Mercurial > repos > bgruening > sucos_docking_scoring

comparison test-data/cluster3.sdf @ 0:f8f53668d5a2 draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/sucos commit ef86cfa5f7ab5043de420511211579d03df58645"
author bgruening
date Wed, 02 Oct 2019 12:58:43 -0400
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-1:000000000000 0:f8f53668d5a2
1
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514 20 9 1 0
515 20 19 1 0
516 M END
517 $$$$
518
519 RDKit 3D
520
521 16 18 0 0 0 0 0 0 0 0999 V2000
522 20.6710 12.3670 19.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
523 20.3560 11.0080 19.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
524 20.7970 10.1550 20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
525 21.5490 10.6510 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
526 21.8550 12.0130 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
527 21.4090 12.8650 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
528 20.2040 13.2140 18.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
529 18.9460 13.0790 18.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
530 19.8500 14.9600 16.8550 S 0 0 0 0 0 0 0 0 0 0 0 0
531 20.8860 14.2450 18.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
532 18.5460 13.9340 17.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
533 21.9520 9.8170 22.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
534 22.6670 10.2610 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
535 23.0100 11.6160 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
536 22.5970 12.5050 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
537 23.0640 9.3990 24.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
538 2 1 2 0
539 3 2 1 0
540 4 3 2 0
541 5 4 1 0
542 6 1 1 0
543 6 5 2 0
544 7 1 1 0
545 8 7 1 0
546 10 9 1 0
547 10 7 2 0
548 11 9 1 0
549 11 8 2 0
550 12 4 1 0
551 13 12 2 0
552 14 13 1 0
553 15 5 1 0
554 15 14 2 0
555 16 13 1 0
556 M END
557 $$$$
558
559 RDKit 3D
560
561 14 16 0 0 0 0 0 0 0 0999 V2000
562 22.5850 11.1260 22.4670 C 0 0 1 0 0 0 0 0 0 0 0 0
563 22.4650 13.2910 21.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
564 21.5180 12.9300 23.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
565 23.1760 11.1930 21.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
566 22.7650 9.4680 24.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
567 22.1720 12.5670 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
568 21.3450 10.2690 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
569 23.5010 10.6150 23.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
570 23.0740 12.4520 20.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
571 23.7590 10.2030 20.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
572 21.3310 9.5780 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
573 23.5150 12.7690 19.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
574 24.2170 10.4950 19.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
575 24.1050 11.7710 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
576 4 1 1 0
577 6 3 2 0
578 6 2 1 0
579 6 1 1 0
580 1 7 1 6
581 8 5 1 0
582 8 1 1 0
583 9 4 2 0
584 9 2 1 0
585 10 4 1 0
586 11 7 1 0
587 11 5 1 0
588 12 9 1 0
589 13 10 2 0
590 14 13 1 0
591 14 12 2 0
592 M END
593 $$$$
594
595 RDKit 3D
596
597 18 20 0 0 0 0 0 0 0 0999 V2000
598 23.0640 11.1570 21.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
599 22.4100 11.1460 22.4090 C 0 0 1 0 0 0 0 0 0 0 0 0
600 23.7250 10.1530 20.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
601 21.1600 10.2940 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
602 24.2690 10.4280 19.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
603 23.5300 12.6970 19.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
604 21.1960 9.6620 23.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
605 24.1850 11.6950 18.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
606 20.4560 10.4360 24.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
607 22.6380 9.6050 24.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
608 19.1900 10.7600 24.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
609 20.9280 10.7000 26.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
610 23.3740 10.6570 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
611 22.0160 12.5960 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
612 21.3890 13.0490 23.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
613 22.3330 13.2670 21.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
614 22.9950 12.4010 20.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
615 18.6260 11.5710 25.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
616 2 1 1 0
617 3 1 2 0
618 2 4 1 6
619 5 3 1 0
620 7 4 1 0
621 8 5 2 0
622 8 6 1 0
623 7 9 1 1
624 10 7 1 0
625 11 9 1 0
626 12 9 2 0
627 13 10 1 0
628 13 2 1 0
629 14 2 1 0
630 15 14 2 0
631 16 14 1 0
632 17 16 1 0
633 17 6 2 0
634 17 1 1 0
635 18 11 1 0
636 M END
637 $$$$
638
639 RDKit 3D
640
641 18 20 0 0 0 0 0 0 0 0999 V2000
642 22.3040 13.8190 23.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
643 22.1100 12.5920 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
644 21.6750 9.8630 22.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
645 21.3470 12.1200 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
646 22.6540 11.6650 23.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
647 21.1410 10.7430 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
648 22.9440 9.3390 24.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
649 22.4280 10.2710 23.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
650 23.4620 12.1740 25.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
651 20.3110 10.2350 20.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
652 20.9600 10.1290 19.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
653 22.4150 10.4540 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
654 22.8520 11.5900 18.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
655 24.2190 11.8770 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
656 25.1550 11.0300 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
657 24.7320 9.8880 19.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
658 23.3660 9.6010 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
659 20.0560 11.3180 19.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
660 2 1 2 0
661 4 2 1 0
662 5 2 1 0
663 6 3 1 0
664 6 4 2 0
665 8 3 2 0
666 8 7 1 0
667 8 5 1 0
668 9 5 1 0
669 10 6 1 1
670 11 10 1 0
671 11 12 1 1
672 13 12 2 0
673 14 13 1 0
674 15 14 2 0
675 16 15 1 0
676 17 16 2 0
677 17 12 1 0
678 18 11 1 0
679 18 10 1 0
680 M END
681 $$$$
682
683 RDKit 3D
684
685 18 19 0 0 0 0 0 0 0 0999 V2000
686 21.7710 13.6180 23.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
687 20.4480 9.9120 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
688 21.9580 9.7750 22.5930 N 0 0 0 0 0 0 0 0 0 0 0 0
689 21.4410 10.6590 21.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
690 22.8560 9.3660 24.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
691 22.4110 10.2380 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
692 22.4690 11.5700 23.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
693 23.3020 12.1300 25.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
694 21.7010 12.4110 23.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
695 20.7420 11.8240 22.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
696 22.5740 11.2210 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
697 23.6120 10.1510 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
698 24.8600 10.7440 19.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
699 26.0870 10.6220 20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
700 27.2630 11.1540 19.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
701 27.2020 11.8150 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
702 25.9830 11.9410 17.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
703 24.8150 11.4010 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
704 4 2 1 6
705 4 3 1 0
706 6 5 1 0
707 6 3 2 0
708 7 6 1 0
709 8 7 1 0
710 9 1 2 0
711 9 7 1 0
712 10 4 1 0
713 10 9 1 0
714 11 4 1 0
715 12 11 1 0
716 13 12 1 0
717 14 13 2 0
718 15 14 1 0
719 16 15 2 0
720 17 16 1 0
721 18 13 1 0
722 18 17 2 0
723 M END
724 $$$$
725
726 RDKit 3D
727
728 19 21 0 0 0 0 0 0 0 0999 V2000
729 22.0940 13.5060 22.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
730 20.3830 9.5620 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
731 22.1270 9.6730 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
732 21.4940 10.3980 21.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
733 22.6380 9.3820 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
734 22.3980 10.1870 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
735 22.5000 11.5100 23.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
736 23.2840 12.0670 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
737 21.8820 12.3070 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
738 20.9130 11.7030 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
739 22.5070 10.7290 20.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
740 23.9330 10.4550 20.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
741 23.2540 9.4980 19.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
742 24.8290 11.4040 19.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
743 24.8820 11.4350 18.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
744 25.7300 12.3320 17.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
745 26.5150 13.2000 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
746 26.4580 13.1710 20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
747 25.6130 12.2730 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
748 4 2 1 6
749 4 3 1 0
750 6 5 1 0
751 6 3 2 0
752 7 6 1 0
753 8 7 1 0
754 9 7 1 0
755 9 1 2 0
756 10 4 1 0
757 10 9 1 0
758 11 4 1 0
759 12 11 1 0
760 13 12 1 0
761 11 13 1 6
762 12 14 1 6
763 15 14 2 0
764 16 15 1 0
765 17 16 2 0
766 18 17 1 0
767 19 18 2 0
768 19 14 1 0
769 M END
770 $$$$
771
772 RDKit 3D
773
774 16 17 0 0 0 0 0 0 0 0999 V2000
775 21.3640 10.5720 21.8100 C 0 0 1 0 0 0 0 0 0 0 0 0
776 22.5260 10.7940 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
777 21.7650 9.7570 22.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
778 20.8520 11.9280 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
779 20.2790 9.8280 21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
780 23.8090 10.3570 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
781 22.3130 11.4350 19.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
782 22.4050 10.1940 23.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
783 22.0020 12.7140 22.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
784 24.8880 10.5560 20.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
785 23.3940 11.6280 18.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
786 22.6430 11.8420 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
787 22.9320 9.2680 24.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
788 24.6750 11.1950 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
789 25.7040 11.4130 18.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
790 27.1050 11.3380 18.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
791 2 1 1 0
792 3 1 1 0
793 4 1 1 0
794 1 5 1 6
795 6 2 2 0
796 7 2 1 0
797 8 3 2 0
798 9 4 1 0
799 10 6 1 0
800 11 7 2 0
801 12 8 1 0
802 12 9 1 0
803 13 8 1 0
804 14 10 2 0
805 14 11 1 0
806 15 14 1 0
807 16 15 1 0
808 M END
809 $$$$
810
811 RDKit 3D
812
813 20 22 0 0 0 0 0 0 0 0999 V2000
814 21.9670 12.1590 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
815 22.0870 9.7810 22.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
816 21.7990 13.3470 22.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
817 21.7250 10.9910 21.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
818 22.4050 11.6040 23.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
819 22.4510 10.1860 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
820 22.8260 9.3810 24.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
821 22.7290 12.3950 24.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
822 20.2460 10.8230 21.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
823 19.8630 9.8830 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
824 18.5290 9.7390 19.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
825 17.5600 10.5330 20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
826 17.9210 11.4590 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
827 19.2540 11.6030 21.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
828 22.6070 11.2230 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
829 22.4200 12.3320 19.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
830 23.2410 12.5470 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
831 24.2630 11.6640 18.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
832 24.4610 10.5600 18.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
833 23.6360 10.3370 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
834 3 1 2 0
835 4 2 1 0
836 4 1 1 0
837 5 1 1 0
838 6 2 1 0
839 6 5 1 0
840 7 6 2 0
841 8 5 1 0
842 4 9 1 0
843 10 9 2 0
844 11 10 1 0
845 12 11 2 0
846 13 12 1 0
847 14 9 1 0
848 14 13 2 0
849 15 4 1 0
850 16 15 2 0
851 17 16 1 0
852 18 17 2 0
853 19 18 1 0
854 20 19 2 0
855 20 15 1 0
856 M END
857 $$$$
858
859 RDKit 3D
860
861 22 25 0 0 0 0 0 0 0 0999 V2000
862 23.9890 11.5960 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
863 25.3210 11.4640 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
864 25.6630 11.0960 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
865 24.6490 10.8840 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
866 23.3190 11.0270 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
867 22.9880 11.3810 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
868 22.2440 10.8070 21.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
869 20.8520 10.8680 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
870 19.8540 10.6460 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
871 20.0450 11.6270 23.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
872 20.9870 12.6610 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
873 22.3270 11.9770 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0
874 22.7770 11.3400 23.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
875 22.7260 10.0020 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
876 22.4730 9.6360 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
877 22.9310 9.1250 24.7980 N 0 0 0 0 0 0 0 0 0 0 0 0
878 27.0780 10.9870 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
879 27.5170 9.9760 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
880 28.7840 9.9640 21.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
881 29.6370 10.8810 21.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
882 29.2680 11.8600 20.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
883 28.0170 11.9450 20.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
884 2 1 2 0
885 3 2 1 0
886 4 3 2 0
887 5 4 1 0
888 6 5 2 0
889 6 1 1 0
890 7 5 1 6
891 8 7 1 0
892 9 8 1 0
893 10 9 1 0
894 11 10 1 0
895 12 11 1 1
896 12 7 1 0
897 13 12 1 0
898 14 13 1 0
899 15 7 1 0
900 15 14 2 0
901 16 14 1 0
902 17 3 1 0
903 18 17 2 0
904 19 18 1 0
905 20 19 2 0
906 21 20 1 0
907 22 17 1 0
908 22 21 2 0
909 M END
910 $$$$
911
912 RDKit 3D
913
914 19 21 0 0 0 0 0 0 0 0999 V2000
915 18.6790 10.8940 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
916 21.8760 9.6220 22.6190 N 0 0 0 0 0 0 0 0 0 0 0 0
917 19.3450 9.6270 21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
918 22.4790 11.8080 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
919 19.5140 11.7630 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
920 22.7100 9.2150 24.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
921 20.5550 9.7530 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
922 22.8590 10.7120 20.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
923 24.1020 10.1890 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
924 25.2620 10.3730 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
925 22.8630 11.5080 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
926 21.5800 10.5280 21.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
927 20.9500 11.9060 21.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
928 21.9600 12.7150 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
929 22.3230 10.0930 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
930 24.0040 11.6730 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
931 25.2010 11.1170 19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
932 21.7570 12.0240 18.8700 F 0 0 0 0 0 0 0 0 0 0 0 0
933 26.3200 11.2980 18.4090 F 0 0 0 0 0 0 0 0 0 0 0 0
934 3 1 1 0
935 5 1 1 0
936 7 3 1 0
937 9 8 2 0
938 10 9 1 0
939 11 8 1 0
940 12 7 1 0
941 12 8 1 6
942 12 2 1 0
943 13 12 1 0
944 13 5 1 1
945 14 13 1 0
946 14 4 1 0
947 15 6 1 0
948 15 2 2 0
949 15 4 1 0
950 16 11 2 0
951 17 10 2 0
952 17 16 1 0
953 18 11 1 0
954 19 17 1 0
955 M END
956 $$$$
957
958 RDKit 3D
959
960 16 17 0 0 0 0 0 0 0 0999 V2000
961 20.6950 9.9560 20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
962 22.2050 9.8930 22.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
963 23.0060 12.0970 24.2220 S 0 0 0 0 0 0 0 0 0 0 0 0
964 21.8910 10.6980 21.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
965 22.8690 9.5480 24.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
966 21.4800 12.1250 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
967 22.5630 12.8770 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
968 22.6270 10.3910 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
969 23.1060 10.7640 20.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
970 24.3720 10.2320 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
971 25.4690 10.3640 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
972 25.3420 11.0350 18.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
973 24.1030 11.5640 18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
974 23.0130 11.4340 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
975 21.8840 12.0230 18.8800 F 0 0 0 0 0 0 0 0 0 0 0 0
976 26.4280 11.2380 18.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
977 4 1 1 6
978 4 2 1 0
979 6 4 1 0
980 7 6 1 0
981 7 3 1 0
982 8 5 1 0
983 8 2 2 0
984 8 3 1 0
985 9 4 1 0
986 10 9 2 0
987 11 10 1 0
988 12 11 2 0
989 13 12 1 0
990 14 9 1 0
991 14 13 2 0
992 15 14 1 0
993 16 12 1 0
994 M END
995 $$$$
996
997 RDKit 3D
998
999 11 12 0 0 0 0 0 0 0 0999 V2000
1000 23.8920 10.9750 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1001 23.1430 9.6540 19.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
1002 23.7820 11.7530 20.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
1003 21.6770 9.8870 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1004 22.1750 12.7870 22.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
1005 22.3660 10.1400 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
1006 22.3180 11.9530 21.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
1007 21.5250 10.6490 21.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
1008 22.7380 9.3100 24.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
1009 21.9210 9.6990 22.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
1010 22.5620 11.8400 24.1130 S 0 0 0 0 0 0 0 0 0 0 0 0
1011 2 1 1 0
1012 3 1 1 0
1013 4 2 1 0
1014 7 3 1 1
1015 7 5 1 0
1016 8 4 1 6
1017 8 7 1 0
1018 9 6 1 0
1019 10 8 1 0
1020 10 6 2 0
1021 11 6 1 0
1022 11 5 1 0
1023 M END
1024 $$$$