207 -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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75209 -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75210 -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75211 -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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75217 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75218 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75219 -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75220 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75221 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75222 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75223 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75224 5.5481 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75225 4.2241 -0.6733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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75248 M END
75249 $$$$
75250
75251 RDKit 2D
75252
75253 20 21 0 0 0 0 0 0 0 0999 V2000
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75265 0.6826 1.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75266 1.6512 0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75267 1.1436 -1.3778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75268 2.1123 -2.5231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75269 3.1274 0.2999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75270 3.7798 1.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75271 5.2660 1.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75272 5.5321 -0.0286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75273 4.2104 -0.7379 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75274 1 2 3 0
75275 2 3 1 0
75276 3 4 2 0
75277 4 5 1 0
75278 5 6 2 0
75279 6 7 1 0
75280 7 8 2 0
75281 8 9 1 0
75282 9 10 2 0
75283 9 11 2 0
75284 9 12 1 0
75285 12 13 1 0
75286 13 14 1 0
75287 14 15 2 0
75288 13 16 1 0
75289 16 17 2 0
75290 17 18 1 0
75291 18 19 2 0
75292 19 20 1 0
75293 8 3 1 0
75294 20 16 1 0
75295 M END
75296 $$$$
75297
75298 RDKit 2D
75299
75300 22 23 0 0 0 0 0 0 0 0999 V2000
75301 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75302 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75303 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75304 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75305 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75306 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75307 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75308 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75309 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75310 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75311 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75312 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75313 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75314 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75315 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75316 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75317 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75318 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75319 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75320 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75321 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75322 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75323 1 2 3 0
75324 2 3 1 0
75325 3 4 2 0
75326 4 5 1 0
75327 5 6 2 0
75328 6 7 1 0
75329 7 8 2 0
75330 8 9 1 0
75331 9 10 2 0
75332 9 11 2 0
75333 9 12 1 0
75334 12 13 1 0
75335 13 14 1 0
75336 14 15 1 0
75337 15 16 2 0
75338 16 17 1 0
75339 17 18 2 0
75340 18 19 1 0
75341 13 20 1 0
75342 20 21 2 0
75343 20 22 1 0
75344 8 3 1 0
75345 19 15 1 0
75346 M END
75347 $$$$
75348
75349 RDKit 2D
75350
75351 19 20 0 0 0 0 0 0 0 0999 V2000
75352 -0.3326 -2.8126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75353 -1.5400 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75354 -2.7475 -1.0325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75355 -4.1220 -1.6332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75356 -5.3294 -0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75357 -5.1623 0.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75358 -3.7879 1.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75359 -2.5804 0.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75360 -1.2059 1.0588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75361 -1.8066 2.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75362 -0.6053 -0.3157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75363 0.1685 1.6594 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75364 1.3760 0.7694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75365 2.7505 1.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75366 3.9579 0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75367 5.3876 0.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75368 6.2609 -0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75369 5.3709 -1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75370 3.9476 -1.0199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75371 1 2 3 0
75372 2 3 1 0
75373 3 4 2 0
75374 4 5 1 0
75375 5 6 2 0
75376 6 7 1 0
75377 7 8 2 0
75378 8 9 1 0
75379 9 10 2 0
75380 9 11 2 0
75381 9 12 1 0
75382 12 13 1 0
75383 13 14 1 0
75384 14 15 1 0
75385 15 16 2 0
75386 16 17 1 0
75387 17 18 2 0
75388 18 19 1 0
75389 8 3 1 0
75390 19 15 1 0
75391 M END
75392 $$$$
75393
75394 RDKit 2D
75395
75396 22 23 0 0 0 0 0 0 0 0999 V2000
75397 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75398 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75399 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75400 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75401 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75402 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75403 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75404 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75405 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75406 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75407 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75408 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75409 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75410 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75411 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75412 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75413 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75414 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75415 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75416 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75417 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75418 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75419 1 2 3 0
75420 2 3 1 0
75421 3 4 2 0
75422 4 5 1 0
75423 5 6 2 0
75424 6 7 1 0
75425 7 8 2 0
75426 8 9 1 0
75427 9 10 2 0
75428 9 11 2 0
75429 9 12 1 0
75430 12 13 1 0
75431 13 14 1 1
75432 14 15 1 0
75433 15 16 2 0
75434 16 17 1 0
75435 17 18 2 0
75436 18 19 1 0
75437 13 20 1 0
75438 20 21 2 0
75439 20 22 1 0
75440 8 3 1 0
75441 19 15 1 0
75442 M END
75443 $$$$
75444
75445 RDKit 2D
75446
75447 22 23 0 0 0 0 0 0 0 0999 V2000
75448 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75449 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75450 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75451 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75452 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75453 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75454 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75455 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75456 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75457 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75458 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75459 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75460 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75461 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75462 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75463 5.2090 1.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75464 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75465 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75466 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75467 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75468 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75469 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75470 1 2 3 0
75471 2 3 1 0
75472 3 4 2 0
75473 4 5 1 0
75474 5 6 2 0
75475 6 7 1 0
75476 7 8 2 0
75477 8 9 1 0
75478 9 10 2 0
75479 9 11 2 0
75480 9 12 1 0
75481 12 13 1 0
75482 13 14 1 6
75483 14 15 1 0
75484 15 16 2 0
75485 16 17 1 0
75486 17 18 2 0
75487 18 19 1 0
75488 13 20 1 0
75489 20 21 2 0
75490 20 22 1 0
75491 8 3 1 0
75492 19 15 1 0
75493 M END
75494 $$$$
75495
75496 RDKit 2D
75497
75498 18 19 0 0 0 0 0 0 0 0999 V2000
75499 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75500 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75501 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75502 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75503 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75504 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75505 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75506 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75507 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75508 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75509 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75510 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75511 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75512 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75513 4.0220 1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75514 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75515 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75516 4.3432 -1.1541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75517 1 2 3 0
75518 2 3 1 0
75519 3 4 2 0
75520 4 5 1 0
75521 5 6 2 0
75522 6 7 1 0
75523 7 8 2 0
75524 8 9 1 0
75525 9 10 2 0
75526 9 11 2 0
75527 9 12 1 0
75528 12 13 1 0
75529 13 14 1 0
75530 14 15 2 0
75531 15 16 1 0
75532 16 17 2 0
75533 17 18 1 0
75534 8 3 1 0
75535 18 14 1 0
75536 M END
75537 $$$$
75538
75539 RDKit 2D
75540
75541 21 22 0 0 0 0 0 0 0 0999 V2000
75542 -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75543 -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75544 -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75545 -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75546 -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75547 -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75548 -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75549 -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75550 -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75551 -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75552 -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75553 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75554 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75555 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75556 -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75557 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75558 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75559 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75560 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75561 5.5481 0.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75562 4.2241 -0.6733 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75563 1 2 3 0
75564 2 3 1 0
75565 3 4 2 0
75566 4 5 1 0
75567 5 6 2 0
75568 6 7 1 0
75569 7 8 2 0
75570 8 9 1 0
75571 9 10 2 0
75572 9 11 2 0
75573 9 12 1 0
75574 13 12 1 6
75575 13 14 1 0
75576 14 15 2 0
75577 14 16 1 0
75578 13 17 1 0
75579 17 18 2 0
75580 18 19 1 0
75581 19 20 2 0
75582 20 21 1 0
75583 8 3 1 0
75584 21 17 1 0
75585 M END
75586 $$$$
75587
75588 RDKit 2D
75589
75590 22 23 0 0 0 0 0 0 0 0999 V2000
75591 -0.4405 -2.6551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75592 -1.6643 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75593 -2.8881 -0.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75594 -4.2512 -1.5465 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75595 -5.4750 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75596 -5.3357 0.8144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75597 -3.9726 1.4405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75598 -2.7488 0.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75599 -1.3858 1.1993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75600 -2.0119 2.5624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75601 -0.7596 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75602 -0.0227 1.8254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75603 1.2011 0.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75604 2.5641 1.5842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75605 3.7879 0.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75606 5.2090 1.1971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75607 6.1048 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75608 5.2375 -1.2298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75609 3.8055 -0.7830 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75610 1.0618 -0.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75611 -0.3012 -1.1616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75612 2.2856 -1.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75613 1 2 3 0
75614 2 3 1 0
75615 3 4 2 0
75616 4 5 1 0
75617 5 6 2 0
75618 6 7 1 0
75619 7 8 2 0
75620 8 9 1 0
75621 9 10 2 0
75622 9 11 2 0
75623 9 12 1 0
75624 12 13 1 0
75625 13 14 1 0
75626 14 15 1 0
75627 15 16 2 0
75628 16 17 1 0
75629 17 18 2 0
75630 18 19 1 0
75631 13 20 1 0
75632 20 21 2 0
75633 20 22 1 0
75634 8 3 1 0
75635 19 15 1 0
75636 M END
75637 $$$$
75638
75639 RDKit 2D
75640
75641 18 19 0 0 0 0 0 0 0 0999 V2000
75642 -0.8079 -3.2387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75643 -1.7232 -2.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75644 -2.6386 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75645 -4.1254 -1.0605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75646 -5.0407 0.1279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75647 -4.4692 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75648 -2.9824 1.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75649 -2.0671 0.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75650 -0.5803 0.7234 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75651 -0.7788 2.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75652 -0.3818 -0.7634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75653 0.9065 0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75654 1.8218 -0.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75655 3.3087 -0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75656 4.0220 1.2516 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75657 5.4974 0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75658 5.6959 -0.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75659 4.3432 -1.1541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75660 1 2 3 0
75661 2 3 1 0
75662 3 4 2 0
75663 4 5 1 0
75664 5 6 2 0
75665 6 7 1 0
75666 7 8 2 0
75667 8 9 1 0
75668 9 10 2 0
75669 9 11 2 0
75670 9 12 1 0
75671 12 13 1 0
75672 13 14 1 0
75673 14 15 2 0
75674 15 16 1 0
75675 16 17 2 0
75676 17 18 1 0
75677 8 3 1 0
75678 18 14 1 0
75679 M END
75680 $$$$
75681
75682 RDKit 2D
75683
75684 19 20 0 0 0 0 0 0 0 0999 V2000
75685 -0.8364 -3.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75686 -1.7657 -1.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75687 -2.6950 -0.8068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75688 -4.1794 -1.0229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75689 -5.1087 0.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75690 -4.5536 1.5481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75691 -3.0693 1.7641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75692 -2.1400 0.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75693 -0.6556 0.8028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75694 -0.8717 2.2871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75695 -0.4396 -0.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75696 0.8287 1.0188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75697 1.7580 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75698 1.2030 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75699 3.2424 0.0574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75700 3.9401 1.3853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75701 5.4186 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75702 5.6346 -0.3523 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75703 4.2897 -1.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75704 1 2 3 0
75705 2 3 1 0
75706 3 4 2 0
75707 4 5 1 0
75708 5 6 2 0
75709 6 7 1 0
75710 7 8 2 0
75711 8 9 1 0
75712 9 10 2 0
75713 9 11 2 0
75714 9 12 1 0
75715 12 13 1 0
75716 13 14 2 0
75717 13 15 1 0
75718 15 16 1 0
75719 16 17 2 0
75720 17 18 1 0
75721 18 19 1 0
75722 8 3 1 0
75723 19 15 2 0
75724 M END
75725 $$$$
75726
75727 RDKit 2D
75728
75729 21 22 0 0 0 0 0 0 0 0999 V2000
75730 -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75731 -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75732 -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75733 -4.2408 -0.9390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75734 -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75735 -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75736 -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75737 -2.2516 0.7323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75738 -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75739 -1.0359 2.4707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75740 -0.5131 -0.4834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75741 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75742 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75743 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75744 -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75745 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75746 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75747 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75748 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75749 5.5481 0.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75750 4.2241 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75751 1 2 3 0
75752 2 3 1 0
75753 3 4 2 0
75754 4 5 1 0
75755 5 6 2 0
75756 6 7 1 0
75757 7 8 2 0
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75760 9 11 2 0
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75763 13 14 1 0
75764 14 15 2 0
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75766 13 17 1 0
75767 17 18 1 0
75768 18 19 2 0
75769 19 20 1 0
75770 20 21 1 0
75771 8 3 1 0
75772 21 17 2 0
75773 M END
75774 $$$$
75775
75776 RDKit 2D
75777
75778 21 22 0 0 0 0 0 0 0 0999 V2000
75779 -0.8339 -2.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75780 -1.7988 -1.8260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75781 -2.7637 -0.6776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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75783 -5.2057 0.2095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75784 -4.6935 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75785 -3.2165 1.8808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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75787 -0.7745 0.9937 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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75790 0.7025 1.2551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75791 1.6674 0.1066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75792 1.1553 -1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75793 -0.3218 -1.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75794 2.1202 -2.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75795 3.1445 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75796 3.8012 1.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75797 5.2867 1.5088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75798 5.5481 0.0318 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75799 4.2241 -0.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75800 1 2 3 0
75801 2 3 1 0
75802 3 4 2 0
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75810 9 12 1 0
75811 13 12 1 1
75812 13 14 1 0
75813 14 15 2 0
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75815 13 17 1 0
75816 17 18 1 0
75817 18 19 2 0
75818 19 20 1 0
75819 20 21 1 0
75820 8 3 1 0
75821 21 17 2 0
75822 M END
75823 $$$$
75824
75825 RDKit 2D
75826
75827 22 24 0 0 0 0 0 0 0 0999 V2000
75828 -4.8807 -2.6868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75829 -4.4151 -1.2609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75830 -3.9496 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75831 -4.9517 1.2812 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75832 -4.4861 2.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75833 -3.0184 3.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75834 -2.0163 1.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75835 -2.4819 0.4748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75836 -1.4798 -0.6414 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75837 -0.3637 0.3607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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75839 -0.4777 -1.7575 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75840 0.9900 -1.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75841 1.9920 -2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75842 3.4597 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75843 3.9253 -0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75844 5.2965 -0.2201 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75845 5.1418 1.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75846 6.2580 2.2740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75847 3.6751 1.5859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75848 2.9232 0.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75849 1.4555 -0.0218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75850 1 2 3 0
75851 2 3 1 0
75852 3 4 2 0
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75860 9 12 1 0
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75864 15 16 1 0
75865 16 17 1 0
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75869 20 21 1 0
75870 21 22 1 0
75871 8 3 1 0
75872 22 13 1 0
75873 21 16 2 0
75874 M END
75875 $$$$
75876
75877 RDKit 2D
75878
75879 22 24 0 0 0 0 0 0 0 0999 V2000
75880 -4.6243 -3.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75881 -4.3946 -1.6307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75882 -4.1649 -0.1484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75883 -5.3338 0.7917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75884 -5.1041 2.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75885 -3.7055 2.8162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75886 -2.5367 1.8762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75887 -2.7664 0.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75888 -1.5975 -0.5462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75889 -0.6574 0.6226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75890 -2.5376 -1.7151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75891 -0.4286 -1.4863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75892 0.9699 -0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75893 1.3533 0.5061 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75894 2.8510 0.5896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75895 3.3932 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75896 2.2307 -1.7568 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75897 4.8755 -1.0387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75898 5.8156 0.1302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75899 7.2979 -0.0995 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75900 5.2734 1.5288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75901 3.7911 1.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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75919 18 19 1 0
75920 19 20 1 6
75921 19 21 1 0
75922 21 22 1 0
75923 8 3 1 0
75924 17 13 1 0
75925 22 15 1 0
75926 M END
75927 $$$$
75928
75929 RDKit 2D
75930
75931 22 24 0 0 0 0 0 0 0 0999 V2000
75932 -0.0459 -2.6426 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75933 -1.3745 -1.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75934 -2.7031 -1.2499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75935 -3.9704 -2.0523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75936 -5.2990 -1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75937 -5.3603 0.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75938 -4.0929 0.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75939 -2.7643 0.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75940 -1.4970 1.0513 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75941 -0.6946 -0.2161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75942 -2.2994 2.3186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75943 -0.2297 1.8537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75944 -0.2909 3.3524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75945 1.0989 1.1574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75946 1.3165 -0.3268 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75947 2.7952 -0.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75948 3.5976 -1.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75949 5.0964 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75950 5.7927 -0.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75951 4.9903 0.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75952 3.4915 0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75953 2.4432 1.8229 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75954 1 2 3 0
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75974 21 22 1 0
75975 8 3 1 0
75976 22 14 1 0
75977 21 16 1 0
75978 M END
75979 $$$$
75980
75981 RDKit 2D
75982
75983 22 24 0 0 0 0 0 0 0 0999 V2000
75984 -2.2871 -3.2538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75985 -3.1621 -2.0354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75986 -4.0370 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75987 -5.5296 -0.9656 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75988 -6.4046 0.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75989 -5.7869 1.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75990 -4.2942 1.7683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75991 -3.4193 0.5499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75992 -1.9267 0.6984 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
75993 -1.7782 -0.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75994 -2.0752 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
75995 -0.4340 0.8469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75996 0.4409 -0.3715 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75997 1.9335 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
75998 2.9310 -1.3433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
75999 4.3047 -0.7408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76000 5.6716 -1.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76001 6.8900 -0.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76002 6.7415 1.0091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76003 5.3746 1.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76004 4.1562 0.7519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76005 2.6907 1.0719 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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76026 21 22 1 0
76027 8 3 1 0
76028 22 14 1 0
76029 21 16 1 0
76030 M END
76031 $$$$
76032
76033 RDKit 2D
76034
76035 21 22 0 0 0 0 0 0 0 0999 V2000
76036 -3.8732 2.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76037 -4.0682 0.8535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76038 -5.3860 0.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76039 -5.1119 -1.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76040 -3.6246 -1.5326 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76041 -2.9796 -0.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76042 -1.5048 0.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76043 -1.0049 1.5100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76044 -0.5301 -1.0444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76045 -1.0300 -2.4586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76046 0.9447 -0.7702 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76047 1.2188 -2.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76048 0.6705 0.7045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76049 2.4194 -0.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76050 3.3942 -1.6361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76051 4.8689 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76052 5.3689 0.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76053 4.3941 1.1923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76054 2.9194 0.9182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76055 1.9446 2.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76056 0.9698 3.1983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76057 1 2 1 0
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76077 6 2 2 0
76078 19 14 1 0
76079 M END
76080 $$$$
76081
76082 RDKit 2D
76083
76084 21 22 0 0 0 0 0 0 0 0999 V2000
76085 -2.4324 1.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76086 -3.6638 1.1162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76087 -5.0805 1.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76088 -5.9870 0.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76089 -5.1305 -0.8176 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76090 -3.6946 -0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76091 -2.4995 -1.2899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76092 -2.6870 -2.7782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76093 -1.1169 -0.7081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76094 0.0782 -1.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76095 1.4608 -1.0328 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76096 2.0426 -2.4154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76097 0.8790 0.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76098 2.8434 -0.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76099 4.0385 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76100 5.4211 -0.7757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76101 5.6085 0.7126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76102 4.4134 1.6190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76103 3.0308 1.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76104 1.8357 1.9437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76105 0.6405 2.8501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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76128 M END
76129 $$$$
76130
76131 RDKit 2D
76132
76133 19 20 0 0 0 0 0 0 0 0999 V2000
76134 -3.8691 -2.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76135 -3.6705 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76136 -4.8588 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76137 -4.6601 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76138 -3.2732 1.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76139 -2.0849 0.9157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76140 -0.6980 1.4871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76141 0.4902 0.5717 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76142 -0.4252 -0.6166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76143 1.4057 1.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76144 1.6785 -0.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76145 1.4799 -1.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76146 2.6682 -2.7459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76147 4.0551 -2.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76148 4.2537 -0.6878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76149 3.0654 0.2276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76150 3.2641 1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76151 3.4627 3.2012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76152 -2.2836 -0.5710 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76153 1 2 1 0
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76155 3 4 1 0
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76170 6 19 1 0
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76172 16 11 1 0
76173 M END
76174 $$$$
76175
76176 RDKit 2D
76177
76178 19 20 0 0 0 0 0 0 0 0999 V2000
76179 0.0782 -2.8558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76180 -1.0269 -1.8415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76181 -2.1320 -0.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76182 -3.5630 -1.2772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76183 -4.6681 -0.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76184 -4.3423 1.2012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76185 -2.9113 1.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76186 -1.8062 0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76187 -0.3753 1.0868 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76188 -0.8252 2.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76189 0.0746 -0.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76190 1.0556 1.5368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76191 2.1608 0.5225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76192 3.6309 0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76193 4.2540 2.1848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76194 4.3685 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76195 3.3542 -1.5908 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76196 1.9898 -0.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76197 0.6837 -1.7053 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76198 1 2 3 0
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76215 18 19 2 0
76216 8 3 1 0
76217 18 13 1 0
76218 M END
76219 $$$$
76220
76221 RDKit 2D
76222
76223 18 19 0 0 0 0 0 0 0 0999 V2000
76224 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76225 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76226 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76227 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76228 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76229 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76230 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76231 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76232 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76233 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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76235 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76236 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76237 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76238 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76239 3.7293 -1.0695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76240 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76241 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76242 1 2 3 0
76243 2 3 1 0
76244 3 4 2 0
76245 4 5 1 0
76246 5 6 2 0
76247 6 7 1 0
76248 7 8 2 0
76249 8 9 1 0
76250 9 10 2 0
76251 9 11 2 0
76252 9 12 1 0
76253 12 13 1 0
76254 13 14 1 0
76255 14 15 1 0
76256 15 16 1 0
76257 16 17 1 0
76258 17 18 2 0
76259 8 3 1 0
76260 17 13 1 0
76261 M END
76262 $$$$
76263
76264 RDKit 2D
76265
76266 17 18 0 0 0 0 0 0 0 0999 V2000
76267 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76268 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76269 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76270 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76271 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76272 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76273 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76274 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76275 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76276 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76277 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76278 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76279 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76280 3.8284 1.2001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76281 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76282 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76283 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76284 1 2 3 0
76285 2 3 1 0
76286 3 4 2 0
76287 4 5 1 0
76288 5 6 2 0
76289 6 7 1 0
76290 7 8 2 0
76291 8 9 1 0
76292 9 10 2 0
76293 9 11 2 0
76294 9 12 1 0
76295 12 13 1 0
76296 13 14 2 0
76297 14 15 1 0
76298 15 16 1 0
76299 16 17 1 0
76300 8 3 1 0
76301 17 13 1 0
76302 M END
76303 $$$$
76304
76305 RDKit 2D
76306
76307 18 19 0 0 0 0 0 0 0 0999 V2000
76308 0.6106 -2.6839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76309 -0.5985 -1.7961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76310 -1.8075 -0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76311 -3.1809 -1.5114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76312 -4.3899 -0.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76313 -4.2256 0.8674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76314 -2.8522 1.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76315 -1.6432 0.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76316 -0.2698 1.1859 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76317 -0.8729 2.5593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76318 0.3334 -0.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76319 1.1036 1.7890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76320 2.3127 0.9012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76321 3.7416 1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76322 4.6171 0.1395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76323 3.7293 -1.0695 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76324 2.3051 -0.5988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76325 1.0871 -1.4743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76326 1 2 3 0
76327 2 3 1 0
76328 3 4 2 0
76329 4 5 1 0
76330 5 6 2 0
76331 6 7 1 0
76332 7 8 2 0
76333 8 9 1 0
76334 9 10 2 0
76335 9 11 2 0
76336 9 12 1 0
76337 13 12 1 1
76338 13 14 1 0
76339 14 15 1 0
76340 15 16 1 0
76341 16 17 1 0
76342 17 18 2 0
76343 8 3 1 0
76344 17 13 1 0
76345 M END
76346 $$$$
76347
76348 RDKit 2D
76349
76350 17 18 0 0 0 0 0 0 0 0999 V2000
76351 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76352 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76353 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76354 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76355 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76356 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76357 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76358 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76359 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76360 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76361 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76362 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76363 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76364 3.8284 1.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76365 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76366 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76367 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76368 1 2 3 0
76369 2 3 1 0
76370 3 4 2 0
76371 4 5 1 0
76372 5 6 2 0
76373 6 7 1 0
76374 7 8 2 0
76375 8 9 1 0
76376 9 10 2 0
76377 9 11 2 0
76378 9 12 1 0
76379 12 13 1 0
76380 13 14 2 0
76381 14 15 1 0
76382 15 16 1 0
76383 16 17 1 0
76384 8 3 1 0
76385 17 13 1 0
76386 M END
76387 $$$$
76388
76389 RDKit 2D
76390
76391 17 18 0 0 0 0 0 0 0 0999 V2000
76392 0.6231 -2.7826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76393 -0.5693 -1.8726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76394 -1.7617 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76395 -3.1460 -1.5401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76396 -4.3384 -0.6301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76397 -4.1465 0.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76398 -2.7622 1.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76399 -1.5698 0.5252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76400 -0.1854 1.1028 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76401 -0.7631 2.4871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76402 0.3922 -0.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76403 1.1989 1.6804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76404 2.3913 0.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76405 3.8284 1.2001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76406 4.6812 -0.0338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76407 3.7712 -1.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76408 2.3559 -0.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76409 1 2 3 0
76410 2 3 1 0
76411 3 4 2 0
76412 4 5 1 0
76413 5 6 2 0
76414 6 7 1 0
76415 7 8 2 0
76416 8 9 1 0
76417 9 10 2 0
76418 9 11 2 0
76419 9 12 1 0
76420 12 13 1 0
76421 13 14 2 0
76422 14 15 1 0
76423 15 16 1 0
76424 16 17 1 0
76425 8 3 1 0
76426 17 13 1 0
76427 M END
76428 $$$$
76429
76430 RDKit 2D
76431
76432 17 17 0 0 0 0 0 0 0 0999 V2000
76433 4.8858 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76434 3.8973 -0.3059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76435 4.3802 -1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76436 2.4260 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76437 1.9432 1.4062 0.0000 Se 0 0 0 0 0 2 0 0 0 0 0 0
76438 1.4375 -1.1422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76439 -0.0338 -0.8502 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76440 -0.3257 -2.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76441 0.2582 0.6211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76442 -1.5051 -0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76443 -2.4936 -1.6865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76444 -3.9649 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76445 -4.4477 0.0256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76446 -3.4592 1.1538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76447 -1.9879 0.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76448 -0.9994 1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76449 -0.0109 3.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76450 1 2 1 0
76451 2 3 1 0
76452 2 4 1 0
76453 4 5 2 0
76454 4 6 1 0
76455 6 7 1 0
76456 7 8 2 0
76457 7 9 2 0
76458 7 10 1 0
76459 10 11 2 0
76460 11 12 1 0
76461 12 13 2 0
76462 13 14 1 0
76463 14 15 2 0
76464 15 16 1 0
76465 16 17 3 0
76466 15 10 1 0
76467 M END
76468 $$$$
76469
76470 RDKit 2D
76471
76472 15 15 0 0 0 0 0 0 0 0999 V2000
76473 0.8458 -3.0008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76474 -0.2285 -1.9539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76475 -1.3028 -0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76476 -2.7465 -1.3140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76477 -3.8208 -0.2671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76478 -3.4513 1.1867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76479 -2.0076 1.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76480 -0.9333 0.5467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76481 0.5104 0.9537 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76482 0.1035 2.3974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76483 0.9174 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76484 1.9542 1.3606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76485 3.0285 0.3137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76486 4.4722 0.7206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76487 2.6590 -1.1401 0.0000 Se 0 0 0 0 0 2 0 0 0 0 0 0
76488 1 2 3 0
76489 2 3 1 0
76490 3 4 2 0
76491 4 5 1 0
76492 5 6 2 0
76493 6 7 1 0
76494 7 8 2 0
76495 8 9 1 0
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76497 9 11 2 0
76498 9 12 1 0
76499 12 13 1 0
76500 13 14 1 0
76501 13 15 2 0
76502 8 3 1 0
76503 M END
76504 $$$$
76505
76506 RDKit 2D
76507
76508 17 17 0 0 0 0 0 0 0 0999 V2000
76509 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76510 3.7872 -0.0770 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
76511 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76512 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76513 2.3068 0.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76514 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76515 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76516 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76517 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76518 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76519 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76520 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76521 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76522 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76523 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76524 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76525 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76526 1 2 1 0
76527 2 3 1 0
76528 2 4 1 0
76529 2 5 1 0
76530 5 6 1 0
76531 6 7 1 0
76532 7 8 2 0
76533 7 9 2 0
76534 7 10 1 0
76535 10 11 2 0
76536 11 12 1 0
76537 12 13 2 0
76538 13 14 1 0
76539 14 15 2 0
76540 15 16 1 0
76541 16 17 3 0
76542 15 10 1 0
76543 M END
76544 $$$$
76545
76546 RDKit 2D
76547
76548 20 20 0 0 0 0 0 0 0 0999 V2000
76549 -3.9037 2.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76550 -3.6131 0.8753 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
76551 -3.3224 -0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76552 -5.0847 0.5847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76553 -2.1415 1.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76554 -1.1540 0.0369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76555 -1.6381 -1.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76556 -3.1097 -1.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76557 -0.6506 -2.5119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76558 0.3176 0.3275 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76559 0.0269 1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76560 0.6082 -1.1440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76561 1.7891 0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76562 2.2732 2.0379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76563 3.7448 2.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76564 4.7323 1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76565 4.2482 -0.2202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76566 2.7766 -0.5109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76567 2.2925 -1.9306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76568 1.8085 -3.3504 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76569 1 2 1 0
76570 2 3 1 0
76571 2 4 1 0
76572 2 5 1 0
76573 5 6 1 0
76574 6 7 1 0
76575 7 8 1 0
76576 7 9 2 0
76577 6 10 1 0
76578 10 11 2 0
76579 10 12 2 0
76580 10 13 1 0
76581 13 14 2 0
76582 14 15 1 0
76583 15 16 2 0
76584 16 17 1 0
76585 17 18 2 0
76586 18 19 1 0
76587 19 20 3 0
76588 18 13 1 0
76589 M END
76590 $$$$
76591
76592 RDKit 2D
76593
76594 20 20 0 0 0 0 0 0 0 0999 V2000
76595 5.6369 1.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76596 5.2430 -0.0134 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
76597 4.8491 -1.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76598 6.6904 -0.4074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76599 3.7957 0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76600 2.7308 -0.6760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76601 1.2835 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76602 0.9010 1.1684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76603 0.2187 -1.3385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76604 -1.2287 -0.9446 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76605 -1.6226 -2.3919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76606 -0.8348 0.5028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76607 -2.6760 -0.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76608 -3.7409 -1.6071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76609 -5.1882 -1.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76610 -5.5707 0.2373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76611 -4.5059 1.2937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76612 -3.0586 0.8998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76613 -1.9937 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76614 -0.9289 3.0127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76615 1 2 1 0
76616 2 3 1 0
76617 2 4 1 0
76618 2 5 1 0
76619 5 6 1 0
76620 6 7 1 0
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76624 10 11 2 0
76625 10 12 2 0
76626 10 13 1 0
76627 13 14 2 0
76628 14 15 1 0
76629 15 16 2 0
76630 16 17 1 0
76631 17 18 2 0
76632 18 19 1 0
76633 19 20 3 0
76634 18 13 1 0
76635 M END
76636 $$$$
76637
76638 RDKit 2D
76639
76640 21 21 0 0 0 0 0 0 0 0999 V2000
76641 7.9637 -1.3201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76642 6.4878 -1.0522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76643 5.9819 0.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76644 4.5061 0.6279 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
76645 4.2381 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76646 4.7740 2.1038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76647 3.0302 0.8959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76648 2.0602 -0.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76649 0.5843 0.0197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76650 -0.3857 -1.1245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76651 -1.8615 -0.8566 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76652 -2.1295 -2.3324 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76653 -1.5936 0.6193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76654 -3.3374 -0.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76655 -4.3074 -1.7328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76656 -5.7833 -1.4648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76657 -6.2891 -0.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76658 -5.3192 1.0915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76659 -3.8433 0.8235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76660 -2.8733 1.9677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76661 -1.9033 3.1118 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76662 1 2 1 0
76663 2 3 1 0
76664 3 4 1 0
76665 4 5 1 0
76666 4 6 1 0
76667 4 7 1 0
76668 7 8 1 0
76669 8 9 1 0
76670 9 10 1 0
76671 10 11 1 0
76672 11 12 2 0
76673 11 13 2 0
76674 11 14 1 0
76675 14 15 2 0
76676 15 16 1 0
76677 16 17 2 0
76678 17 18 1 0
76679 18 19 2 0
76680 19 20 1 0
76681 20 21 3 0
76682 19 14 1 0
76683 M END
76684 $$$$
76685
76686 RDKit 2D
76687
76688 20 20 0 0 0 0 0 0 0 0999 V2000
76689 4.2087 -1.6217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76690 4.4089 -0.1351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76691 4.6092 1.3515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76692 5.8955 -0.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76693 2.9224 0.0651 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
76694 3.1226 1.5517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76695 2.7221 -1.4214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76696 1.4358 0.2654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76697 0.5191 -0.9219 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76698 -0.9675 -0.7217 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76699 -1.1677 -2.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76700 -0.7673 0.7649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76701 -2.4541 -0.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76702 -3.3708 -1.7087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76703 -4.8573 -1.5085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76704 -5.4272 -0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76705 -4.5105 1.0663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76706 -3.0240 0.8661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76707 -2.1073 2.0534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76708 -1.1906 3.2407 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76709 1 2 1 0
76710 2 3 1 0
76711 2 4 1 0
76712 2 5 1 0
76713 5 6 1 0
76714 5 7 1 0
76715 5 8 1 0
76716 8 9 1 0
76717 9 10 1 0
76718 10 11 2 0
76719 10 12 2 0
76720 10 13 1 0
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76722 14 15 1 0
76723 15 16 2 0
76724 16 17 1 0
76725 17 18 2 0
76726 18 19 1 0
76727 19 20 3 0
76728 18 13 1 0
76729 M END
76730 $$$$
76731
76732 RDKit 2D
76733
76734 17 17 0 0 0 0 0 0 0 0999 V2000
76735 4.0291 1.4033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76736 3.7872 -0.0770 0.0000 Si 0 0 0 0 0 4 0 0 0 0 0 0
76737 3.5452 -1.5574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76738 5.2675 -0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76739 2.3068 0.1649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76740 1.3571 -0.9961 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76741 -0.1233 -0.7541 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76742 -0.3652 -2.2345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76743 0.1187 0.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76744 -1.6036 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76745 -2.5533 -1.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76746 -4.0337 -1.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76747 -4.5643 -0.0282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76748 -3.6146 1.1328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76749 -2.1342 0.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76750 -1.1845 2.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76751 -0.2348 3.2129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76752 1 2 1 0
76753 2 3 1 0
76754 2 4 1 0
76755 2 5 1 0
76756 5 6 1 0
76757 6 7 1 0
76758 7 8 2 0
76759 7 9 2 0
76760 7 10 1 0
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76762 11 12 1 0
76763 12 13 2 0
76764 13 14 1 0
76765 14 15 2 0
76766 15 16 1 0
76767 16 17 3 0
76768 15 10 1 0
76769 M END
76770 $$$$
76771
76772 RDKit 2D
76773
76774 18 18 0 0 0 0 0 0 0 0999 V2000
76775 -4.1792 -2.5846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76776 -3.5370 -1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76777 -2.0419 -1.1074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76778 -1.3997 0.2482 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76779 -2.2526 1.4821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76780 -3.7477 1.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76781 -4.6005 2.5944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76782 0.0953 0.3698 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76783 -0.0263 1.8649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76784 0.2170 -1.1253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76785 1.5904 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76786 2.2326 1.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76787 3.7276 1.9686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76788 4.5805 0.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76789 3.9383 -0.6209 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76790 2.4433 -0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76791 1.8011 -2.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76792 1.1589 -3.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76793 1 2 1 0
76794 2 3 1 0
76795 3 4 1 0
76796 4 5 1 0
76797 5 6 1 0
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76799 4 8 1 0
76800 8 9 2 0
76801 8 10 2 0
76802 8 11 1 0
76803 11 12 2 0
76804 12 13 1 0
76805 13 14 2 0
76806 14 15 1 0
76807 15 16 2 0
76808 16 17 1 0
76809 17 18 3 0
76810 16 11 1 0
76811 M END
76812 $$$$
76813
76814 RDKit 2D
76815
76816 18 18 0 0 0 0 0 0 0 0999 V2000
76817 7.9985 0.1776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76818 6.5737 0.6468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76819 5.4551 -0.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76820 4.0303 0.1166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76821 2.9117 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76822 1.4869 -0.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76823 0.3683 -1.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76824 -1.0565 -0.9438 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76825 -1.5256 -2.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76826 -0.5874 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76827 -2.4813 -0.4747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76828 -3.5999 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76829 -5.0247 -1.0049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76830 -5.3308 0.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76831 -4.2121 1.4629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76832 -2.7874 0.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76833 -1.6687 1.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76834 -0.5501 2.9924 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76835 1 2 1 0
76836 2 3 1 0
76837 3 4 1 0
76838 4 5 1 0
76839 5 6 1 0
76840 6 7 1 0
76841 7 8 1 0
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76844 8 11 1 0
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76846 12 13 1 0
76847 13 14 2 0
76848 14 15 1 0
76849 15 16 2 0
76850 16 17 1 0
76851 17 18 3 0
76852 16 11 1 0
76853 M END
76854 $$$$
76855
76856 RDKit 2D
76857
76858 25 25 0 0 0 0 0 0 0 0999 V2000
76859 6.4130 1.5635 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
76860 4.9134 1.5261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76861 4.1312 2.8060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76862 4.1961 0.2087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76863 4.9783 -1.0712 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76864 2.6966 0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76865 1.9144 1.4512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76866 1.9792 -1.1461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76867 2.7614 -2.4260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76868 0.4797 -1.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76869 -0.3025 0.0964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76870 -0.2376 -2.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76871 0.5445 -3.7808 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
76872 -1.7372 -2.5383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76873 -2.5194 -1.2584 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76874 -3.7993 -2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76875 -1.2395 -0.4762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76876 -3.3016 0.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76877 -4.8011 -0.0159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76878 -5.5833 1.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76879 -4.8660 2.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76880 -3.3664 2.6188 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76881 -2.5842 1.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76882 -1.0847 1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76883 0.4148 1.4138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76884 1 2 1 0
76885 2 3 1 0
76886 2 4 1 0
76887 4 5 1 0
76888 4 6 1 0
76889 6 7 1 0
76890 6 8 1 0
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76895 12 13 1 0
76896 12 14 1 0
76897 14 15 1 0
76898 15 16 2 0
76899 15 17 2 0
76900 15 18 1 0
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76904 21 22 1 0
76905 22 23 2 0
76906 23 24 1 0
76907 24 25 3 0
76908 23 18 1 0
76909 M END
76910 $$$$
76911
76912 RDKit 2D
76913
76914 25 25 0 0 0 0 0 0 0 0999 V2000
76915 4.6032 3.2715 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
76916 4.2276 1.8193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76917 5.2974 0.7679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76918 2.7821 1.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76919 1.7123 2.4699 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76920 2.4065 -0.0337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76921 3.4763 -1.0851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76922 0.9610 -0.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76923 -0.1088 0.6169 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76924 0.5854 -1.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76925 -0.8600 -2.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76926 -1.9299 -1.2361 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76927 -2.9813 -2.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76928 -0.8785 -0.1663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76929 -2.9997 -0.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76930 -4.4452 -0.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76931 -5.5150 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76932 -5.1394 1.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76933 -3.6939 2.3189 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76934 -2.6241 1.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76935 -1.1786 1.6683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76936 0.2668 2.0691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76937 1.6553 -2.9381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76938 3.1007 -2.5373 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
76939 1.2796 -4.3903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76940 1 2 1 0
76941 2 3 1 0
76942 2 4 1 0
76943 4 5 1 0
76944 4 6 1 0
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76955 16 17 1 0
76956 17 18 2 0
76957 18 19 1 0
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76961 10 23 1 0
76962 23 24 1 0
76963 23 25 1 0
76964 20 15 1 0
76965 M END
76966 $$$$
76967
76968 RDKit 2D
76969
76970 25 25 0 0 0 0 0 0 0 0999 V2000
76971 3.1182 4.0704 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
76972 1.9735 3.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76973 0.5616 3.6077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76974 2.2406 1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76975 3.6524 1.1183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76976 1.0959 0.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76977 -0.3160 1.1623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76978 1.3630 -0.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76979 0.2183 -1.7897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76980 -1.1935 -1.2831 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
76981 -1.7002 -2.6949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76982 -0.6869 0.1288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
76983 -2.6054 -0.7764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76984 -3.7501 -1.7457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76985 -5.1619 -1.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76986 -5.4291 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76987 -4.2843 1.2063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76988 -2.8725 0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76989 -1.7278 1.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76990 -0.5831 2.6383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76991 2.7748 -1.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76992 3.9195 -0.3577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76993 3.0420 -2.8031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
76994 4.4538 -3.3098 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
76995 1.8972 -3.7724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
76996 1 2 1 0
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77000 4 6 1 0
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77015 8 21 1 0
77016 21 22 1 0
77017 21 23 1 0
77018 23 24 1 0
77019 23 25 1 0
77020 18 13 1 0
77021 M END
77022 $$$$
77023
77024 RDKit 2D
77025
77026 15 15 0 0 0 0 0 0 0 0999 V2000
77027 5.3482 0.4549 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77028 4.2886 -0.6068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77029 2.8393 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77030 1.7797 -1.2817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77031 0.3304 -0.8949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77032 -0.0564 -2.3442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77033 0.7172 0.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77034 -1.1189 -0.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77035 -2.1785 -1.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77036 -3.6278 -1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77037 -4.0174 0.2655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77038 -2.9578 1.3272 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77039 -1.5085 0.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77040 -0.4489 2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77041 0.6107 3.0638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77042 1 2 1 0
77043 2 3 1 0
77044 3 4 1 0
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77048 5 8 1 0
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77051 10 11 2 0
77052 11 12 1 0
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77054 13 14 1 0
77055 14 15 3 0
77056 13 8 1 0
77057 M END
77058 $$$$
77059
77060 RDKit 2D
77061
77062 14 14 0 0 0 0 0 0 0 0999 V2000
77063 4.6954 -0.3113 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77064 3.2268 -0.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77065 2.2284 -1.1259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77066 0.7597 -0.8211 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77067 0.4548 -2.2897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77068 1.0646 0.6476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77069 -0.7090 -0.5162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77070 -1.7074 -1.6357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77071 -3.1760 -1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77072 -3.6464 0.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77073 -2.6480 1.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77074 -1.1793 0.9082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77075 -0.1810 2.0277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77076 0.8174 3.1472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77077 1 2 1 0
77078 2 3 1 0
77079 3 4 1 0
77080 4 5 2 0
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77086 10 11 1 0
77087 11 12 2 0
77088 12 13 1 0
77089 13 14 3 0
77090 12 7 1 0
77091 M END
77092 $$$$
77093
77094 RDKit 2D
77095
77096 17 17 0 0 0 0 0 0 0 0999 V2000
77097 -3.8429 -1.6883 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77098 -2.3612 -1.4549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77099 -1.8225 -0.0550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77100 -2.7655 1.1115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77101 -4.2472 0.8781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77102 -2.2267 2.5114 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77103 -0.3407 0.1784 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77104 -0.5741 1.6601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77105 -0.1073 -1.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77106 1.1410 0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77107 1.6797 1.8117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77108 3.1615 2.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77109 4.1045 0.8786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77110 3.5657 -0.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77111 2.0840 -0.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77112 1.5453 -2.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77113 1.0065 -3.5545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77114 1 2 1 0
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77130 15 10 1 0
77131 M END
77132 $$$$
77133
77134 RDKit 2D
77135
77136 17 17 0 0 0 0 0 0 0 0999 V2000
77137 6.2517 -0.1494 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77138 4.8116 0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77139 3.7282 -0.7675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77140 2.2881 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77141 1.9312 1.1089 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77142 1.2047 -1.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77143 -0.2354 -0.9661 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77144 -0.6549 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77145 0.1840 0.4741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77146 -1.6756 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77147 -2.7589 -1.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77148 -4.1991 -1.1647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77149 -4.5559 0.2922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77150 -3.4726 1.3297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77151 -2.0324 0.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77152 -0.9491 1.9478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77153 0.1342 2.9853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77154 1 2 1 0
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77168 15 16 1 0
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77170 15 10 1 0
77171 M END
77172 $$$$
77173
77174 RDKit 2D
77175
77176 17 17 0 0 0 0 0 0 0 0999 V2000
77177 3.7326 2.3717 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77178 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77179 2.3739 0.1572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77180 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77181 3.6123 -2.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77182 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77183 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77184 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77185 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77186 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77187 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77188 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77189 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77190 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77191 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77192 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77193 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77194 1 2 1 0
77195 2 3 1 0
77196 3 4 1 0
77197 4 5 2 0
77198 4 6 1 0
77199 6 7 1 0
77200 7 8 2 0
77201 7 9 2 0
77202 7 10 1 0
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77204 11 12 1 0
77205 12 13 2 0
77206 13 14 1 0
77207 14 15 2 0
77208 15 16 1 0
77209 16 17 3 0
77210 15 10 1 0
77211 M END
77212 $$$$
77213
77214 RDKit 2D
77215
77216 17 17 0 0 0 0 0 0 0 0999 V2000
77217 3.7326 2.3717 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77218 3.6925 0.8722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77219 2.3739 0.1572 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77220 2.3338 -1.3423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77221 3.6123 -2.1267 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77222 1.0152 -2.0573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77223 -0.2633 -1.2728 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77224 -1.0478 -2.5514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77225 0.5211 0.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77226 -1.5419 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77227 -2.8605 -1.2034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77228 -4.1390 -0.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77229 -4.0989 1.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77230 -2.7803 1.7955 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77231 -1.5018 1.0111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77232 -0.1832 1.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77233 1.1354 2.4411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77234 1 2 1 0
77235 2 3 1 0
77236 3 4 1 0
77237 4 5 1 0
77238 4 6 2 3
77239 6 7 1 0
77240 7 8 2 0
77241 7 9 2 0
77242 7 10 1 0
77243 10 11 2 0
77244 11 12 1 0
77245 12 13 2 0
77246 13 14 1 0
77247 14 15 2 0
77248 15 16 1 0
77249 16 17 3 0
77250 15 10 1 0
77251 M END
77252 $$$$
77253
77254 RDKit 2D
77255
77256 21 22 0 0 0 0 0 0 0 0999 V2000
77257 -7.5180 -1.3305 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77258 -6.1757 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77259 -6.0844 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77260 -4.7421 1.5058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77261 -3.4912 0.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77262 -2.1489 1.3476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77263 -0.8979 0.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77264 0.4444 1.1894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77265 1.6954 0.3617 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77266 0.8677 -0.8892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77267 2.5231 1.6127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77268 2.9463 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77269 2.8550 -1.9632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77270 4.1060 -2.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77271 5.4483 -2.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77272 5.5396 -0.6241 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77273 4.2886 0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77274 4.3799 1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77275 4.4713 3.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77276 -3.5825 -0.8191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77277 -4.9248 -1.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77278 1 2 1 0
77279 2 3 2 0
77280 3 4 1 0
77281 4 5 2 0
77282 5 6 1 0
77283 6 7 1 0
77284 7 8 1 0
77285 8 9 1 0
77286 9 10 2 0
77287 9 11 2 0
77288 9 12 1 0
77289 12 13 2 0
77290 13 14 1 0
77291 14 15 2 0
77292 15 16 1 0
77293 16 17 2 0
77294 17 18 1 0
77295 18 19 3 0
77296 5 20 1 0
77297 20 21 2 0
77298 21 2 1 0
77299 17 12 1 0
77300 M END
77301 $$$$
77302
77303 RDKit 2D
77304
77305 20 21 0 0 0 0 0 0 0 0999 V2000
77306 -7.0936 -0.3463 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77307 -5.6032 -0.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77308 -5.0042 1.1979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77309 -3.5137 1.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77310 -2.6222 0.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77311 -1.1318 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77312 -0.2403 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77313 1.2502 -0.7081 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77314 1.0813 0.7824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77315 1.4191 -2.1986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77316 2.7406 -0.5392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77317 3.6321 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77318 5.1226 -1.5766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77319 5.7216 -0.2014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77320 4.8301 1.0049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77321 3.3396 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77322 2.4481 2.0423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77323 1.5566 3.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77324 -3.2212 -1.2148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77325 -4.7117 -1.3837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77326 1 2 1 0
77327 2 3 2 0
77328 3 4 1 0
77329 4 5 2 0
77330 5 6 1 0
77331 6 7 1 0
77332 7 8 1 0
77333 8 9 2 0
77334 8 10 2 0
77335 8 11 1 0
77336 11 12 2 0
77337 12 13 1 0
77338 13 14 2 0
77339 14 15 1 0
77340 15 16 2 0
77341 16 17 1 0
77342 17 18 3 0
77343 5 19 1 0
77344 19 20 2 0
77345 20 2 1 0
77346 16 11 1 0
77347 M END
77348 $$$$
77349
77350 RDKit 2D
77351
77352 23 24 0 0 0 0 0 0 0 0999 V2000
77353 -6.8638 -1.2788 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77354 -5.4573 -0.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77355 -5.2054 0.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77356 -3.7989 1.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77357 -2.6442 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77358 -1.2377 0.8062 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77359 -0.7165 -0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77360 -1.7590 2.2127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77361 0.1688 1.3275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77362 0.4207 2.8062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77363 1.3235 0.3700 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77364 0.3660 -0.7847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77365 2.2809 1.5247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77366 2.4781 -0.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77367 2.2263 -2.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77368 3.3810 -3.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77369 4.7875 -2.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77370 5.0393 -1.0237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77371 3.8847 -0.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77372 4.1365 1.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77373 4.3884 2.8912 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77374 -2.8961 -1.1937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77375 -4.3026 -1.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77376 1 2 1 0
77377 2 3 2 0
77378 3 4 1 0
77379 4 5 2 0
77380 5 6 1 0
77381 6 7 2 0
77382 6 8 2 0
77383 6 9 1 0
77384 9 10 1 0
77385 9 11 1 0
77386 11 12 2 0
77387 11 13 2 0
77388 11 14 1 0
77389 14 15 2 0
77390 15 16 1 0
77391 16 17 2 0
77392 17 18 1 0
77393 18 19 2 0
77394 19 20 1 0
77395 20 21 3 0
77396 5 22 1 0
77397 22 23 2 0
77398 23 2 1 0
77399 19 14 1 0
77400 M END
77401 $$$$
77402
77403 RDKit 2D
77404
77405 23 24 0 0 0 0 0 0 0 0999 V2000
77406 7.8249 -0.6567 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77407 6.3567 -0.3494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77408 5.3565 -1.4673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77409 3.8883 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77410 3.4203 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77411 1.9521 0.5724 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77412 2.2594 2.0406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77413 1.6449 -0.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77414 0.4839 0.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77415 -0.5163 -0.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77416 -1.9845 0.0691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77417 -1.6772 1.5373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77418 -2.2917 -1.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77419 -3.4526 0.3764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77420 -3.9206 1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77421 -5.3888 2.1088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77422 -6.3890 0.9909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77423 -5.9210 -0.4342 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77424 -4.4528 -0.7415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77425 -3.9849 -2.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77426 -3.5169 -3.5917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77427 4.4205 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77428 5.8887 1.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77429 1 2 1 0
77430 2 3 2 0
77431 3 4 1 0
77432 4 5 2 0
77433 5 6 1 0
77434 6 7 2 0
77435 6 8 2 0
77436 6 9 1 0
77437 9 10 1 0
77438 10 11 1 0
77439 11 12 2 0
77440 11 13 2 0
77441 11 14 1 0
77442 14 15 2 0
77443 15 16 1 0
77444 16 17 2 0
77445 17 18 1 0
77446 18 19 2 0
77447 19 20 1 0
77448 20 21 3 0
77449 5 22 1 0
77450 22 23 2 0
77451 23 2 1 0
77452 19 14 1 0
77453 M END
77454 $$$$
77455
77456 RDKit 2D
77457
77458 22 22 0 0 0 0 0 0 0 0999 V2000
77459 0.3625 -2.5481 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77460 0.3230 -1.0487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77461 -0.9954 -0.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77462 -2.2742 -1.1171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77463 -3.5925 -0.4016 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77464 -4.8714 -1.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77465 -6.1897 -0.4701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77466 -7.4685 -1.2541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77467 -3.6321 1.0978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77468 -4.9504 1.8134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77469 -4.9900 3.3128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77470 1.6018 -0.2647 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77471 0.8178 1.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77472 2.3858 -1.5435 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77473 2.8806 0.5193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77474 2.8411 2.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77475 4.1199 2.8027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77476 5.4383 2.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77477 5.4778 0.5877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77478 4.1990 -0.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77479 4.2385 -1.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77480 4.2780 -3.1952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77481 1 2 1 0
77482 2 3 1 0
77483 3 4 1 0
77484 4 5 1 0
77485 5 6 1 0
77486 6 7 1 0
77487 7 8 1 0
77488 5 9 1 0
77489 9 10 1 0
77490 10 11 1 0
77491 2 12 1 0
77492 12 13 2 0
77493 12 14 2 0
77494 12 15 1 0
77495 15 16 2 0
77496 16 17 1 0
77497 17 18 2 0
77498 18 19 1 0
77499 19 20 2 0
77500 20 21 1 0
77501 21 22 3 0
77502 20 15 1 0
77503 M END
77504 $$$$
77505
77506 RDKit 2D
77507
77508 22 22 0 0 0 0 0 0 0 0999 V2000
77509 5.5580 3.4592 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77510 4.2704 2.6897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77511 4.2930 1.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77512 3.0054 0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77513 3.0280 -1.0795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77514 4.3382 -1.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77515 5.6258 -1.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77516 6.9360 -1.7706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77517 1.7404 -1.8490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77518 0.4302 -1.1186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77519 -0.8573 -1.8881 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77520 -2.1675 -1.1578 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77521 -2.8979 -2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77522 -1.4372 0.1524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77523 -3.4777 -0.4275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77524 -4.7653 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77525 -6.0755 -0.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77526 -6.0981 1.0332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77527 -4.8105 1.8027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77528 -3.5003 1.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77529 -2.2128 1.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77530 -0.9252 2.6113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77531 1 2 1 0
77532 2 3 1 0
77533 3 4 1 0
77534 4 5 1 0
77535 5 6 1 0
77536 6 7 1 0
77537 7 8 1 0
77538 5 9 1 0
77539 9 10 1 0
77540 10 11 1 0
77541 11 12 1 0
77542 12 13 2 0
77543 12 14 2 0
77544 12 15 1 0
77545 15 16 2 0
77546 16 17 1 0
77547 17 18 2 0
77548 18 19 1 0
77549 19 20 2 0
77550 20 21 1 0
77551 21 22 3 0
77552 20 15 1 0
77553 M END
77554 $$$$
77555
77556 RDKit 2D
77557
77558 16 16 0 0 0 0 0 0 0 0999 V2000
77559 -2.1577 -1.8781 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77560 -1.8362 -0.4129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77561 -2.9443 0.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77562 -4.3739 0.1439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77563 -5.4820 1.1549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77564 -0.4066 0.0412 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77565 -0.8607 1.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77566 0.0476 -1.3884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77567 1.0230 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77568 1.3445 1.9605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77569 2.7741 2.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77570 3.8822 1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77571 3.5607 -0.0615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77572 2.1311 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77573 1.8096 -1.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77574 1.4881 -3.4459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77575 1 2 1 0
77576 2 3 1 0
77577 3 4 1 0
77578 4 5 1 0
77579 2 6 1 0
77580 6 7 2 0
77581 6 8 2 0
77582 6 9 1 0
77583 9 10 2 0
77584 10 11 1 0
77585 11 12 2 0
77586 12 13 1 0
77587 13 14 2 0
77588 14 15 1 0
77589 15 16 3 0
77590 14 9 1 0
77591 M END
77592 $$$$
77593
77594 RDKit 2D
77595
77596 16 16 0 0 0 0 0 0 0 0999 V2000
77597 6.3728 0.0408 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77598 4.9249 0.4328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77599 3.8615 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77600 2.4136 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77601 1.3502 -1.2908 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77602 -0.0977 -0.8988 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77603 -0.4897 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77604 0.2944 0.5491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77605 -1.5455 -0.5068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77606 -2.6090 -1.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77607 -4.0569 -1.1726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77608 -4.4413 0.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77609 -3.3778 1.3352 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77610 -1.9300 0.9432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77611 -0.8665 2.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77612 0.1970 3.0589 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77613 1 2 1 0
77614 2 3 1 0
77615 3 4 1 0
77616 4 5 1 0
77617 5 6 1 0
77618 6 7 2 0
77619 6 8 2 0
77620 6 9 1 0
77621 9 10 2 0
77622 10 11 1 0
77623 11 12 2 0
77624 12 13 1 0
77625 13 14 2 0
77626 14 15 1 0
77627 15 16 3 0
77628 14 9 1 0
77629 M END
77630 $$$$
77631
77632 RDKit 2D
77633
77634 19 19 0 0 0 0 0 0 0 0999 V2000
77635 -0.6543 -2.1510 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77636 -0.4869 -0.6603 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77637 -1.6942 0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77638 -3.0688 -0.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77639 -4.2760 0.5198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77640 -5.6506 -0.0806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77641 -6.8579 0.8096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77642 -8.2325 0.2092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77643 0.8877 -0.0599 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77644 0.2873 1.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77645 1.4881 -1.4345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77646 2.2623 0.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77647 2.4296 2.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77648 3.8042 2.6315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77649 5.0115 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77650 4.8441 0.2506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77651 3.4695 -0.3498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77652 3.3022 -1.8404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77653 3.1348 -3.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77654 1 2 1 0
77655 2 3 1 0
77656 3 4 1 0
77657 4 5 1 0
77658 5 6 1 0
77659 6 7 1 0
77660 7 8 1 0
77661 2 9 1 0
77662 9 10 2 0
77663 9 11 2 0
77664 9 12 1 0
77665 12 13 2 0
77666 13 14 1 0
77667 14 15 2 0
77668 15 16 1 0
77669 16 17 2 0
77670 17 18 1 0
77671 18 19 3 0
77672 17 12 1 0
77673 M END
77674 $$$$
77675
77676 RDKit 2D
77677
77678 19 19 0 0 0 0 0 0 0 0999 V2000
77679 -6.0026 1.6746 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77680 -4.5309 1.9645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77681 -3.5440 0.8349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77682 -2.0723 1.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77683 -1.0853 -0.0048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77684 -1.5701 -1.4243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77685 -3.0418 -1.7142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77686 -3.5266 -3.1337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77687 0.3864 0.2852 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77688 0.0965 1.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77689 0.6763 -1.1865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77690 1.8581 0.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77691 2.3429 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77692 3.8146 2.2845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77693 4.8015 1.1549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77694 4.3167 -0.2646 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77695 2.8450 -0.5545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77696 2.3603 -1.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77697 1.8755 -3.3935 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77698 1 2 1 0
77699 2 3 1 0
77700 3 4 1 0
77701 4 5 1 0
77702 5 6 1 0
77703 6 7 1 0
77704 7 8 1 0
77705 5 9 1 0
77706 9 10 2 0
77707 9 11 2 0
77708 9 12 1 0
77709 12 13 2 0
77710 13 14 1 0
77711 14 15 2 0
77712 15 16 1 0
77713 16 17 2 0
77714 17 18 1 0
77715 18 19 3 0
77716 17 12 1 0
77717 M END
77718 $$$$
77719
77720 RDKit 2D
77721
77722 19 19 0 0 0 0 0 0 0 0999 V2000
77723 8.6686 0.8376 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77724 7.5185 -0.1253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77725 6.1095 0.3892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77726 4.9594 -0.5737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77727 3.5504 -0.0592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77728 2.4003 -1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77729 0.9913 -0.5076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77730 -0.1588 -1.4705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77731 -1.5678 -0.9560 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77732 -2.0823 -2.3650 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77733 -1.0532 0.4530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77734 -2.9768 -0.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77735 -4.1269 -1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77736 -5.5359 -0.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77737 -5.7948 0.5877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77738 -4.6446 1.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77739 -3.2357 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77740 -2.0856 1.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77741 -0.9355 2.9619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77742 1 2 1 0
77743 2 3 1 0
77744 3 4 1 0
77745 4 5 1 0
77746 5 6 1 0
77747 6 7 1 0
77748 7 8 1 0
77749 8 9 1 0
77750 9 10 2 0
77751 9 11 2 0
77752 9 12 1 0
77753 12 13 2 0
77754 13 14 1 0
77755 14 15 2 0
77756 15 16 1 0
77757 16 17 2 0
77758 17 18 1 0
77759 18 19 3 0
77760 17 12 1 0
77761 M END
77762 $$$$
77763
77764 RDKit 2D
77765
77766 16 16 0 0 0 0 0 0 0 0999 V2000
77767 3.9020 0.8100 0.0000 R 0 0 0 0 0 0 0 0 0 0 0 0
77768 2.8432 -0.2525 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77769 1.7807 0.8064 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77770 3.9057 -1.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77771 1.7844 -1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77772 0.3348 -0.9292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
77773 -0.0509 -2.3788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77774 0.7205 0.5203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
77775 -1.1147 -0.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77776 -2.1736 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77777 -3.6231 -1.2203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77778 -4.0139 0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77779 -2.9551 1.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77780 -1.5055 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77781 -0.4467 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
77782 0.6121 3.0297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
77783 1 2 1 0
77784 2 3 2 0
77785 2 4 2 0
77786 2 5 1 0
77787 5 6 1 0
77788 6 7 2 0
77789 6 8 2 0
77790 6 9 1 0
77791 9 10 2 0
77792 10 11 1 0
77793 11 12 2 0
77794 12 13 1 0
77795 13 14 2 0
77796 14 15 1 0
77797 15 16 3 0
77798 14 9 1 0
77799 M END
77800 $$$$