Mercurial > repos > bgruening > featurestein

comparison test-data/poses.sdf @ 0:a84113368c6d draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 15:24:43 +0000
parents
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comparison
equal deleted inserted replaced
-1:000000000000 0:a84113368c6d
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500 13.3039 0.3321 23.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
501 13.1193 -0.7728 22.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
502 11.9074 -1.4613 22.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
503 10.8531 -1.0494 23.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
504 9.5892 -1.8665 23.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
505 9.7467 -3.0127 24.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
506 8.4289 -3.5059 24.5473 N 0 0 0 0 0 2 0 0 0 0 0 0
507 8.4622 -4.3500 26.0680 S 0 0 0 0 0 6 0 0 0 0 0 0
508 9.8443 -5.4796 26.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
509 7.1790 -5.1106 26.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
510 8.5181 -3.3731 27.2039 O 0 0 0 0 0 0 0 0 0 0 0 0
511 11.0398 0.0522 23.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
512 9.7907 0.5848 25.1131 Cl 0 0 0 0 0 0 0 0 0 0 0 0
513 12.2552 0.7417 23.9849 C 0 0 0 0 0 0 0 0 0 0 0 0
514 14.1850 2.9679 23.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
515 15.9099 2.4414 23.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
516 14.8099 1.8700 24.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
517 13.9232 -1.1015 21.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
518 11.7937 -2.3240 21.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
519 9.3728 -2.2847 22.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
520 8.7199 -1.2294 23.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
521 10.2824 -2.6381 25.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
522 10.3392 -3.8364 23.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
523 9.8385 -6.1504 25.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
524 9.7601 -6.0879 27.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
525 10.7958 -4.9097 26.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
526 12.3788 1.5871 24.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
527 1 2 1 0
528 2 3 1 0
529 3 4 2 0
530 4 5 1 0
531 5 6 2 0
532 6 7 1 0
533 7 8 1 0
534 8 9 1 0
535 9 10 1 0
536 10 11 1 0
537 10 12 2 0
538 10 13 2 0
539 6 14 1 0
540 14 15 1 0
541 14 16 2 0
542 16 3 1 0
543 1 17 1 0
544 1 18 1 0
545 1 19 1 0
546 4 20 1 0
547 5 21 1 0
548 7 22 1 0
549 7 23 1 0
550 8 24 1 0
551 8 25 1 0
552 11 26 1 0
553 11 27 1 0
554 11 28 1 0
555 16 29 1 0
556 M CHG 1 9 -1
557 M END
558 > <EmbedRMS> (8)
559 0.05979090391071048
560
561 > <Hit> (8)
562 1
563
564 > <TETHERED ATOMS> (8)
565 11,10,12,13,9,8,7,6,5,4,3,16,14
566
567 $$$$
568 NCCNC(=O)c1ccccc1
569 RDKit 3D
570
571 25 25 0 0 0 0 0 0 0 0999 V2000
572 6.2442 -4.6613 24.4475 N 0 0 0 0 0 4 0 0 0 0 0 0
573 7.5511 -4.0056 24.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
574 7.3997 -2.4863 24.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
575 8.7097 -1.8381 24.2961 N 0 0 0 0 0 0 0 0 0 0 0 0
576 9.5721 -1.8218 23.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
577 9.2441 -2.4673 22.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
578 10.8517 -1.0709 23.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
579 11.9033 -1.4694 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
580 13.1158 -0.7763 22.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
581 13.2888 0.3260 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
582 12.2482 0.7395 23.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
583 11.0342 0.0480 23.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
584 6.3813 -5.6938 24.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
585 5.6869 -4.3199 25.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
586 5.7271 -4.4664 23.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
587 8.1442 -4.4046 23.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
588 8.0989 -4.2361 25.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
589 6.7982 -2.1026 25.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
590 6.8609 -2.2317 23.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
591 9.0190 -1.3924 25.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
592 11.7922 -2.3257 21.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
593 13.9224 -1.0941 21.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
594 14.2283 0.8634 23.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
595 12.3805 1.6014 24.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
596 10.2368 0.4096 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
597 1 2 1 0
598 2 3 1 0
599 3 4 1 0
600 4 5 1 0
601 5 6 2 0
602 5 7 1 0
603 7 8 2 0
604 8 9 1 0
605 9 10 2 0
606 10 11 1 0
607 11 12 2 0
608 12 7 1 0
609 1 13 1 0
610 1 14 1 0
611 1 15 1 0
612 2 16 1 0
613 2 17 1 0
614 3 18 1 0
615 3 19 1 0
616 4 20 1 0
617 8 21 1 0
618 9 22 1 0
619 10 23 1 0
620 11 24 1 0
621 12 25 1 0
622 M CHG 1 1 1
623 M END
624 > <EmbedRMS> (9)
625 0.016207616209657
626
627 > <Hit> (9)
628 1
629
630 > <TETHERED ATOMS> (9)
631 5,7,8,9,10,11,12
632
633 $$$$
634 NCCNC(=O)c1ccccc1
635 RDKit 3D
636
637 23 23 0 0 0 0 0 0 0 0999 V2000
638 5.7941 0.2299 23.3727 N 0 0 0 0 0 0 0 0 0 0 0 0
639 6.6535 0.4470 22.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
640 8.1173 0.2071 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
641 8.3075 -1.1798 22.9875 N 0 0 0 0 0 2 0 0 0 0 0 0
642 9.5802 -1.8184 23.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
643 9.6176 -3.0712 23.2711 O 0 0 0 0 0 0 0 0 0 0 0 0
644 10.8492 -1.0606 23.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
645 11.9038 -1.4748 22.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
646 13.1152 -0.7787 22.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
647 13.2856 0.3278 23.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
648 12.2462 0.7372 23.9869 C 0 0 0 0 0 0 0 0 0 0 0 0
649 11.0338 0.0424 23.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
650 4.8025 0.3335 23.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
651 5.9692 1.0004 24.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
652 6.3588 -0.2495 21.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
653 6.5309 1.4890 21.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
654 8.4087 0.8941 23.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
655 8.7483 0.4192 21.6849 H 0 0 0 0 0 0 0 0 0 0 0 0
656 11.7852 -2.3318 21.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
657 13.9229 -1.0983 21.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
658 14.2252 0.8650 23.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
659 12.3844 1.5865 24.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
660 10.2543 0.3475 24.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
661 1 2 1 0
662 2 3 1 0
663 3 4 1 0
664 4 5 1 0
665 5 6 2 0
666 5 7 1 0
667 7 8 2 0
668 8 9 1 0
669 9 10 2 0
670 10 11 1 0
671 11 12 2 0
672 12 7 1 0
673 1 13 1 0
674 1 14 1 0
675 2 15 1 0
676 2 16 1 0
677 3 17 1 0
678 3 18 1 0
679 8 19 1 0
680 9 20 1 0
681 10 21 1 0
682 11 22 1 0
683 12 23 1 0
684 M CHG 1 4 -1
685 M END
686 > <EmbedRMS> (10)
687 0.015511451944884751
688
689 > <Hit> (10)
690 1
691
692 > <TETHERED ATOMS> (10)
693 5,7,8,9,10,11,12
694
695 $$$$
696 NCCNC(=O)c1ccccc1
697 RDKit 3D
698
699 24 24 0 0 0 0 0 0 0 0999 V2000
700 9.2631 -5.6224 23.5320 N 0 0 0 0 0 4 0 0 0 0 0 0
701 8.1387 -4.6857 23.5096 C 0 0 0 0 0 0 0 0 0 0 0 0
702 8.1880 -3.7742 22.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
703 9.3868 -2.9416 22.2841 N 0 0 0 0 0 2 0 0 0 0 0 0
704 9.5703 -1.8167 23.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
705 8.6348 -1.4593 23.9197 O 0 0 0 0 0 0 0 0 0 0 0 0
706 10.8513 -1.0706 23.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
707 11.9072 -1.4719 22.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
708 13.1177 -0.7754 22.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
709 13.2874 0.3279 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
710 12.2463 0.7380 23.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
711 11.0338 0.0436 23.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
712 9.2669 -6.2023 22.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
713 9.1629 -6.2551 24.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
714 10.1664 -5.1023 23.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
715 7.1851 -5.2581 23.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
716 8.1448 -4.0715 24.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
717 7.2838 -3.1288 22.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
718 8.1894 -4.3970 21.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
719 11.8024 -2.3256 21.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
720 13.9261 -1.0918 21.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
721 14.2264 0.8663 23.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
722 12.3795 1.5941 24.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
723 10.2414 0.3781 24.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
724 1 2 1 0
725 2 3 1 0
726 3 4 1 0
727 4 5 1 0
728 5 6 2 0
729 5 7 1 0
730 7 8 2 0
731 8 9 1 0
732 9 10 2 0
733 10 11 1 0
734 11 12 2 0
735 12 7 1 0
736 1 13 1 0
737 1 14 1 0
738 1 15 1 0
739 2 16 1 0
740 2 17 1 0
741 3 18 1 0
742 3 19 1 0
743 8 20 1 0
744 9 21 1 0
745 10 22 1 0
746 11 23 1 0
747 12 24 1 0
748 M CHG 2 1 1 4 -1
749 M END
750 > <EmbedRMS> (11)
751 0.01607866657479701
752
753 > <Hit> (11)
754 1
755
756 > <TETHERED ATOMS> (11)
757 5,7,8,9,10,11,12
758
759 $$$$
760 NCCNC(=O)c1ccccc1
761 RDKit 3D
762
763 24 24 0 0 0 0 0 0 0 0999 V2000
764 8.2348 -4.3715 25.6434 N 0 0 0 0 0 0 0 0 0 0 0 0
765 7.5502 -4.0150 24.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
766 7.4036 -2.4956 24.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
767 8.7113 -1.8408 24.2972 N 0 0 0 0 0 0 0 0 0 0 0 0
768 9.5721 -1.8219 23.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
769 9.2431 -2.4653 22.1113 O 0 0 0 0 0 0 0 0 0 0 0 0
770 10.8517 -1.0709 23.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
771 11.9032 -1.4694 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
772 13.1158 -0.7763 22.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
773 13.2888 0.3260 23.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
774 12.2482 0.7395 23.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
775 11.0342 0.0480 23.9868 C 0 0 0 0 0 0 0 0 0 0 0 0
776 7.5973 -4.1537 26.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
777 8.3696 -5.4085 25.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
778 6.5411 -4.4837 24.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
779 8.1271 -4.4044 23.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
780 6.8579 -2.2372 23.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
781 6.7989 -2.1220 25.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
782 9.0183 -1.3902 25.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
783 11.7921 -2.3257 21.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
784 13.9224 -1.0942 21.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
785 14.2283 0.8634 23.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
786 12.3806 1.6014 24.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
787 10.2368 0.4098 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
788 1 2 1 0
789 2 3 1 0
790 3 4 1 0
791 4 5 1 0
792 5 6 2 0
793 5 7 1 0
794 7 8 2 0
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796 9 10 2 0
797 10 11 1 0
798 11 12 2 0
799 12 7 1 0
800 1 13 1 0
801 1 14 1 0
802 2 15 1 0
803 2 16 1 0
804 3 17 1 0
805 3 18 1 0
806 4 19 1 0
807 8 20 1 0
808 9 21 1 0
809 10 22 1 0
810 11 23 1 0
811 12 24 1 0
812 M END
813 > <EmbedRMS> (12)
814 0.01620257377721421
815
816 > <Hit> (12)
817 1
818
819 > <TETHERED ATOMS> (12)
820 5,7,8,9,10,11,12
821
822 $$$$
823 CS(=O)(=O)NCCc1ccc(C(=O)O)cc1
824 RDKit 3D
825
826 27 27 0 0 0 0 0 0 0 0999 V2000
827 9.8448 -5.4799 26.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
828 8.4630 -4.3499 26.0676 S 0 0 0 0 0 6 0 0 0 0 0 0
829 7.1796 -5.1104 26.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
830 8.5187 -3.3734 27.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
831 8.4297 -3.5052 24.5470 N 0 0 0 0 0 2 0 0 0 0 0 0
832 9.7474 -3.0138 24.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
833 9.5855 -1.8497 23.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
834 10.8579 -1.0535 23.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
835 11.9103 -1.4667 22.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
836 13.1220 -0.7752 22.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
837 13.3024 0.3365 23.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
838 14.5861 1.0723 23.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
839 15.5364 0.7144 22.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
840 14.7616 2.1704 23.9942 O 0 0 0 0 0 1 0 0 0 0 0 0
841 12.2481 0.7399 23.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
842 11.0377 0.0453 23.9789 C 0 0 0 0 0 0 0 0 0 0 0 0
843 9.8389 -6.1503 25.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
844 10.7964 -4.9103 26.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
845 9.7602 -6.0885 27.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
846 10.2947 -2.6556 25.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
847 10.3297 -3.8335 23.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
848 9.3292 -2.2408 22.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
849 8.7481 -1.1927 23.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
850 11.7954 -2.3307 21.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
851 13.9196 -1.1138 21.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
852 12.3604 1.5876 24.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
853 10.2432 0.3597 24.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
854 1 2 1 0
855 2 3 2 0
856 2 4 2 0
857 2 5 1 0
858 5 6 1 0
859 6 7 1 0
860 7 8 1 0
861 8 9 2 0
862 9 10 1 0
863 10 11 2 0
864 11 12 1 0
865 12 13 2 0
866 12 14 1 0
867 11 15 1 0
868 15 16 2 0
869 16 8 1 0
870 1 17 1 0
871 1 18 1 0
872 1 19 1 0
873 6 20 1 0
874 6 21 1 0
875 7 22 1 0
876 7 23 1 0
877 9 24 1 0
878 10 25 1 0
879 15 26 1 0
880 16 27 1 0
881 M CHG 2 5 -1 14 -1
882 M END
883 > <EmbedRMS> (13)
884 0.058548333509641205
885
886 > <Hit> (13)
887 1
888
889 > <TETHERED ATOMS> (13)
890 1,2,3,4,5,6,7,8,9,10,11,15,16
891
892 $$$$
893 CS(=O)(=O)NCCc1ccc(C(=O)O)cc1
894 RDKit 3D
895
896 28 28 0 0 0 0 0 0 0 0999 V2000
897 9.8444 -5.4803 26.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
898 8.4617 -4.3513 26.0680 S 0 0 0 0 0 6 0 0 0 0 0 0
899 7.1785 -5.1119 26.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
900 8.5189 -3.3740 27.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
901 8.4280 -3.5065 24.5472 N 0 0 0 0 0 0 0 0 0 0 0 0
902 9.7477 -3.0117 24.1608 C 0 0 0 0 0 0 0 0 0 0 0 0
903 9.5866 -1.8490 23.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
904 10.8584 -1.0528 23.1254 C 0 0 0 0 0 0 0 0 0 0 0 0
905 11.9111 -1.4662 22.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
906 13.1227 -0.7748 22.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
907 13.3028 0.3368 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
908 14.5865 1.0726 23.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
909 15.5371 0.7148 22.4152 O 0 0 0 0 0 0 0 0 0 0 0 0
910 14.7618 2.1705 23.9953 O 0 0 0 0 0 1 0 0 0 0 0 0
911 12.2483 0.7401 23.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
912 11.0378 0.0456 23.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
913 9.8378 -6.1513 25.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
914 10.7956 -4.9099 26.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
915 9.7613 -6.0882 27.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
916 8.1092 -4.1867 23.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
917 10.2855 -2.6444 25.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
918 10.3518 -3.8250 23.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
919 8.7479 -1.1923 23.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
920 9.3325 -2.2424 22.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
921 11.7964 -2.3301 21.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
922 13.9206 -1.1134 21.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
923 12.3604 1.5876 24.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
924 10.2430 0.3597 24.6438 H 0 0 0 0 0 0 0 0 0 0 0 0
925 1 2 1 0
926 2 3 2 0
927 2 4 2 0
928 2 5 1 0
929 5 6 1 0
930 6 7 1 0
931 7 8 1 0
932 8 9 2 0
933 9 10 1 0
934 10 11 2 0
935 11 12 1 0
936 12 13 2 0
937 12 14 1 0
938 11 15 1 0
939 15 16 2 0
940 16 8 1 0
941 1 17 1 0
942 1 18 1 0
943 1 19 1 0
944 5 20 1 0
945 6 21 1 0
946 6 22 1 0
947 7 23 1 0
948 7 24 1 0
949 9 25 1 0
950 10 26 1 0
951 15 27 1 0
952 16 28 1 0
953 M CHG 1 14 -1
954 M END
955 > <EmbedRMS> (14)
956 0.05891078568463065
957
958 > <Hit> (14)
959 1
960
961 > <TETHERED ATOMS> (14)
962 1,2,3,4,5,6,7,8,9,10,11,15,16
963
964 $$$$