Mercurial > repos > bgruening > ctb_im_cluster_butina_matrix
comparison test-data/screen_output2.sdf @ 0:0332c2ff19f2 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
| author | bgruening |
|---|---|
| date | Tue, 21 Jul 2020 05:25:09 -0400 |
| parents | |
| children |
comparison
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| -1:000000000000 | 0:0332c2ff19f2 |
|---|---|
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| 466 20 25 1 0 | |
| 467 21 22 1 0 | |
| 468 22 23 2 0 | |
| 469 23 24 1 0 | |
| 470 24 25 2 0 | |
| 471 M END | |
| 472 > <Name> (7) | |
| 473 2-24a | |
| 474 | |
| 475 > <Family> (7) | |
| 476 A | |
| 477 | |
| 478 > <PC_uM> (7) | |
| 479 0.120000 | |
| 480 | |
| 481 > <TG_uM> (7) | |
| 482 0.070000 | |
| 483 | |
| 484 > <RL_uM> (7) | |
| 485 0.630000 | |
| 486 | |
| 487 > <set> (7) | |
| 488 1 | |
| 489 | |
| 490 > <Similarity> (7) | |
| 491 0.75143843498273877 | |
| 492 | |
| 493 $$$$ | |
| 494 3-8 | |
| 495 RDKit 3D | |
| 496 | |
| 497 20 21 0 0 0 0 0 0 0 0999 V2000 | |
| 498 -3.0765 0.1894 0.7507 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 499 -3.1774 -1.0994 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 500 -2.1740 -1.8358 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 501 -0.9726 -1.2330 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 502 -0.7619 0.1115 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 503 -1.8777 0.7785 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 504 0.5345 0.7781 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 505 1.5021 0.7798 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 506 2.7304 1.4218 0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 507 3.0301 2.0603 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 508 2.0670 2.0606 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 509 0.8323 1.4283 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 510 -4.3834 -1.7062 0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 511 -1.8467 2.1262 0.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 512 4.5410 2.8338 -0.8225 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 513 -0.2335 -3.5330 -1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 514 0.1500 -2.0878 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 515 3.6950 1.4011 1.7685 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 516 3.8667 2.4514 2.4122 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 517 4.2739 0.3241 1.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 518 1 2 2 0 | |
| 519 1 6 1 0 | |
| 520 2 3 1 0 | |
| 521 2 13 1 0 | |
| 522 3 4 2 0 | |
| 523 4 5 1 0 | |
| 524 4 17 1 0 | |
| 525 5 6 2 0 | |
| 526 5 7 1 0 | |
| 527 6 14 1 0 | |
| 528 7 8 2 0 | |
| 529 7 12 1 0 | |
| 530 8 9 1 0 | |
| 531 9 10 2 0 | |
| 532 9 18 1 0 | |
| 533 10 11 1 0 | |
| 534 10 15 1 0 | |
| 535 11 12 2 0 | |
| 536 16 17 1 0 | |
| 537 18 19 2 0 | |
| 538 18 20 1 0 | |
| 539 M CHG 2 18 1 20 -1 | |
| 540 M END | |
| 541 > <Name> (8) | |
| 542 3-8 | |
| 543 | |
| 544 > <Family> (8) | |
| 545 A | |
| 546 | |
| 547 > <PC_uM> (8) | |
| 548 0.850000 | |
| 549 | |
| 550 > <TG_uM> (8) | |
| 551 0.013000 | |
| 552 | |
| 553 > <RL_uM> (8) | |
| 554 0.015000 | |
| 555 | |
| 556 > <set> (8) | |
| 557 0 | |
| 558 | |
| 559 > <Similarity> (8) | |
| 560 0.76733254994124556 | |
| 561 | |
| 562 $$$$ | |
| 563 4-4a | |
| 564 RDKit 3D | |
| 565 | |
| 566 22 23 0 0 0 0 0 0 0 0999 V2000 | |
| 567 -4.0888 -0.0523 1.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 568 -4.1450 -1.3048 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 569 -3.2594 -1.8428 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 570 -2.2378 -1.0622 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 571 -2.0850 0.2609 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 572 -3.0603 0.7114 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 573 -0.9818 1.1165 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 574 0.2705 1.0802 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 575 1.3406 1.8788 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 576 1.1334 2.7474 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 577 -0.1057 2.7983 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 578 -1.1545 1.9864 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 579 -5.1741 -2.0886 1.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 580 -3.0769 2.0120 1.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 581 2.3960 3.7807 -1.7849 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 582 -1.5968 -3.1127 -1.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 583 -1.2493 -1.6932 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 584 2.5748 1.8263 0.5507 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 585 3.2116 0.8141 0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 586 4.4319 0.6955 0.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 587 5.0498 1.7882 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 588 5.2920 -0.3573 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 589 1 2 2 0 | |
| 590 1 6 1 0 | |
| 591 2 3 1 0 | |
| 592 2 13 1 0 | |
| 593 3 4 2 0 | |
| 594 4 5 1 0 | |
| 595 4 17 1 0 | |
| 596 5 6 2 0 | |
| 597 5 7 1 0 | |
| 598 6 14 1 0 | |
| 599 7 8 2 0 | |
| 600 7 12 1 0 | |
| 601 8 9 1 0 | |
| 602 9 10 2 0 | |
| 603 9 18 1 0 | |
| 604 10 11 1 0 | |
| 605 10 15 1 0 | |
| 606 11 12 2 0 | |
| 607 16 17 1 0 | |
| 608 18 19 2 0 | |
| 609 19 20 1 0 | |
| 610 20 21 1 0 | |
| 611 20 22 1 0 | |
| 612 M END | |
| 613 > <Name> (9) | |
| 614 4-4a | |
| 615 | |
| 616 > <Family> (9) | |
| 617 A | |
| 618 | |
| 619 > <PC_uM> (9) | |
| 620 2.800000 | |
| 621 | |
| 622 > <TG_uM> (9) | |
| 623 0.310000 | |
| 624 | |
| 625 > <RL_uM> (9) | |
| 626 18.900000 | |
| 627 | |
| 628 > <set> (9) | |
| 629 0 | |
| 630 | |
| 631 > <Similarity> (9) | |
| 632 0.78485576923076927 | |
| 633 | |
| 634 $$$$ | |
| 635 4-4b | |
| 636 RDKit 3D | |
| 637 | |
| 638 22 23 0 0 0 0 0 0 0 0999 V2000 | |
| 639 -4.3282 -0.0848 -1.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 640 -4.4400 -1.3048 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 641 -3.5618 -1.8436 0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 642 -2.4866 -1.0991 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 643 -2.2738 0.1879 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 644 -3.2483 0.6418 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 645 -1.1128 1.0049 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 646 0.1186 0.8602 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 647 1.2399 1.6195 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 648 1.1105 2.5614 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 649 -0.1059 2.7196 1.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 650 -1.2090 1.9444 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 651 -5.5221 -2.0519 -1.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 652 -3.2077 1.9127 -1.5149 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 653 2.4435 3.5519 1.5224 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 654 -1.9133 -3.1062 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 655 -1.5077 -1.7293 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 656 2.4410 1.4314 -0.7115 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 657 3.2955 0.6263 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 658 4.5280 0.2988 -0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 659 5.4737 -0.5032 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 660 5.0538 0.9698 -1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 661 1 2 2 0 | |
| 662 1 6 1 0 | |
| 663 2 3 1 0 | |
| 664 2 13 1 0 | |
| 665 3 4 2 0 | |
| 666 4 5 1 0 | |
| 667 4 17 1 0 | |
| 668 5 6 2 0 | |
| 669 5 7 1 0 | |
| 670 6 14 1 0 | |
| 671 7 8 2 0 | |
| 672 7 12 1 0 | |
| 673 8 9 1 0 | |
| 674 9 10 2 0 | |
| 675 9 18 1 0 | |
| 676 10 11 1 0 | |
| 677 10 15 1 0 | |
| 678 11 12 2 0 | |
| 679 16 17 1 0 | |
| 680 18 19 2 0 | |
| 681 19 20 1 0 | |
| 682 20 21 1 0 | |
| 683 20 22 1 0 | |
| 684 M END | |
| 685 > <Name> (10) | |
| 686 4-4b | |
| 687 | |
| 688 > <Family> (10) | |
| 689 A | |
| 690 | |
| 691 > <PC_uM> (10) | |
| 692 10.600000 | |
| 693 | |
| 694 > <TG_uM> (10) | |
| 695 N/A | |
| 696 | |
| 697 > <RL_uM> (10) | |
| 698 3.500000 | |
| 699 | |
| 700 > <set> (10) | |
| 701 0 | |
| 702 | |
| 703 > <Similarity> (10) | |
| 704 0.77645659928656363 | |
| 705 | |
| 706 $$$$ | |
| 707 4-4c | |
| 708 RDKit 3D | |
| 709 | |
| 710 21 22 0 0 0 0 0 0 0 0999 V2000 | |
| 711 -3.7499 0.1983 1.4615 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 712 -4.0922 -1.0236 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 713 -3.3828 -1.7575 0.1994 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 714 -2.2407 -1.2232 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 715 -1.7917 0.0467 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 716 -2.6046 0.7155 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 717 -0.5572 0.6380 -0.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 718 0.6867 0.3710 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 719 1.8770 0.9285 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 720 1.8095 1.7515 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 721 0.5813 2.0291 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 722 -0.5933 1.4777 -1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 723 -5.2428 -1.5598 1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 724 -2.3228 2.0009 1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 725 3.2354 2.4473 -2.1943 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 726 -2.1012 -3.4107 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 727 -1.4577 -2.0719 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 728 3.1105 0.6122 0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 729 3.2175 1.2010 1.3283 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 730 4.3894 0.9415 1.9563 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 731 5.4374 0.1040 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 732 1 2 2 0 | |
| 733 1 6 1 0 | |
| 734 2 3 1 0 | |
| 735 2 13 1 0 | |
| 736 3 4 2 0 | |
| 737 4 5 1 0 | |
| 738 4 17 1 0 | |
| 739 5 6 2 0 | |
| 740 5 7 1 0 | |
| 741 6 14 1 0 | |
| 742 7 8 2 0 | |
| 743 7 12 1 0 | |
| 744 8 9 1 0 | |
| 745 9 10 2 0 | |
| 746 9 18 1 0 | |
| 747 10 11 1 0 | |
| 748 10 15 1 0 | |
| 749 11 12 2 0 | |
| 750 16 17 1 0 | |
| 751 18 19 2 0 | |
| 752 19 20 1 0 | |
| 753 20 21 1 0 | |
| 754 M END | |
| 755 > <Name> (11) | |
| 756 4-4c | |
| 757 | |
| 758 > <Family> (11) | |
| 759 A | |
| 760 | |
| 761 > <PC_uM> (11) | |
| 762 4.600000 | |
| 763 | |
| 764 > <TG_uM> (11) | |
| 765 N/A | |
| 766 | |
| 767 > <RL_uM> (11) | |
| 768 2.300000 | |
| 769 | |
| 770 > <set> (11) | |
| 771 1 | |
| 772 | |
| 773 > <Similarity> (11) | |
| 774 0.79537149817295982 | |
| 775 | |
| 776 $$$$ | |
| 777 4-10a | |
| 778 RDKit 3D | |
| 779 | |
| 780 23 24 0 0 0 0 0 0 0 0999 V2000 | |
| 781 -4.5425 -0.4007 -1.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 782 -4.6882 -1.6211 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 783 -3.7779 -2.2300 0.2302 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 784 -2.6288 -1.5593 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 785 -2.3775 -0.2769 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 786 -3.3943 0.2517 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 787 -1.1428 0.4658 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 788 0.0262 0.2420 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 789 1.2200 0.9331 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 790 1.2215 1.8881 0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 791 0.0672 2.1283 1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 792 -1.1053 1.4211 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 793 -5.8420 -2.2915 -0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 794 -3.3214 1.5283 -1.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 795 2.6419 2.8007 1.2331 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 796 -1.9062 -1.9990 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 797 -1.6615 -2.2964 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 798 2.3690 0.6983 -0.9532 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 799 2.8262 -0.4376 -0.7197 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 800 3.9450 -0.7423 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 801 4.5644 -2.0242 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 802 4.7141 0.2557 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 803 5.6721 1.0317 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 804 1 2 2 0 | |
| 805 1 6 1 0 | |
| 806 2 3 1 0 | |
| 807 2 13 1 0 | |
| 808 3 4 2 0 | |
| 809 4 5 1 0 | |
| 810 4 17 1 0 | |
| 811 5 6 2 0 | |
| 812 5 7 1 0 | |
| 813 6 14 1 0 | |
| 814 7 8 2 0 | |
| 815 7 12 1 0 | |
| 816 8 9 1 0 | |
| 817 9 10 2 0 | |
| 818 9 18 1 0 | |
| 819 10 11 1 0 | |
| 820 10 15 1 0 | |
| 821 11 12 2 0 | |
| 822 16 17 1 0 | |
| 823 18 19 2 0 | |
| 824 19 20 1 0 | |
| 825 20 21 1 0 | |
| 826 20 22 1 0 | |
| 827 22 23 1 0 | |
| 828 M END | |
| 829 > <Name> (12) | |
| 830 4-10a | |
| 831 | |
| 832 > <Family> (12) | |
| 833 A | |
| 834 | |
| 835 > <PC_uM> (12) | |
| 836 14.100000 | |
| 837 | |
| 838 > <TG_uM> (12) | |
| 839 N/A | |
| 840 | |
| 841 > <RL_uM> (12) | |
| 842 202.000000 | |
| 843 | |
| 844 > <set> (12) | |
| 845 1 | |
| 846 | |
| 847 > <Similarity> (12) | |
| 848 0.76643192488262912 | |
| 849 | |
| 850 $$$$ | |
| 851 4-10b | |
| 852 RDKit 3D | |
| 853 | |
| 854 24 25 0 0 0 0 0 0 0 0999 V2000 | |
| 855 -5.1262 -0.3640 -0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 856 -5.3030 -1.5559 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 857 -4.4024 -2.1595 0.9417 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 858 -3.2299 -1.5144 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 859 -2.9451 -0.2630 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 860 -3.9551 0.2622 -0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 861 -1.6838 0.4518 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 862 -0.5317 0.1546 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 863 0.6877 0.8164 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 864 0.7322 1.8177 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 865 -0.4049 2.1313 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 866 -1.6031 1.4516 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 867 -6.4799 -2.2008 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 868 -3.8493 1.5112 -0.7713 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 869 2.1866 2.6982 1.6488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 870 -2.4878 -1.8696 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 871 -2.2747 -2.2419 2.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 872 1.8211 0.5068 -0.4312 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 873 2.2277 -0.6416 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 874 3.3323 -1.0138 -0.8813 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 875 3.8915 -2.3158 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 876 4.1500 -0.0658 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 877 5.1401 0.6886 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 878 5.9560 1.6877 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 879 1 2 2 0 | |
| 880 1 6 1 0 | |
| 881 2 3 1 0 | |
| 882 2 13 1 0 | |
| 883 3 4 2 0 | |
| 884 4 5 1 0 | |
| 885 4 17 1 0 | |
| 886 5 6 2 0 | |
| 887 5 7 1 0 | |
| 888 6 14 1 0 | |
| 889 7 8 2 0 | |
| 890 7 12 1 0 | |
| 891 8 9 1 0 | |
| 892 9 10 2 0 | |
| 893 9 18 1 0 | |
| 894 10 11 1 0 | |
| 895 10 15 1 0 | |
| 896 11 12 2 0 | |
| 897 16 17 1 0 | |
| 898 18 19 2 0 | |
| 899 19 20 1 0 | |
| 900 20 21 1 0 | |
| 901 20 22 1 0 | |
| 902 22 23 1 0 | |
| 903 23 24 1 0 | |
| 904 M END | |
| 905 > <Name> (13) | |
| 906 4-10b | |
| 907 | |
| 908 > <Family> (13) | |
| 909 A | |
| 910 | |
| 911 > <PC_uM> (13) | |
| 912 10.200000 | |
| 913 | |
| 914 > <TG_uM> (13) | |
| 915 N/A | |
| 916 | |
| 917 > <RL_uM> (13) | |
| 918 >4 | |
| 919 | |
| 920 > <set> (13) | |
| 921 0 | |
| 922 | |
| 923 > <Similarity> (13) | |
| 924 0.75666280417149478 | |
| 925 | |
| 926 $$$$ | |
| 927 4-10c | |
| 928 RDKit 3D | |
| 929 | |
| 930 28 30 0 0 0 0 0 0 0 0999 V2000 | |
| 931 -6.0454 -0.1762 -0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 932 -6.2525 -1.4269 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 933 -5.3671 -2.1489 0.7279 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 934 -4.1782 -1.5683 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 935 -3.8616 -0.2647 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 936 -4.8581 0.3868 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 937 -2.5820 0.3791 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
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| 940 -0.1320 1.6145 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 941 -1.2447 1.8100 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 942 -2.4600 1.1955 2.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 943 -7.4463 -2.0070 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 944 -4.7206 1.6987 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 945 1.3409 2.4161 2.0246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 946 -3.4737 -2.2789 3.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 947 -3.2405 -2.4322 1.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 948 0.8952 0.6173 -0.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 949 1.1980 -0.5881 -0.4722 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 950 2.2419 -0.8442 -1.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 951 2.6150 -2.2398 -1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 952 3.1119 0.1871 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 953 4.4706 0.2525 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 954 4.5973 0.6556 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 955 5.8525 0.7217 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 956 6.9955 0.3861 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 957 6.8843 -0.0161 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 958 5.6293 -0.0827 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 959 1 2 2 0 | |
| 960 1 6 1 0 | |
| 961 2 3 1 0 | |
| 962 2 13 1 0 | |
| 963 3 4 2 0 | |
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| 970 7 12 1 0 | |
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| 972 9 10 2 0 | |
| 973 9 18 1 0 | |
| 974 10 11 1 0 | |
| 975 10 15 1 0 | |
| 976 11 12 2 0 | |
| 977 16 17 1 0 | |
| 978 18 19 2 0 | |
| 979 19 20 1 0 | |
| 980 20 21 1 0 | |
| 981 20 22 1 0 | |
| 982 22 23 1 0 | |
| 983 23 24 2 0 | |
| 984 23 28 1 0 | |
| 985 24 25 1 0 | |
| 986 25 26 2 0 | |
| 987 26 27 1 0 | |
| 988 27 28 2 0 | |
| 989 M END | |
| 990 > <Name> (14) | |
| 991 4-10c | |
| 992 | |
| 993 > <Family> (14) | |
| 994 A | |
| 995 | |
| 996 > <PC_uM> (14) | |
| 997 2.800000 | |
| 998 | |
| 999 > <TG_uM> (14) | |
| 1000 N/A | |
| 1001 | |
| 1002 > <RL_uM> (14) | |
| 1003 1.800000 | |
| 1004 | |
| 1005 > <set> (14) | |
| 1006 0 | |
| 1007 | |
| 1008 > <Similarity> (14) | |
| 1009 0.71522453450164292 | |
| 1010 | |
| 1011 $$$$ | |
| 1012 4-10d | |
| 1013 RDKit 3D | |
| 1014 | |
| 1015 28 29 0 0 0 0 0 0 0 0999 V2000 | |
| 1016 -5.8914 -0.1558 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1017 -6.1887 -1.3148 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1018 -5.3563 -1.9935 1.5478 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1019 -4.1255 -1.4656 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1020 -3.7150 -0.2582 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1021 -4.6639 0.3527 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1022 -2.3880 0.3282 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1023 -1.2987 -0.0093 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1024 -0.0203 0.5373 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1025 0.1513 1.4605 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1026 -0.9206 1.8083 2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1027 -2.1809 1.2450 2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1028 -7.4232 -1.8424 0.5401 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1029 -4.4314 1.5756 -0.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1030 1.6856 2.2025 2.1697 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1031 -3.4883 -1.9271 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1032 -3.2464 -2.2741 2.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1033 1.0449 0.2029 -0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1034 1.3735 -0.9896 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1035 2.4037 -1.3830 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1036 2.8925 -2.7369 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1037 3.2390 -0.4324 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1038 4.3290 0.2143 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1039 5.1634 1.1916 -1.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1040 6.4696 1.3713 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1041 4.4506 2.4865 -1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1042 4.9790 3.3442 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1043 7.4248 0.2212 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1044 1 2 2 0 | |
| 1045 1 6 1 0 | |
| 1046 2 3 1 0 | |
| 1047 2 13 1 0 | |
| 1048 3 4 2 0 | |
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| 1050 4 17 1 0 | |
| 1051 5 6 2 0 | |
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| 1054 7 8 2 0 | |
| 1055 7 12 1 0 | |
| 1056 8 9 1 0 | |
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| 1058 9 18 1 0 | |
| 1059 10 11 1 0 | |
| 1060 10 15 1 0 | |
| 1061 11 12 2 0 | |
| 1062 16 17 1 0 | |
| 1063 18 19 2 0 | |
| 1064 19 20 1 0 | |
| 1065 20 21 1 0 | |
| 1066 20 22 1 0 | |
| 1067 22 23 1 0 | |
| 1068 23 24 1 0 | |
| 1069 24 25 1 0 | |
| 1070 24 26 1 0 | |
| 1071 25 28 1 0 | |
| 1072 26 27 1 0 | |
| 1073 M END | |
| 1074 > <Name> (15) | |
| 1075 4-10d | |
| 1076 | |
| 1077 > <Family> (15) | |
| 1078 A | |
| 1079 | |
| 1080 > <PC_uM> (15) | |
| 1081 18.200000 | |
| 1082 | |
| 1083 > <TG_uM> (15) | |
| 1084 N/A | |
| 1085 | |
| 1086 > <RL_uM> (15) | |
| 1087 17.300000 | |
| 1088 | |
| 1089 > <set> (15) | |
| 1090 1 | |
| 1091 | |
| 1092 > <Similarity> (15) | |
| 1093 0.73124300111982088 | |
| 1094 | |
| 1095 $$$$ | |
| 1096 4-10e | |
| 1097 RDKit 3D | |
| 1098 | |
| 1099 24 25 0 0 0 0 0 0 0 0999 V2000 | |
| 1100 -4.5686 0.2650 0.5954 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1101 -4.7416 -1.0053 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1102 -3.8558 -1.7153 -0.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1103 -2.7056 -1.1029 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1104 -2.4248 0.2228 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1105 -3.4157 0.8616 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1106 -1.1811 0.8963 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1107 -0.0037 0.7394 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1108 1.1997 1.3575 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1109 1.2050 2.1703 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1110 0.0423 2.3418 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1111 -1.1411 1.7066 -2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1112 -5.8988 -1.6210 0.5965 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1113 -3.3102 2.1899 0.6162 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1114 2.6410 2.9842 -2.1942 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1115 -2.2048 -3.3248 -2.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1116 -1.7186 -1.9280 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1117 2.3551 1.1878 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1118 2.8378 0.0546 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1119 3.9699 -0.1968 0.7893 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1120 4.6132 -1.4863 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1121 4.6413 0.8143 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1122 5.5542 1.7237 0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1123 5.3631 -1.5332 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1124 1 2 2 0 | |
| 1125 1 6 1 0 | |
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| 1128 3 4 2 0 | |
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| 1134 7 8 2 0 | |
| 1135 7 12 1 0 | |
| 1136 8 9 1 0 | |
| 1137 9 10 2 0 | |
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| 1139 10 11 1 0 | |
| 1140 10 15 1 0 | |
| 1141 11 12 2 0 | |
| 1142 16 17 1 0 | |
| 1143 18 19 2 0 | |
| 1144 19 20 1 0 | |
| 1145 20 21 1 0 | |
| 1146 20 22 1 0 | |
| 1147 21 24 1 0 | |
| 1148 22 23 1 0 | |
| 1149 M END | |
| 1150 > <Name> (16) | |
| 1151 4-10e | |
| 1152 | |
| 1153 > <Family> (16) | |
| 1154 A | |
| 1155 | |
| 1156 > <PC_uM> (16) | |
| 1157 29.300000 | |
| 1158 | |
| 1159 > <TG_uM> (16) | |
| 1160 N/A | |
| 1161 | |
| 1162 > <RL_uM> (16) | |
| 1163 17.700000 | |
| 1164 | |
| 1165 > <set> (16) | |
| 1166 0 | |
| 1167 | |
| 1168 > <Similarity> (16) | |
| 1169 0.76196032672112024 | |
| 1170 | |
| 1171 $$$$ | |
| 1172 4-10f | |
| 1173 RDKit 3D | |
| 1174 | |
| 1175 28 29 0 0 0 0 0 0 0 0999 V2000 | |
| 1176 -4.1657 -0.7241 -2.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1177 -4.3715 -1.6456 -1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1178 -3.6846 -1.7237 -0.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1179 -2.7193 -0.7986 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1180 -2.4202 0.2046 -0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1181 -3.1896 0.1764 -1.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1182 -1.3763 1.2150 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1183 -0.0182 0.9029 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1184 0.9998 1.8444 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1185 0.6274 3.1364 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1186 -0.7180 3.4666 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1187 -1.7111 2.5107 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1188 -5.3487 -2.5679 -1.4546 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1189 -3.0468 1.1261 -2.9639 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1190 1.8096 4.3672 0.1704 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1191 -2.4903 -1.9636 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1192 -1.9641 -0.9012 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1193 2.3580 1.5081 -0.7066 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1194 2.6663 0.5130 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1195 3.9885 0.1764 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1196 4.1920 -0.9685 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1197 4.9113 0.5227 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1198 4.3284 1.6966 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1199 5.6606 -1.2942 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1200 3.5436 -0.6066 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1201 3.5064 -2.2487 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1202 6.2830 1.0252 0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1203 5.0848 -0.6612 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1204 1 2 2 0 | |
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| 1216 8 9 1 0 | |
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| 1220 10 15 1 0 | |
| 1221 11 12 2 0 | |
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| 1228 21 25 1 0 | |
| 1229 21 26 1 0 | |
| 1230 22 23 1 0 | |
| 1231 22 27 1 0 | |
| 1232 22 28 1 0 | |
| 1233 M END | |
| 1234 > <Name> (17) | |
| 1235 4-10f | |
| 1236 | |
| 1237 > <Family> (17) | |
| 1238 A | |
| 1239 | |
| 1240 > <PC_uM> (17) | |
| 1241 >11 | |
| 1242 | |
| 1243 > <TG_uM> (17) | |
| 1244 N/A | |
| 1245 | |
| 1246 > <RL_uM> (17) | |
| 1247 >11 | |
| 1248 | |
| 1249 > <set> (17) | |
| 1250 0 | |
| 1251 | |
| 1252 > <Similarity> (17) | |
| 1253 0.73124300111982088 | |
| 1254 | |
| 1255 $$$$ | |
| 1256 4-10g | |
| 1257 RDKit 3D | |
| 1258 | |
| 1259 24 26 0 0 0 0 0 0 0 0999 V2000 | |
| 1260 -4.5742 -0.5044 -1.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1261 -4.7179 -1.7215 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1262 -3.8479 -2.2874 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1263 -2.7451 -1.5741 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1264 -2.4997 -0.2917 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1265 -3.4704 0.1902 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1266 -1.3143 0.4958 0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1267 -0.0875 0.2988 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1268 1.0596 1.0331 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1269 0.9572 2.0027 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1270 -0.2555 2.2164 1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1271 -1.3820 1.4671 1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1272 -5.8254 -2.4350 -0.8725 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1273 -3.3994 1.4602 -1.2706 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1274 2.3190 2.9645 1.6827 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1275 -2.1897 -1.9511 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1276 -1.8249 -2.2637 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1277 2.2672 0.8194 -0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1278 2.7913 -0.2493 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1279 3.9613 -0.5024 -0.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1280 4.7367 -1.6776 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1281 6.1011 -1.3938 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1282 5.7616 -0.5244 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1283 4.6111 0.3399 -1.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1284 1 2 2 0 | |
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| 1299 10 11 1 0 | |
| 1300 10 15 1 0 | |
| 1301 11 12 2 0 | |
| 1302 16 17 1 0 | |
| 1303 18 19 2 0 | |
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| 1305 20 21 1 0 | |
| 1306 20 24 1 0 | |
| 1307 21 22 1 0 | |
| 1308 22 23 1 0 | |
| 1309 23 24 1 0 | |
| 1310 M END | |
| 1311 > <Name> (18) | |
| 1312 4-10g | |
| 1313 | |
| 1314 > <Family> (18) | |
| 1315 A | |
| 1316 | |
| 1317 > <PC_uM> (18) | |
| 1318 >11 | |
| 1319 | |
| 1320 > <TG_uM> (18) | |
| 1321 N/A | |
| 1322 | |
| 1323 > <RL_uM> (18) | |
| 1324 >11 | |
| 1325 | |
| 1326 > <set> (18) | |
| 1327 1 | |
| 1328 | |
| 1329 > <Similarity> (18) | |
| 1330 0.74628571428571433 | |
| 1331 | |
| 1332 $$$$ | |
| 1333 4-10h | |
| 1334 RDKit 3D | |
| 1335 | |
| 1336 25 27 0 0 0 0 0 0 0 0999 V2000 | |
| 1337 -4.5214 -0.3229 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1338 -4.6304 -1.5629 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1339 -3.6838 -2.1843 1.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1340 -2.5350 -1.5060 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1341 -2.3200 -0.2036 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1342 -3.3734 0.3374 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1343 -1.0850 0.5464 1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1344 0.0576 0.3633 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1345 1.2507 1.0616 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1346 1.2805 1.9812 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1347 0.1523 2.1810 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1348 -1.0210 1.4676 2.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1349 -5.7836 -2.2413 0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1350 -3.3383 1.6327 -0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1351 2.7052 2.8967 1.9427 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1352 -1.7168 -2.0156 3.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1353 -1.5246 -2.2592 2.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1354 2.3690 0.8632 -0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1355 2.9245 -0.2162 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1356 4.0332 -0.4808 -0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1357 4.8084 -1.6486 -0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1358 5.4705 -0.0776 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1359 4.7163 0.5404 -1.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1360 5.5457 -2.2762 -1.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1361 6.3630 -1.2326 -2.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1362 1 2 2 0 | |
| 1363 1 6 1 0 | |
| 1364 2 3 1 0 | |
| 1365 2 13 1 0 | |
| 1366 3 4 2 0 | |
| 1367 4 5 1 0 | |
| 1368 4 17 1 0 | |
| 1369 5 6 2 0 | |
| 1370 5 7 1 0 | |
| 1371 6 14 1 0 | |
| 1372 7 8 2 0 | |
| 1373 7 12 1 0 | |
| 1374 8 9 1 0 | |
| 1375 9 10 2 0 | |
| 1376 9 18 1 0 | |
| 1377 10 11 1 0 | |
| 1378 10 15 1 0 | |
| 1379 11 12 2 0 | |
| 1380 16 17 1 0 | |
| 1381 18 19 2 0 | |
| 1382 19 20 1 0 | |
| 1383 20 21 1 0 | |
| 1384 20 23 1 0 | |
| 1385 21 24 1 0 | |
| 1386 22 23 1 0 | |
| 1387 22 25 1 0 | |
| 1388 24 25 1 0 | |
| 1389 M END | |
| 1390 > <Name> (19) | |
| 1391 4-10h | |
| 1392 | |
| 1393 > <Family> (19) | |
| 1394 A | |
| 1395 | |
| 1396 > <PC_uM> (19) | |
| 1397 40.400000 | |
| 1398 | |
| 1399 > <TG_uM> (19) | |
| 1400 N/A | |
| 1401 | |
| 1402 > <RL_uM> (19) | |
| 1403 66.800000 | |
| 1404 | |
| 1405 > <set> (19) | |
| 1406 0 | |
| 1407 | |
| 1408 > <Similarity> (19) | |
| 1409 0.73536036036036034 | |
| 1410 | |
| 1411 $$$$ | |
| 1412 4-10i | |
| 1413 RDKit 3D | |
| 1414 | |
| 1415 26 28 0 0 0 0 0 0 0 0999 V2000 | |
| 1416 -4.6429 -0.2449 -0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1417 -4.7910 -1.4765 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1418 -3.8597 -2.1257 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1419 -2.6848 -1.4870 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1420 -2.4283 -0.1968 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1421 -3.4696 0.3757 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1422 -1.1644 0.5104 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1423 -0.0405 0.2864 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1424 1.1794 0.9436 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1425 1.2563 1.8635 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1426 0.1476 2.1033 2.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1427 -1.0533 1.4305 2.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1428 -5.9701 -2.1152 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1429 -3.3934 1.6650 -0.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1430 2.7168 2.7298 1.8561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1431 -1.8642 -2.0113 3.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1432 -1.6929 -2.2691 2.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1433 2.2775 0.7045 -0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1434 2.8104 -0.3846 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1435 3.8994 -0.6833 -0.8603 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1436 4.6724 -1.8520 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1437 5.4330 -0.3486 -2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1438 4.5859 0.3110 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1439 5.5039 -2.4422 -1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1440 6.3109 -1.4620 -2.3648 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1441 7.4436 -0.9689 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1442 1 2 2 0 | |
| 1443 1 6 1 0 | |
| 1444 2 3 1 0 | |
| 1445 2 13 1 0 | |
| 1446 3 4 2 0 | |
| 1447 4 5 1 0 | |
| 1448 4 17 1 0 | |
| 1449 5 6 2 0 | |
| 1450 5 7 1 0 | |
| 1451 6 14 1 0 | |
| 1452 7 8 2 0 | |
| 1453 7 12 1 0 | |
| 1454 8 9 1 0 | |
| 1455 9 10 2 0 | |
| 1456 9 18 1 0 | |
| 1457 10 11 1 0 | |
| 1458 10 15 1 0 | |
| 1459 11 12 2 0 | |
| 1460 16 17 1 0 | |
| 1461 18 19 2 0 | |
| 1462 19 20 1 0 | |
| 1463 20 21 1 0 | |
| 1464 20 23 1 0 | |
| 1465 21 24 1 0 | |
| 1466 22 23 1 0 | |
| 1467 22 25 1 0 | |
| 1468 24 25 1 0 | |
| 1469 25 26 1 0 | |
| 1470 M END | |
| 1471 > <Name> (20) | |
| 1472 4-10i | |
| 1473 | |
| 1474 > <Family> (20) | |
| 1475 A | |
| 1476 | |
| 1477 > <PC_uM> (20) | |
| 1478 8.500000 | |
| 1479 | |
| 1480 > <TG_uM> (20) | |
| 1481 N/A | |
| 1482 | |
| 1483 > <RL_uM> (20) | |
| 1484 16.200000 | |
| 1485 | |
| 1486 > <set> (20) | |
| 1487 1 | |
| 1488 | |
| 1489 > <Similarity> (20) | |
| 1490 0.72555555555555551 | |
| 1491 | |
| 1492 $$$$ | |
| 1493 4-10j | |
| 1494 RDKit 3D | |
| 1495 | |
| 1496 26 28 0 0 0 0 0 0 0 0999 V2000 | |
| 1497 -4.5612 -0.2707 -0.1443 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1498 -4.7063 -1.5001 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1499 -3.7770 -2.1402 1.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1500 -2.6080 -1.4931 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1501 -2.3553 -0.2042 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1502 -3.3933 0.3579 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1503 -1.0992 0.5139 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1504 0.0247 0.3150 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1505 1.2344 0.9919 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1506 1.3001 1.9032 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1507 0.1919 2.1151 2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1508 -0.9986 1.4246 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1509 -5.8819 -2.1447 0.1168 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1510 -3.3215 1.6457 -0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1511 2.7461 2.7939 1.8941 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1512 -1.8375 -2.0226 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1513 -1.6200 -2.2628 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1514 2.3326 0.7838 -0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1515 2.8971 -0.2904 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1516 4.0014 -0.5513 -0.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1517 4.7761 -1.7239 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1518 5.4158 -0.1271 -2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1519 4.6947 0.4763 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1520 5.4824 -2.3536 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1521 6.2854 -1.3216 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1522 7.4054 -0.8656 -1.6689 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1523 1 2 2 0 | |
| 1524 1 6 1 0 | |
| 1525 2 3 1 0 | |
| 1526 2 13 1 0 | |
| 1527 3 4 2 0 | |
| 1528 4 5 1 0 | |
| 1529 4 17 1 0 | |
| 1530 5 6 2 0 | |
| 1531 5 7 1 0 | |
| 1532 6 14 1 0 | |
| 1533 7 8 2 0 | |
| 1534 7 12 1 0 | |
| 1535 8 9 1 0 | |
| 1536 9 10 2 0 | |
| 1537 9 18 1 0 | |
| 1538 10 11 1 0 | |
| 1539 10 15 1 0 | |
| 1540 11 12 2 0 | |
| 1541 16 17 1 0 | |
| 1542 18 19 2 0 | |
| 1543 19 20 1 0 | |
| 1544 20 21 1 0 | |
| 1545 20 23 1 0 | |
| 1546 21 24 1 0 | |
| 1547 22 23 1 0 | |
| 1548 22 25 1 0 | |
| 1549 24 25 1 0 | |
| 1550 25 26 1 0 | |
| 1551 M END | |
| 1552 > <Name> (21) | |
| 1553 4-10j | |
| 1554 | |
| 1555 > <Family> (21) | |
| 1556 A | |
| 1557 | |
| 1558 > <PC_uM> (21) | |
| 1559 3.300000 | |
| 1560 | |
| 1561 > <TG_uM> (21) | |
| 1562 N/A | |
| 1563 | |
| 1564 > <RL_uM> (21) | |
| 1565 7.200000 | |
| 1566 | |
| 1567 > <set> (21) | |
| 1568 0 | |
| 1569 | |
| 1570 > <Similarity> (21) | |
| 1571 0.71055495103373234 | |
| 1572 | |
| 1573 $$$$ | |
| 1574 4-10k | |
| 1575 RDKit 3D | |
| 1576 | |
| 1577 25 27 0 0 0 0 0 0 0 0999 V2000 | |
| 1578 -4.4361 -0.3799 -0.2783 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1579 -4.5429 -1.6169 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1580 -3.6035 -2.2243 0.9273 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1581 -2.4650 -1.5342 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1582 -2.2532 -0.2338 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1583 -3.2981 0.2920 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1584 -1.0297 0.5294 1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1585 0.1283 0.3506 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1586 1.3100 1.0629 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1587 1.3123 1.9922 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1588 0.1688 2.1874 2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1589 -0.9928 1.4598 2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1590 -5.6858 -2.3071 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1591 -3.2654 1.5836 -0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1592 2.7214 2.9253 1.9323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1593 -1.6848 -2.0185 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1594 -1.4633 -2.2717 2.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1595 2.4450 0.8684 -0.2993 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1596 3.0065 -0.2028 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1597 4.1311 -0.4535 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1598 4.9318 -1.6016 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1599 5.7117 -0.0543 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1600 4.8336 0.5766 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1601 5.7908 -2.1278 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1602 6.5789 -1.0723 -2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1603 1 2 2 0 | |
| 1604 1 6 1 0 | |
| 1605 2 3 1 0 | |
| 1606 2 13 1 0 | |
| 1607 3 4 2 0 | |
| 1608 4 5 1 0 | |
| 1609 4 17 1 0 | |
| 1610 5 6 2 0 | |
| 1611 5 7 1 0 | |
| 1612 6 14 1 0 | |
| 1613 7 8 2 0 | |
| 1614 7 12 1 0 | |
| 1615 8 9 1 0 | |
| 1616 9 10 2 0 | |
| 1617 9 18 1 0 | |
| 1618 10 11 1 0 | |
| 1619 10 15 1 0 | |
| 1620 11 12 2 0 | |
| 1621 16 17 1 0 | |
| 1622 18 19 2 0 | |
| 1623 19 20 1 0 | |
| 1624 20 21 1 0 | |
| 1625 20 23 1 0 | |
| 1626 21 24 1 0 | |
| 1627 22 23 1 0 | |
| 1628 22 25 1 0 | |
| 1629 24 25 1 0 | |
| 1630 M END | |
| 1631 > <Name> (22) | |
| 1632 4-10k | |
| 1633 | |
| 1634 > <Family> (22) | |
| 1635 A | |
| 1636 | |
| 1637 > <PC_uM> (22) | |
| 1638 1.700000 | |
| 1639 | |
| 1640 > <TG_uM> (22) | |
| 1641 N/A | |
| 1642 | |
| 1643 > <RL_uM> (22) | |
| 1644 26.300000 | |
| 1645 | |
| 1646 > <set> (22) | |
| 1647 1 | |
| 1648 | |
| 1649 > <Similarity> (22) | |
| 1650 0.7386877828054299 | |
| 1651 | |
| 1652 $$$$ | |
| 1653 4-10l | |
| 1654 RDKit 3D | |
| 1655 | |
| 1656 24 25 0 0 0 0 0 0 0 0999 V2000 | |
| 1657 -4.9944 -0.3445 -0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1658 -5.1834 -1.5487 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1659 -4.2966 -2.1736 0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1660 -3.1268 -1.5366 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1661 -2.8313 -0.2730 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1662 -3.8256 0.2733 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1663 -1.5750 0.4347 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1664 -0.4142 0.1715 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1665 0.7995 0.8276 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1666 0.8315 1.7863 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1667 -0.3145 2.0659 1.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1668 -1.5084 1.3943 1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1669 -6.3594 -2.1835 -0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1670 -3.7064 1.5352 -1.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1671 2.2807 2.6527 1.3283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1672 -2.4344 -1.9632 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1673 -2.1878 -2.2884 1.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1674 1.9372 0.5495 -0.8546 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1675 2.4118 -0.5597 -0.5409 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1676 3.5162 -0.9114 -1.2642 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1677 4.1733 -2.1456 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1678 4.2385 0.0229 -2.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1679 5.1937 0.9415 -1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1680 5.8998 1.7851 -2.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1681 1 2 2 0 | |
| 1682 1 6 1 0 | |
| 1683 2 3 1 0 | |
| 1684 2 13 1 0 | |
| 1685 3 4 2 0 | |
| 1686 4 5 1 0 | |
| 1687 4 17 1 0 | |
| 1688 5 6 2 0 | |
| 1689 5 7 1 0 | |
| 1690 6 14 1 0 | |
| 1691 7 8 2 0 | |
| 1692 7 12 1 0 | |
| 1693 8 9 1 0 | |
| 1694 9 10 2 0 | |
| 1695 9 18 1 0 | |
| 1696 10 11 1 0 | |
| 1697 10 15 1 0 | |
| 1698 11 12 2 0 | |
| 1699 16 17 1 0 | |
| 1700 18 19 2 0 | |
| 1701 19 20 1 0 | |
| 1702 20 21 1 0 | |
| 1703 20 22 1 0 | |
| 1704 22 23 1 0 | |
| 1705 23 24 1 0 | |
| 1706 M END | |
| 1707 > <Name> (23) | |
| 1708 4-10l | |
| 1709 | |
| 1710 > <Family> (23) | |
| 1711 A | |
| 1712 | |
| 1713 > <PC_uM> (23) | |
| 1714 3.500000 | |
| 1715 | |
| 1716 > <TG_uM> (23) | |
| 1717 N/A | |
| 1718 | |
| 1719 > <RL_uM> (23) | |
| 1720 27.900000 | |
| 1721 | |
| 1722 > <set> (23) | |
| 1723 0 | |
| 1724 | |
| 1725 > <Similarity> (23) | |
| 1726 0.7584204413472706 | |
| 1727 | |
| 1728 $$$$ | |
| 1729 4-10m | |
| 1730 RDKit 3D | |
| 1731 | |
| 1732 25 26 0 0 0 0 0 0 0 0999 V2000 | |
| 1733 -5.0072 0.2941 0.5183 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1734 -5.2211 -0.9568 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1735 -4.3649 -1.6653 -0.6225 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1736 -3.2018 -1.0726 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1737 -2.8792 0.2315 -0.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1738 -3.8421 0.8703 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1739 -1.6209 0.8833 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1740 -0.4450 0.6788 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1741 0.7718 1.2765 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1742 0.7931 2.1158 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1743 -0.3678 2.3341 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1744 -1.5652 1.7199 -2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1745 -6.3906 -1.5528 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1746 -3.6941 2.1806 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1747 2.2470 2.9056 -2.2568 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1748 -2.7729 -3.2691 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1749 -2.2480 -1.8954 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1750 1.9242 1.0582 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1751 2.3891 -0.0737 -0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1752 3.5093 -0.3751 0.6384 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1753 4.1151 -1.6777 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1754 4.2004 0.5952 1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1755 5.0486 1.6113 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1756 5.6857 2.5067 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1757 5.0373 -1.6647 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1758 1 2 2 0 | |
| 1759 1 6 1 0 | |
| 1760 2 3 1 0 | |
| 1761 2 13 1 0 | |
| 1762 3 4 2 0 | |
| 1763 4 5 1 0 | |
| 1764 4 17 1 0 | |
| 1765 5 6 2 0 | |
| 1766 5 7 1 0 | |
| 1767 6 14 1 0 | |
| 1768 7 8 2 0 | |
| 1769 7 12 1 0 | |
| 1770 8 9 1 0 | |
| 1771 9 10 2 0 | |
| 1772 9 18 1 0 | |
| 1773 10 11 1 0 | |
| 1774 10 15 1 0 | |
| 1775 11 12 2 0 | |
| 1776 16 17 1 0 | |
| 1777 18 19 2 0 | |
| 1778 19 20 1 0 | |
| 1779 20 21 1 0 | |
| 1780 20 22 1 0 | |
| 1781 21 25 1 0 | |
| 1782 22 23 1 0 | |
| 1783 23 24 1 0 | |
| 1784 M END | |
| 1785 > <Name> (24) | |
| 1786 4-10m | |
| 1787 | |
| 1788 > <Family> (24) | |
| 1789 A | |
| 1790 | |
| 1791 > <PC_uM> (24) | |
| 1792 11.500000 | |
| 1793 | |
| 1794 > <TG_uM> (24) | |
| 1795 N/A | |
| 1796 | |
| 1797 > <RL_uM> (24) | |
| 1798 27.000000 | |
| 1799 | |
| 1800 > <set> (24) | |
| 1801 1 | |
| 1802 | |
| 1803 > <Similarity> (24) | |
| 1804 0.75057471264367814 | |
| 1805 | |
| 1806 $$$$ | |
| 1807 4-10n | |
| 1808 RDKit 3D | |
| 1809 | |
| 1810 26 27 0 0 0 0 0 0 0 0999 V2000 | |
| 1811 -5.0144 0.2862 0.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1812 -5.2074 -0.9712 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1813 -4.3357 -1.6742 -0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1814 -3.1777 -1.0687 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1815 -2.8753 0.2423 -0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1816 -3.8542 0.8753 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1817 -1.6207 0.9061 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1818 -0.4519 0.7256 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1819 0.7635 1.3299 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1820 0.7889 2.1542 -1.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1821 -0.3657 2.3508 -2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1822 -1.5609 1.7284 -2.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1823 -6.3711 -1.5800 0.4385 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1824 -3.7286 2.1918 0.5461 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1825 2.2410 2.9505 -2.2500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1826 -2.7102 -3.2672 -2.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1827 -2.2071 -1.8842 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1828 1.9118 1.1333 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1829 2.3544 -0.0191 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1830 3.4672 -0.3024 0.7472 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1831 4.0547 -1.6256 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1832 4.1696 0.6964 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1833 5.0837 1.6208 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1834 5.7042 2.5724 1.6243 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1835 4.8867 -1.7128 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1836 5.4193 -3.1197 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1837 1 2 2 0 | |
| 1838 1 6 1 0 | |
| 1839 2 3 1 0 | |
| 1840 2 13 1 0 | |
| 1841 3 4 2 0 | |
| 1842 4 5 1 0 | |
| 1843 4 17 1 0 | |
| 1844 5 6 2 0 | |
| 1845 5 7 1 0 | |
| 1846 6 14 1 0 | |
| 1847 7 8 2 0 | |
| 1848 7 12 1 0 | |
| 1849 8 9 1 0 | |
| 1850 9 10 2 0 | |
| 1851 9 18 1 0 | |
| 1852 10 11 1 0 | |
| 1853 10 15 1 0 | |
| 1854 11 12 2 0 | |
| 1855 16 17 1 0 | |
| 1856 18 19 2 0 | |
| 1857 19 20 1 0 | |
| 1858 20 21 1 0 | |
| 1859 20 22 1 0 | |
| 1860 21 25 1 0 | |
| 1861 22 23 1 0 | |
| 1862 23 24 1 0 | |
| 1863 25 26 1 0 | |
| 1864 M END | |
| 1865 > <Name> (25) | |
| 1866 4-10n | |
| 1867 | |
| 1868 > <Family> (25) | |
| 1869 A | |
| 1870 | |
| 1871 > <PC_uM> (25) | |
| 1872 2.500000 | |
| 1873 | |
| 1874 > <TG_uM> (25) | |
| 1875 N/A | |
| 1876 | |
| 1877 > <RL_uM> (25) | |
| 1878 0.440000 | |
| 1879 | |
| 1880 > <set> (25) | |
| 1881 0 | |
| 1882 | |
| 1883 > <Similarity> (25) | |
| 1884 0.73702031602708806 | |
| 1885 | |
| 1886 $$$$ | |
| 1887 4-10o | |
| 1888 RDKit 3D | |
| 1889 | |
| 1890 27 28 0 0 0 0 0 0 0 0999 V2000 | |
| 1891 -5.0415 0.2702 1.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1892 -5.2097 -0.9742 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1893 -4.3514 -1.6103 -0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1894 -3.2372 -0.9448 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1895 -2.9636 0.3595 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1896 -3.9226 0.9182 0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1897 -1.7572 1.0893 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1898 -0.5235 0.8586 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1899 0.6471 1.5224 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1900 0.5614 2.4603 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1901 -0.6586 2.7092 -1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1902 -1.8081 2.0252 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1903 -6.3318 -1.6421 1.1749 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1904 -3.8213 2.2169 1.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1905 1.9546 3.3334 -1.7458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1906 -2.7734 -3.0534 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1907 -2.2825 -1.6865 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1908 1.8665 1.2641 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1909 2.2811 0.1311 0.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1910 3.4669 -0.2226 0.7688 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1911 3.9892 -1.5901 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1912 4.1235 0.6457 1.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1913 4.9559 1.7635 1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1914 5.6079 2.5238 2.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1915 5.5140 -1.5734 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1916 3.3552 -2.1722 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1917 3.6452 -2.5274 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1918 1 2 2 0 | |
| 1919 1 6 1 0 | |
| 1920 2 3 1 0 | |
| 1921 2 13 1 0 | |
| 1922 3 4 2 0 | |
| 1923 4 5 1 0 | |
| 1924 4 17 1 0 | |
| 1925 5 6 2 0 | |
| 1926 5 7 1 0 | |
| 1927 6 14 1 0 | |
| 1928 7 8 2 0 | |
| 1929 7 12 1 0 | |
| 1930 8 9 1 0 | |
| 1931 9 10 2 0 | |
| 1932 9 18 1 0 | |
| 1933 10 11 1 0 | |
| 1934 10 15 1 0 | |
| 1935 11 12 2 0 | |
| 1936 16 17 1 0 | |
| 1937 18 19 2 0 | |
| 1938 19 20 1 0 | |
| 1939 20 21 1 0 | |
| 1940 20 22 1 0 | |
| 1941 21 25 1 0 | |
| 1942 21 26 1 0 | |
| 1943 21 27 1 0 | |
| 1944 22 23 1 0 | |
| 1945 23 24 1 0 | |
| 1946 M END | |
| 1947 > <Name> (26) | |
| 1948 4-10o | |
| 1949 | |
| 1950 > <Family> (26) | |
| 1951 A | |
| 1952 | |
| 1953 > <PC_uM> (26) | |
| 1954 4.900000 | |
| 1955 | |
| 1956 > <TG_uM> (26) | |
| 1957 N/A | |
| 1958 | |
| 1959 > <RL_uM> (26) | |
| 1960 10.300000 | |
| 1961 | |
| 1962 > <set> (26) | |
| 1963 0 | |
| 1964 | |
| 1965 > <Similarity> (26) | |
| 1966 0.72314507198228128 | |
| 1967 | |
| 1968 $$$$ | |
| 1969 4-10q | |
| 1970 RDKit 3D | |
| 1971 | |
| 1972 26 27 0 0 0 0 0 0 0 0999 V2000 | |
| 1973 -4.9998 0.3138 0.5176 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1974 -5.2229 -0.9391 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1975 -4.3703 -1.6619 -0.6019 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1976 -3.2008 -1.0828 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1977 -2.8690 0.2222 -0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1978 -3.8289 0.8770 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1979 -1.6050 0.8598 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1980 -0.4396 0.6820 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1981 0.7820 1.2673 -0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1982 0.8187 2.0665 -1.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1983 -0.3312 2.2566 -2.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1984 -1.5336 1.6553 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1985 -6.3989 -1.5210 0.4817 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1986 -3.6721 2.1907 0.5757 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1987 2.2792 2.8403 -2.2692 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1988 -2.7775 -3.3026 -2.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1989 -2.2526 -1.9200 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1990 1.9237 1.0793 0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1991 2.3944 -0.0591 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1992 3.5066 -0.3281 0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1993 4.1337 -1.6289 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1994 4.1766 0.6728 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1995 5.0747 1.6343 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1996 5.6835 2.5691 1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1997 4.9499 -1.7022 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1998 5.4967 -3.0138 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 1999 1 2 2 0 | |
| 2000 1 6 1 0 | |
| 2001 2 3 1 0 | |
| 2002 2 13 1 0 | |
| 2003 3 4 2 0 | |
| 2004 4 5 1 0 | |
| 2005 4 17 1 0 | |
| 2006 5 6 2 0 | |
| 2007 5 7 1 0 | |
| 2008 6 14 1 0 | |
| 2009 7 8 2 0 | |
| 2010 7 12 1 0 | |
| 2011 8 9 1 0 | |
| 2012 9 10 2 0 | |
| 2013 9 18 1 0 | |
| 2014 10 11 1 0 | |
| 2015 10 15 1 0 | |
| 2016 11 12 2 0 | |
| 2017 16 17 1 0 | |
| 2018 18 19 2 0 | |
| 2019 19 20 1 0 | |
| 2020 20 21 1 0 | |
| 2021 20 22 1 0 | |
| 2022 21 25 1 0 | |
| 2023 22 23 1 0 | |
| 2024 23 24 1 0 | |
| 2025 25 26 1 0 | |
| 2026 M END | |
| 2027 > <Name> (27) | |
| 2028 4-10q | |
| 2029 | |
| 2030 > <Family> (27) | |
| 2031 A | |
| 2032 | |
| 2033 > <PC_uM> (27) | |
| 2034 0.440000 | |
| 2035 | |
| 2036 > <TG_uM> (27) | |
| 2037 N/A | |
| 2038 | |
| 2039 > <RL_uM> (27) | |
| 2040 5.000000 | |
| 2041 | |
| 2042 > <set> (27) | |
| 2043 0 | |
| 2044 | |
| 2045 > <Similarity> (27) | |
| 2046 0.74971297359357059 | |
| 2047 | |
| 2048 $$$$ | |
| 2049 4-10r | |
| 2050 RDKit 3D | |
| 2051 | |
| 2052 28 29 0 0 0 0 0 0 0 0999 V2000 | |
| 2053 -5.3399 0.4572 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2054 -5.5823 -0.7901 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2055 -4.7168 -1.5439 -1.1422 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2056 -3.5119 -1.0047 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2057 -3.1563 0.2904 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2058 -4.1340 0.9800 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2059 -1.8498 0.8819 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2060 -0.7292 0.6323 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2061 0.5333 1.1699 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2062 0.6578 1.9961 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2063 -0.4467 2.2591 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2064 -1.6908 1.7035 -2.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2065 -6.7927 -1.3332 -0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2066 -3.9551 2.2890 0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2067 2.1741 2.7121 -2.4365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2068 -3.1127 -3.2292 -2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2069 -2.5488 -1.8783 -2.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2070 1.6298 0.9095 -0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2071 2.0178 -0.2647 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2072 3.0815 -0.6028 0.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2073 3.6156 -1.9510 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2074 3.7999 0.3621 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2075 4.7930 1.2344 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2076 5.4207 2.1514 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2077 4.4384 -2.1159 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2078 4.8927 -3.4740 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2079 6.3390 3.0019 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2080 5.6686 -3.6694 -2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2081 1 2 2 0 | |
| 2082 1 6 1 0 | |
| 2083 2 3 1 0 | |
| 2084 2 13 1 0 | |
| 2085 3 4 2 0 | |
| 2086 4 5 1 0 | |
| 2087 4 17 1 0 | |
| 2088 5 6 2 0 | |
| 2089 5 7 1 0 | |
| 2090 6 14 1 0 | |
| 2091 7 8 2 0 | |
| 2092 7 12 1 0 | |
| 2093 8 9 1 0 | |
| 2094 9 10 2 0 | |
| 2095 9 18 1 0 | |
| 2096 10 11 1 0 | |
| 2097 10 15 1 0 | |
| 2098 11 12 2 0 | |
| 2099 16 17 1 0 | |
| 2100 18 19 2 0 | |
| 2101 19 20 1 0 | |
| 2102 20 21 1 0 | |
| 2103 20 22 1 0 | |
| 2104 21 25 1 0 | |
| 2105 22 23 1 0 | |
| 2106 23 24 1 0 | |
| 2107 24 27 1 0 | |
| 2108 25 26 1 0 | |
| 2109 26 28 1 0 | |
| 2110 M END | |
| 2111 > <Name> (28) | |
| 2112 4-10r | |
| 2113 | |
| 2114 > <Family> (28) | |
| 2115 A | |
| 2116 | |
| 2117 > <PC_uM> (28) | |
| 2118 0.910000 | |
| 2119 | |
| 2120 > <TG_uM> (28) | |
| 2121 N/A | |
| 2122 | |
| 2123 > <RL_uM> (28) | |
| 2124 26.100000 | |
| 2125 | |
| 2126 > <set> (28) | |
| 2127 0 | |
| 2128 | |
| 2129 > <Similarity> (28) | |
| 2130 0.74120317820658344 | |
| 2131 | |
| 2132 $$$$ | |
| 2133 4-10s | |
| 2134 RDKit 3D | |
| 2135 | |
| 2136 27 29 0 0 0 0 0 0 0 0999 V2000 | |
| 2137 -5.2740 -0.1388 -1.0687 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2138 -5.5487 -1.3560 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2139 -4.7255 -2.0697 0.1643 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2140 -3.5306 -1.5166 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2141 -3.1456 -0.2493 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2142 -4.0805 0.3962 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2143 -1.8557 0.3597 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2144 -0.7141 0.1272 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2145 0.5373 0.6803 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2146 0.6241 1.5058 1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2147 -0.5027 1.7542 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2148 -1.7329 1.1852 1.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2149 -6.7477 -1.9097 -0.9269 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2150 -3.8723 1.6765 -1.2347 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2151 2.1148 2.2467 1.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2152 -2.9864 -2.1581 2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2153 -2.6639 -2.3693 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2154 1.6544 0.4403 -0.8766 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2155 1.9857 -0.7593 -0.8125 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2156 3.0016 -1.1072 -1.6547 N 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2157 3.4160 -2.5004 -1.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2158 3.7656 -0.1476 -2.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2159 5.0082 0.4654 -1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2160 4.6639 1.3209 -0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2161 5.7228 1.1195 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2162 6.0740 -0.3301 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2163 5.9507 -0.5339 -1.3587 O 0 0 0 0 0 0 0 0 0 0 0 0 | |
| 2164 1 2 2 0 | |
| 2165 1 6 1 0 | |
| 2166 2 3 1 0 | |
| 2167 2 13 1 0 | |
| 2168 3 4 2 0 | |
| 2169 4 5 1 0 | |
| 2170 4 17 1 0 | |
| 2171 5 6 2 0 | |
| 2172 5 7 1 0 | |
| 2173 6 14 1 0 | |
| 2174 7 8 2 0 | |
| 2175 7 12 1 0 | |
| 2176 8 9 1 0 | |
| 2177 9 10 2 0 | |
| 2178 9 18 1 0 | |
| 2179 10 11 1 0 | |
| 2180 10 15 1 0 | |
| 2181 11 12 2 0 | |
| 2182 16 17 1 0 | |
| 2183 18 19 2 0 | |
| 2184 19 20 1 0 | |
| 2185 20 21 1 0 | |
| 2186 20 22 1 0 | |
| 2187 22 23 1 0 | |
| 2188 23 24 1 0 | |
| 2189 23 27 1 0 | |
| 2190 24 25 1 0 | |
| 2191 25 26 1 0 | |
| 2192 26 27 1 0 | |
| 2193 M END | |
| 2194 > <Name> (29) | |
| 2195 4-10s | |
| 2196 | |
| 2197 > <Family> (29) | |
| 2198 A | |
| 2199 | |
| 2200 > <PC_uM> (29) | |
| 2201 0.570000 | |
| 2202 | |
| 2203 > <TG_uM> (29) | |
| 2204 N/A | |
| 2205 | |
| 2206 > <RL_uM> (29) | |
| 2207 0.500000 | |
| 2208 | |
| 2209 > <set> (29) | |
| 2210 2 | |
| 2211 | |
| 2212 > <Similarity> (29) | |
| 2213 0.70978260869565213 | |
| 2214 | |
| 2215 $$$$ |