Mercurial > repos > bgruening > ctb_im_constrained_conf_gen

comparison test-data/constrained_conf_gen_output1.sdf @ 0:9c5121dd2fd4 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 05:25:31 -0400
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comparison
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-1:000000000000 0:9c5121dd2fd4
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543
544 $$$$
545
546 RDKit 3D
547
548 18 19 0 0 0 0 0 0 0 0999 V2000
549 8.2211 -0.4012 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0
550 6.8041 -0.1888 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
551 5.9572 -1.2556 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
552 4.5721 -1.0804 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
553 4.0036 0.1684 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
554 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
555 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
556 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
557 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
558 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
559 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
560 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
561 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
562 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
563 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
564 4.8541 1.2414 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
565 6.2435 1.0704 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
566 7.3251 2.5869 1.3443 Br 0 0 0 0 0 0 0 0 0 0 0 0
567 1 2 1 0
568 2 3 2 0
569 3 4 1 0
570 4 5 2 0
571 5 6 1 0
572 6 7 2 0
573 6 8 1 0
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576 10 11 1 0
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578 12 13 1 0
579 12 14 1 0
580 14 15 2 0
581 5 16 1 0
582 16 17 2 0
583 17 18 1 0
584 17 2 1 0
585 15 9 1 0
586 M END
587 > <reactant_uuid> (10)
588 e797baee-1ef0-4e16-a52b-c46cee9c3816
589
590 > <source_uuid> (10)
591 33509b1f-56f4-4a43-bc9f-5aea174b9dad
592
593 > <EmbedRMS> (10)
594 0.09908977877331335
595
596 > <SourceMolNum> (10)
597 5
598
599 > <ConformerNum> (10)
600 2
601
602 $$$$
603
604 RDKit 3D
605
606 21 23 0 0 0 0 0 0 0 0999 V2000
607 2.0656 1.5343 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
608 2.5365 0.3630 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
609 1.6534 -0.7555 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0
610 0.2537 -0.6255 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
611 -0.1931 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
612 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
613 -2.4164 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
614 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
615 -2.0257 -0.7175 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
616 -0.6776 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
617 3.9976 0.1689 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
618 4.5469 -0.6290 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
619 5.9284 -0.7959 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
620 6.7858 -0.1628 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
621 8.1761 -0.3105 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
622 9.0061 0.3314 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
623 8.4384 1.1148 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
624 7.0879 1.2504 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0
625 6.2496 0.6401 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
626 4.8603 0.8013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
627 4.3672 1.5710 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
628 1 2 2 0
629 2 3 1 0
630 3 4 1 0
631 4 5 2 0
632 5 6 1 0
633 6 7 2 0
634 7 8 1 0
635 7 9 1 0
636 9 10 2 0
637 2 11 1 0
638 11 12 2 0
639 12 13 1 0
640 13 14 2 0
641 14 15 1 0
642 15 16 2 0
643 16 17 1 0
644 17 18 2 0
645 18 19 1 0
646 19 20 2 0
647 20 21 1 0
648 10 4 1 0
649 20 11 1 0
650 19 14 1 0
651 M END
652 > <reactant_uuid> (11)
653 b22bca35-9de8-4b75-a678-3407df74df63
654
655 > <source_uuid> (11)
656 33509b1f-56f4-4a43-bc9f-5aea174b9dad
657
658 > <EmbedRMS> (11)
659 0.09853175587575172
660
661 > <SourceMolNum> (11)
662 6
663
664 > <ConformerNum> (11)
665 1
666
667 $$$$
668
669 RDKit 3D
670
671 21 23 0 0 0 0 0 0 0 0999 V2000
672 2.0656 1.5343 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0
673 2.5365 0.3630 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
674 1.6534 -0.7555 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0
675 0.2537 -0.6255 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
676 -0.1931 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
677 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
678 -2.4164 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
679 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
680 -2.0257 -0.7175 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
681 -0.6776 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
682 3.9976 0.1689 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
683 4.5469 -0.6290 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
684 5.9284 -0.7959 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
685 6.7858 -0.1628 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
686 8.1761 -0.3105 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
687 9.0061 0.3314 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
688 8.4384 1.1148 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
689 7.0879 1.2504 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0
690 6.2496 0.6401 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
691 4.8603 0.8013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
692 4.3672 1.5710 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0
693 1 2 2 0
694 2 3 1 0
695 3 4 1 0
696 4 5 2 0
697 5 6 1 0
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700 7 9 1 0
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702 2 11 1 0
703 11 12 2 0
704 12 13 1 0
705 13 14 2 0
706 14 15 1 0
707 15 16 2 0
708 16 17 1 0
709 17 18 2 0
710 18 19 1 0
711 19 20 2 0
712 20 21 1 0
713 10 4 1 0
714 20 11 1 0
715 19 14 1 0
716 M END
717 > <reactant_uuid> (12)
718 b22bca35-9de8-4b75-a678-3407df74df63
719
720 > <source_uuid> (12)
721 33509b1f-56f4-4a43-bc9f-5aea174b9dad
722
723 > <EmbedRMS> (12)
724 0.09853175587575172
725
726 > <SourceMolNum> (12)
727 6
728
729 > <ConformerNum> (12)
730 2
731
732 $$$$
733
734 RDKit 3D
735
736 21 23 0 0 0 0 0 0 0 0999 V2000
737 2.0602 1.5367 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
738 2.5357 0.3673 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
739 1.6544 -0.7515 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0
740 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
741 -0.1953 -0.0609 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
742 -1.5114 0.3801 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
743 -2.4172 0.0934 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
744 -3.6830 0.6689 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
745 -2.0239 -0.7223 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
746 -0.6757 -1.0475 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
747 4.0022 0.1623 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
748 4.5821 -0.9321 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
749 3.7836 -1.8073 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
750 5.9681 -1.1354 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
751 6.7925 -0.2572 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
752 6.2394 0.8385 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
753 7.0530 1.7286 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
754 6.4793 2.8072 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
755 5.0963 2.9856 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
756 4.3179 2.1164 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0
757 4.8412 1.0549 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
758 1 2 2 0
759 2 3 1 0
760 3 4 1 0
761 4 5 2 0
762 5 6 1 0
763 6 7 2 0
764 7 8 1 0
765 7 9 1 0
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767 2 11 1 0
768 11 12 2 0
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770 12 14 1 0
771 14 15 2 0
772 15 16 1 0
773 16 17 2 0
774 17 18 1 0
775 18 19 2 0
776 19 20 1 0
777 20 21 2 0
778 10 4 1 0
779 21 11 1 0
780 21 16 1 0
781 M END
782 > <reactant_uuid> (13)
783 ac5ad4e3-e047-4d72-aa94-cc59ef184e5b
784
785 > <source_uuid> (13)
786 33509b1f-56f4-4a43-bc9f-5aea174b9dad
787
788 > <EmbedRMS> (13)
789 0.09867502679738899
790
791 > <SourceMolNum> (13)
792 7
793
794 > <ConformerNum> (13)
795 1
796
797 $$$$
798
799 RDKit 3D
800
801 21 23 0 0 0 0 0 0 0 0999 V2000
802 2.0602 1.5367 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0
803 2.5357 0.3673 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
804 1.6544 -0.7515 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0
805 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
806 -0.1953 -0.0609 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0
807 -1.5114 0.3801 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
808 -2.4172 0.0934 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
809 -3.6830 0.6689 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
810 -2.0239 -0.7223 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
811 -0.6757 -1.0475 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
812 4.0022 0.1623 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
813 4.5821 -0.9321 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
814 3.7836 -1.8073 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
815 5.9681 -1.1354 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
816 6.7925 -0.2572 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
817 6.2394 0.8385 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
818 7.0530 1.7286 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
819 6.4793 2.8072 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
820 5.0963 2.9856 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
821 4.3179 2.1164 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0
822 4.8412 1.0549 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
823 1 2 2 0
824 2 3 1 0
825 3 4 1 0
826 4 5 2 0
827 5 6 1 0
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832 2 11 1 0
833 11 12 2 0
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838 16 17 2 0
839 17 18 1 0
840 18 19 2 0
841 19 20 1 0
842 20 21 2 0
843 10 4 1 0
844 21 11 1 0
845 21 16 1 0
846 M END
847 > <reactant_uuid> (14)
848 ac5ad4e3-e047-4d72-aa94-cc59ef184e5b
849
850 > <source_uuid> (14)
851 33509b1f-56f4-4a43-bc9f-5aea174b9dad
852
853 > <EmbedRMS> (14)
854 0.09867502679738899
855
856 > <SourceMolNum> (14)
857 7
858
859 > <ConformerNum> (14)
860 2
861
862 $$$$
863
864 RDKit 3D
865
866 20 21 0 0 0 0 0 0 0 0999 V2000
867 7.4282 0.0788 -2.8807 N 0 0 0 0 0 0 0 0 0 0 0 0
868 6.8367 0.0517 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
869 6.1007 0.0180 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
870 6.7720 -0.1900 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
871 6.0608 -0.2181 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
872 4.6649 -0.0531 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
873 3.9449 -0.0265 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
874 3.7378 1.8030 3.6964 Br 0 0 0 0 0 0 0 0 0 0 0 0
875 3.9882 0.1641 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
876 2.5345 0.3659 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0
877 2.0697 1.5386 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
878 1.6557 -0.7540 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0
879 0.2550 -0.6263 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
880 -0.1959 -0.0602 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
881 -1.5120 0.3804 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
882 -2.4168 0.0932 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
883 -3.6829 0.6680 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0
884 -2.0221 -0.7223 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
885 -0.6732 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
886 4.7134 0.1989 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
887 1 2 3 0
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900 14 15 1 0
901 15 16 2 0
902 16 17 1 0
903 16 18 1 0
904 18 19 2 0
905 9 20 2 0
906 20 3 1 0
907 19 13 1 0
908 M END
909 > <reactant_uuid> (15)
910 682bbdc9-ae06-420d-a7b8-7dd5097fa58c
911
912 > <source_uuid> (15)
913 33509b1f-56f4-4a43-bc9f-5aea174b9dad
914
915 > <EmbedRMS> (15)
916 0.09917347634195446
917
918 > <SourceMolNum> (15)
919 8
920
921 > <ConformerNum> (15)
922 1
923
924 $$$$
925
926 RDKit 3D
927
928 20 21 0 0 0 0 0 0 0 0999 V2000
929 7.4282 0.0788 -2.8807 N 0 0 0 0 0 0 0 0 0 0 0 0
930 6.8367 0.0517 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
931 6.1007 0.0180 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
932 6.7720 -0.1900 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
933 6.0608 -0.2181 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
934 4.6649 -0.0531 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0
935 3.9449 -0.0265 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
936 3.7378 1.8030 3.6964 Br 0 0 0 0 0 0 0 0 0 0 0 0
937 3.9882 0.1641 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
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939 2.0697 1.5386 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0
940 1.6557 -0.7540 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0
941 0.2550 -0.6263 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
942 -0.1959 -0.0602 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
943 -1.5120 0.3804 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
944 -2.4168 0.0932 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
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946 -2.0221 -0.7223 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
947 -0.6732 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
948 4.7134 0.1989 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
949 1 2 3 0
950 2 3 1 0
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952 4 5 1 0
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963 15 16 2 0
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967 9 20 2 0
968 20 3 1 0
969 19 13 1 0
970 M END
971 > <reactant_uuid> (16)
972 682bbdc9-ae06-420d-a7b8-7dd5097fa58c
973
974 > <source_uuid> (16)
975 33509b1f-56f4-4a43-bc9f-5aea174b9dad
976
977 > <EmbedRMS> (16)
978 0.09917347634195446
979
980 > <SourceMolNum> (16)
981 8
982
983 > <ConformerNum> (16)
984 2
985
986 $$$$
987
988 RDKit 3D
989
990 18 19 0 0 0 0 0 0 0 0999 V2000
991 2.0655 1.5369 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
992 2.5359 0.3651 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
993 1.6539 -0.7507 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
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995 -0.1926 -0.0628 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
996 -1.5073 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
997 -2.4162 0.0954 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
998 -3.6857 0.6625 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0
999 -2.0261 -0.7177 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
1000 -0.6781 -1.0455 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
1001 3.9968 0.1638 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
1002 4.7661 1.0308 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
1003 6.1411 0.8352 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
1004 6.7665 -0.2252 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
1005 6.0228 -1.0852 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
1006 6.8430 -2.3949 -0.8280 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1007 4.6415 -0.8887 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
1008 3.9494 -1.7264 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
1009 1 2 2 0
1010 2 3 1 0
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1021 13 14 2 0
1022 14 15 1 0
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1024 15 17 2 0
1025 17 18 1 0
1026 10 4 1 0
1027 17 11 1 0
1028 M END
1029 > <reactant_uuid> (17)
1030 f0a5bed1-c853-4b79-a075-80c580c90024
1031
1032 > <source_uuid> (17)
1033 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1034
1035 > <EmbedRMS> (17)
1036 0.09599953941976565
1037
1038 > <SourceMolNum> (17)
1039 9
1040
1041 > <ConformerNum> (17)
1042 1
1043
1044 $$$$
1045
1046 RDKit 3D
1047
1048 18 19 0 0 0 0 0 0 0 0999 V2000
1049 2.0655 1.5369 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
1050 2.5359 0.3651 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
1051 1.6539 -0.7507 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
1052 0.2540 -0.6268 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
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1054 -1.5073 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
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1057 -2.0261 -0.7177 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
1058 -0.6781 -1.0455 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
1059 3.9968 0.1638 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
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1074 7 9 1 0
1075 9 10 2 0
1076 2 11 1 0
1077 11 12 2 0
1078 12 13 1 0
1079 13 14 2 0
1080 14 15 1 0
1081 15 16 1 0
1082 15 17 2 0
1083 17 18 1 0
1084 10 4 1 0
1085 17 11 1 0
1086 M END
1087 > <reactant_uuid> (18)
1088 f0a5bed1-c853-4b79-a075-80c580c90024
1089
1090 > <source_uuid> (18)
1091 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1092
1093 > <EmbedRMS> (18)
1094 0.09599953941976565
1095
1096 > <SourceMolNum> (18)
1097 9
1098
1099 > <ConformerNum> (18)
1100 2
1101
1102 $$$$
1103
1104 RDKit 3D
1105
1106 19 20 0 0 0 0 0 0 0 0999 V2000
1107 9.3745 -0.4734 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0
1108 8.2264 -0.3344 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
1109 6.7982 -0.1615 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
1110 5.9661 -0.9593 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
1111 4.5797 -0.7922 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
1112 4.0042 0.1739 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1113 2.5379 0.3609 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
1114 2.0628 1.5307 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
1115 1.6522 -0.7585 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0
1116 0.2530 -0.6244 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
1117 -0.1937 -0.0606 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
1118 -1.5085 0.3810 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
1119 -2.4169 0.0960 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
1120 -3.6866 0.6624 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
1121 -2.0262 -0.7171 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
1122 -0.6781 -1.0443 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
1123 4.8488 0.9815 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1124 4.3060 1.9446 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
1125 6.2398 0.8086 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
1126 1 2 3 0
1127 2 3 1 0
1128 3 4 2 0
1129 4 5 1 0
1130 5 6 2 0
1131 6 7 1 0
1132 7 8 2 0
1133 7 9 1 0
1134 9 10 1 0
1135 10 11 2 0
1136 11 12 1 0
1137 12 13 2 0
1138 13 14 1 0
1139 13 15 1 0
1140 15 16 2 0
1141 6 17 1 0
1142 17 18 1 0
1143 17 19 2 0
1144 19 3 1 0
1145 16 10 1 0
1146 M END
1147 > <reactant_uuid> (19)
1148 fb200304-faaf-4632-a4ba-abd2e7aebb08
1149
1150 > <source_uuid> (19)
1151 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1152
1153 > <EmbedRMS> (19)
1154 0.10071346103380113
1155
1156 > <SourceMolNum> (19)
1157 10
1158
1159 > <ConformerNum> (19)
1160 1
1161
1162 $$$$
1163
1164 RDKit 3D
1165
1166 19 20 0 0 0 0 0 0 0 0999 V2000
1167 9.3745 -0.4734 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0
1168 8.2264 -0.3344 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
1169 6.7982 -0.1615 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0
1170 5.9661 -0.9593 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
1171 4.5797 -0.7922 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
1172 4.0042 0.1739 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1173 2.5379 0.3609 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
1174 2.0628 1.5307 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0
1175 1.6522 -0.7585 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0
1176 0.2530 -0.6244 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
1177 -0.1937 -0.0606 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
1178 -1.5085 0.3810 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
1179 -2.4169 0.0960 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
1180 -3.6866 0.6624 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
1181 -2.0262 -0.7171 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
1182 -0.6781 -1.0443 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
1183 4.8488 0.9815 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1184 4.3060 1.9446 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
1185 6.2398 0.8086 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
1186 1 2 3 0
1187 2 3 1 0
1188 3 4 2 0
1189 4 5 1 0
1190 5 6 2 0
1191 6 7 1 0
1192 7 8 2 0
1193 7 9 1 0
1194 9 10 1 0
1195 10 11 2 0
1196 11 12 1 0
1197 12 13 2 0
1198 13 14 1 0
1199 13 15 1 0
1200 15 16 2 0
1201 6 17 1 0
1202 17 18 1 0
1203 17 19 2 0
1204 19 3 1 0
1205 16 10 1 0
1206 M END
1207 > <reactant_uuid> (20)
1208 fb200304-faaf-4632-a4ba-abd2e7aebb08
1209
1210 > <source_uuid> (20)
1211 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1212
1213 > <EmbedRMS> (20)
1214 0.10071346103380113
1215
1216 > <SourceMolNum> (20)
1217 10
1218
1219 > <ConformerNum> (20)
1220 2
1221
1222 $$$$
1223
1224 RDKit 3D
1225
1226 20 21 0 0 0 0 0 0 0 0999 V2000
1227 8.9791 -0.9693 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1228 8.1968 -0.2798 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
1229 6.8017 -0.1432 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
1230 6.1620 0.5621 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1231 4.7753 0.7243 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
1232 3.9979 0.1711 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
1233 2.5363 0.3628 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1234 2.0670 1.5340 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
1235 1.6534 -0.7579 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
1236 0.2536 -0.6247 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
1237 -0.1970 -0.0594 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
1238 -1.5130 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
1239 -2.4176 0.0935 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
1240 -3.6838 0.6682 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
1241 -2.0228 -0.7220 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
1242 -0.6739 -1.0466 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
1243 4.6387 -0.5248 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
1244 3.9023 -1.0290 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
1245 3.3127 -1.4326 3.6400 N 0 0 0 0 0 0 0 0 0 0 0 0
1246 6.0323 -0.6829 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
1247 1 2 1 0
1248 2 3 1 0
1249 3 4 2 0
1250 4 5 1 0
1251 5 6 2 0
1252 6 7 1 0
1253 7 8 2 0
1254 7 9 1 0
1255 9 10 1 0
1256 10 11 2 0
1257 11 12 1 0
1258 12 13 2 0
1259 13 14 1 0
1260 13 15 1 0
1261 15 16 2 0
1262 6 17 1 0
1263 17 18 1 0
1264 18 19 3 0
1265 17 20 2 0
1266 20 3 1 0
1267 16 10 1 0
1268 M END
1269 > <reactant_uuid> (21)
1270 82941378-7bf6-49b8-9e3a-f371e7606eb1
1271
1272 > <source_uuid> (21)
1273 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1274
1275 > <EmbedRMS> (21)
1276 0.10176377043128523
1277
1278 > <SourceMolNum> (21)
1279 11
1280
1281 > <ConformerNum> (21)
1282 1
1283
1284 $$$$
1285
1286 RDKit 3D
1287
1288 20 21 0 0 0 0 0 0 0 0999 V2000
1289 8.9791 -0.9693 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 8.1968 -0.2798 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
1291 6.8017 -0.1432 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
1292 6.1620 0.5621 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
1293 4.7753 0.7243 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
1294 3.9979 0.1711 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
1295 2.5363 0.3628 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
1296 2.0670 1.5340 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
1297 1.6534 -0.7579 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
1298 0.2536 -0.6247 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
1299 -0.1970 -0.0594 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
1300 -1.5130 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
1301 -2.4176 0.0935 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
1302 -3.6838 0.6682 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
1303 -2.0228 -0.7220 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
1304 -0.6739 -1.0466 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
1305 4.6387 -0.5248 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
1306 3.9023 -1.0290 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
1307 3.3127 -1.4326 3.6400 N 0 0 0 0 0 0 0 0 0 0 0 0
1308 6.0323 -0.6829 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0
1309 1 2 1 0
1310 2 3 1 0
1311 3 4 2 0
1312 4 5 1 0
1313 5 6 2 0
1314 6 7 1 0
1315 7 8 2 0
1316 7 9 1 0
1317 9 10 1 0
1318 10 11 2 0
1319 11 12 1 0
1320 12 13 2 0
1321 13 14 1 0
1322 13 15 1 0
1323 15 16 2 0
1324 6 17 1 0
1325 17 18 1 0
1326 18 19 3 0
1327 17 20 2 0
1328 20 3 1 0
1329 16 10 1 0
1330 M END
1331 > <reactant_uuid> (22)
1332 82941378-7bf6-49b8-9e3a-f371e7606eb1
1333
1334 > <source_uuid> (22)
1335 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1336
1337 > <EmbedRMS> (22)
1338 0.10176377043128523
1339
1340 > <SourceMolNum> (22)
1341 11
1342
1343 > <ConformerNum> (22)
1344 2
1345
1346 $$$$
1347
1348 RDKit 3D
1349
1350 20 22 0 0 0 0 0 0 0 0999 V2000
1351 6.6103 3.5793 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
1352 6.1229 2.5000 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
1353 6.9494 1.6766 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0
1354 6.2454 0.8294 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
1355 6.8282 -0.1444 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
1356 5.9961 -0.9649 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
1357 4.5975 -0.8092 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
1358 4.0033 0.1740 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
1359 2.5379 0.3613 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
1360 2.0624 1.5308 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
1361 1.6528 -0.7581 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0
1362 0.2532 -0.6244 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1363 -0.1961 -0.0589 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
1364 -1.5123 0.3813 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
1365 -2.4178 0.0939 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1366 -3.6838 0.6688 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
1367 -2.0240 -0.7219 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
1368 -0.6756 -1.0468 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
1369 4.8649 0.9840 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
1370 4.4968 2.2262 -1.2944 S 0 0 0 0 0 0 0 0 0 0 0 0
1371 1 2 1 0
1372 2 3 2 0
1373 3 4 1 0
1374 4 5 2 0
1375 5 6 1 0
1376 6 7 2 0
1377 7 8 1 0
1378 8 9 1 0
1379 9 10 2 0
1380 9 11 1 0
1381 11 12 1 0
1382 12 13 2 0
1383 13 14 1 0
1384 14 15 2 0
1385 15 16 1 0
1386 15 17 1 0
1387 17 18 2 0
1388 8 19 2 0
1389 19 20 1 0
1390 20 2 1 0
1391 19 4 1 0
1392 18 12 1 0
1393 M END
1394 > <reactant_uuid> (23)
1395 403b5659-2f1c-49bc-b3ab-bd94fdde3d05
1396
1397 > <source_uuid> (23)
1398 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1399
1400 > <EmbedRMS> (23)
1401 0.1010238285060167
1402
1403 > <SourceMolNum> (23)
1404 12
1405
1406 > <ConformerNum> (23)
1407 1
1408
1409 $$$$
1410
1411 RDKit 3D
1412
1413 20 22 0 0 0 0 0 0 0 0999 V2000
1414 6.6103 3.5793 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
1415 6.1229 2.5000 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
1416 6.9494 1.6766 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0
1417 6.2454 0.8294 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
1418 6.8282 -0.1444 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
1419 5.9961 -0.9649 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
1420 4.5975 -0.8092 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
1421 4.0033 0.1740 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
1422 2.5379 0.3613 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
1423 2.0624 1.5308 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
1424 1.6528 -0.7581 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0
1425 0.2532 -0.6244 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1426 -0.1961 -0.0589 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
1427 -1.5123 0.3813 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
1428 -2.4178 0.0939 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
1429 -3.6838 0.6688 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
1430 -2.0240 -0.7219 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
1431 -0.6756 -1.0468 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
1432 4.8649 0.9840 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
1433 4.4968 2.2262 -1.2944 S 0 0 0 0 0 0 0 0 0 0 0 0
1434 1 2 1 0
1435 2 3 2 0
1436 3 4 1 0
1437 4 5 2 0
1438 5 6 1 0
1439 6 7 2 0
1440 7 8 1 0
1441 8 9 1 0
1442 9 10 2 0
1443 9 11 1 0
1444 11 12 1 0
1445 12 13 2 0
1446 13 14 1 0
1447 14 15 2 0
1448 15 16 1 0
1449 15 17 1 0
1450 17 18 2 0
1451 8 19 2 0
1452 19 20 1 0
1453 20 2 1 0
1454 19 4 1 0
1455 18 12 1 0
1456 M END
1457 > <reactant_uuid> (24)
1458 403b5659-2f1c-49bc-b3ab-bd94fdde3d05
1459
1460 > <source_uuid> (24)
1461 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1462
1463 > <EmbedRMS> (24)
1464 0.1010238285060167
1465
1466 > <SourceMolNum> (24)
1467 12
1468
1469 > <ConformerNum> (24)
1470 2
1471
1472 $$$$
1473
1474 RDKit 3D
1475
1476 19 20 0 0 0 0 0 0 0 0999 V2000
1477 2.0585 1.5342 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
1478 2.5370 0.3658 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
1479 1.6537 -0.7529 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
1480 0.2539 -0.6264 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
1481 -0.1922 -0.0623 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
1482 -1.5071 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
1483 -2.4163 0.0958 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
1484 -3.6858 0.6629 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
1485 -2.0266 -0.7172 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1486 -0.6789 -1.0449 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
1487 4.0039 0.1649 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
1488 4.5571 -1.0720 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
1489 5.9406 -1.2725 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
1490 6.4476 -2.4738 -0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0
1491 6.7942 -0.2360 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
1492 8.1761 -0.4156 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
1493 6.2553 0.9977 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
1494 4.8722 1.2043 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
1495 4.3889 2.4131 1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0
1496 1 2 2 0
1497 2 3 1 0
1498 3 4 1 0
1499 4 5 2 0
1500 5 6 1 0
1501 6 7 2 0
1502 7 8 1 0
1503 7 9 1 0
1504 9 10 2 0
1505 2 11 1 0
1506 11 12 2 0
1507 12 13 1 0
1508 13 14 1 0
1509 13 15 2 0
1510 15 16 1 0
1511 15 17 1 0
1512 17 18 2 0
1513 18 19 1 0
1514 10 4 1 0
1515 18 11 1 0
1516 M END
1517 > <reactant_uuid> (25)
1518 fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0
1519
1520 > <source_uuid> (25)
1521 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1522
1523 > <EmbedRMS> (25)
1524 0.09879091579514199
1525
1526 > <SourceMolNum> (25)
1527 13
1528
1529 > <ConformerNum> (25)
1530 1
1531
1532 $$$$
1533
1534 RDKit 3D
1535
1536 19 20 0 0 0 0 0 0 0 0999 V2000
1537 2.0585 1.5342 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0
1538 2.5370 0.3658 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
1539 1.6537 -0.7529 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0
1540 0.2539 -0.6264 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
1541 -0.1922 -0.0623 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
1542 -1.5071 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
1543 -2.4163 0.0958 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
1544 -3.6858 0.6629 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
1545 -2.0266 -0.7172 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
1546 -0.6789 -1.0449 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
1547 4.0039 0.1649 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
1548 4.5571 -1.0720 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
1549 5.9406 -1.2725 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
1550 6.4476 -2.4738 -0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0
1551 6.7942 -0.2360 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
1552 8.1761 -0.4156 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
1553 6.2553 0.9977 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
1554 4.8722 1.2043 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
1555 4.3889 2.4131 1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0
1556 1 2 2 0
1557 2 3 1 0
1558 3 4 1 0
1559 4 5 2 0
1560 5 6 1 0
1561 6 7 2 0
1562 7 8 1 0
1563 7 9 1 0
1564 9 10 2 0
1565 2 11 1 0
1566 11 12 2 0
1567 12 13 1 0
1568 13 14 1 0
1569 13 15 2 0
1570 15 16 1 0
1571 15 17 1 0
1572 17 18 2 0
1573 18 19 1 0
1574 10 4 1 0
1575 18 11 1 0
1576 M END
1577 > <reactant_uuid> (26)
1578 fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0
1579
1580 > <source_uuid> (26)
1581 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1582
1583 > <EmbedRMS> (26)
1584 0.09879091579514199
1585
1586 > <SourceMolNum> (26)
1587 13
1588
1589 > <ConformerNum> (26)
1590 2
1591
1592 $$$$
1593
1594 RDKit 3D
1595
1596 23 24 0 0 0 0 0 0 0 0999 V2000
1597 2.0618 1.5278 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
1598 2.5391 0.3586 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
1599 1.6516 -0.7608 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0
1600 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
1601 -0.1966 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
1602 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
1603 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
1604 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
1605 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1606 -0.6765 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
1607 4.0081 0.1798 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
1608 4.6097 -0.8794 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1609 5.9981 -1.0139 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
1610 6.8294 -0.0869 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
1611 8.3341 -0.2493 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
1612 8.6911 -1.0382 1.7708 F 0 0 0 0 0 0 0 0 0 0 0 0
1613 8.9460 0.9812 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0
1614 8.8033 -0.8497 -0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0
1615 6.2281 0.9671 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1616 7.0117 1.9040 -0.8960 N 0 0 0 0 0 4 0 0 0 0 0 0
1617 6.6535 3.0972 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
1618 8.0305 1.4620 -1.7075 O 0 0 0 0 0 1 0 0 0 0 0 0
1619 4.8282 1.1000 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
1620 1 2 2 0
1621 2 3 1 0
1622 3 4 1 0
1623 4 5 2 0
1624 5 6 1 0
1625 6 7 2 0
1626 7 8 1 0
1627 7 9 1 0
1628 9 10 2 0
1629 2 11 1 0
1630 11 12 2 0
1631 12 13 1 0
1632 13 14 2 0
1633 14 15 1 0
1634 15 16 1 0
1635 15 17 1 0
1636 15 18 1 0
1637 14 19 1 0
1638 19 20 1 0
1639 20 21 2 0
1640 20 22 1 0
1641 19 23 2 0
1642 10 4 1 0
1643 23 11 1 0
1644 M CHG 2 20 1 22 -1
1645 M END
1646 > <reactant_uuid> (27)
1647 262f46ca-066c-44f4-8233-0929e73bb8a7
1648
1649 > <source_uuid> (27)
1650 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1651
1652 > <EmbedRMS> (27)
1653 0.10253935229321495
1654
1655 > <SourceMolNum> (27)
1656 14
1657
1658 > <ConformerNum> (27)
1659 1
1660
1661 $$$$
1662
1663 RDKit 3D
1664
1665 23 24 0 0 0 0 0 0 0 0999 V2000
1666 2.0618 1.5278 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
1667 2.5391 0.3586 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
1668 1.6516 -0.7608 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0
1669 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
1670 -0.1966 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
1671 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
1672 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
1673 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
1674 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
1675 -0.6765 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
1676 4.0081 0.1798 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
1677 4.6097 -0.8794 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
1678 5.9981 -1.0139 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
1679 6.8294 -0.0869 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0
1680 8.3341 -0.2493 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0
1681 8.6911 -1.0382 1.7708 F 0 0 0 0 0 0 0 0 0 0 0 0
1682 8.9460 0.9812 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0
1683 8.8033 -0.8497 -0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0
1684 6.2281 0.9671 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
1685 7.0117 1.9040 -0.8960 N 0 0 0 0 0 4 0 0 0 0 0 0
1686 6.6535 3.0972 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
1687 8.0305 1.4620 -1.7075 O 0 0 0 0 0 1 0 0 0 0 0 0
1688 4.8282 1.1000 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
1689 1 2 2 0
1690 2 3 1 0
1691 3 4 1 0
1692 4 5 2 0
1693 5 6 1 0
1694 6 7 2 0
1695 7 8 1 0
1696 7 9 1 0
1697 9 10 2 0
1698 2 11 1 0
1699 11 12 2 0
1700 12 13 1 0
1701 13 14 2 0
1702 14 15 1 0
1703 15 16 1 0
1704 15 17 1 0
1705 15 18 1 0
1706 14 19 1 0
1707 19 20 1 0
1708 20 21 2 0
1709 20 22 1 0
1710 19 23 2 0
1711 10 4 1 0
1712 23 11 1 0
1713 M CHG 2 20 1 22 -1
1714 M END
1715 > <reactant_uuid> (28)
1716 262f46ca-066c-44f4-8233-0929e73bb8a7
1717
1718 > <source_uuid> (28)
1719 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1720
1721 > <EmbedRMS> (28)
1722 0.10253935229321495
1723
1724 > <SourceMolNum> (28)
1725 14
1726
1727 > <ConformerNum> (28)
1728 2
1729
1730 $$$$
1731
1732 RDKit 3D
1733
1734 19 20 0 0 0 0 0 0 0 0999 V2000
1735 6.4129 4.4651 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
1736 6.7779 3.3163 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
1737 7.1537 2.1340 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
1738 6.2542 1.0649 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
1739 6.7921 -0.1917 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
1740 5.9556 -1.2579 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
1741 4.5707 -1.0817 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
1742 4.0037 0.1682 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1743 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
1744 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
1745 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
1746 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
1747 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
1748 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
1749 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1750 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
1751 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1752 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1753 4.8554 1.2417 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
1754 1 2 2 0
1755 2 3 2 3
1756 3 4 1 0
1757 4 5 2 0
1758 5 6 1 0
1759 6 7 2 0
1760 7 8 1 0
1761 8 9 1 0
1762 9 10 2 0
1763 9 11 1 0
1764 11 12 1 0
1765 12 13 2 0
1766 13 14 1 0
1767 14 15 2 0
1768 15 16 1 0
1769 15 17 1 0
1770 17 18 2 0
1771 8 19 2 0
1772 19 4 1 0
1773 18 12 1 0
1774 M END
1775 > <reactant_uuid> (29)
1776 389ce5d9-0b6e-484b-add2-696173286ba7
1777
1778 > <source_uuid> (29)
1779 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1780
1781 > <EmbedRMS> (29)
1782 0.09909991971807734
1783
1784 > <SourceMolNum> (29)
1785 15
1786
1787 > <ConformerNum> (29)
1788 1
1789
1790 $$$$
1791
1792 RDKit 3D
1793
1794 19 20 0 0 0 0 0 0 0 0999 V2000
1795 6.4129 4.4651 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0
1796 6.7779 3.3163 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0
1797 7.1537 2.1340 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0
1798 6.2542 1.0649 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0
1799 6.7921 -0.1917 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
1800 5.9556 -1.2579 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
1801 4.5707 -1.0817 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
1802 4.0037 0.1682 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1803 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
1804 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
1805 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
1806 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
1807 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
1808 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
1809 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
1810 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
1811 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1812 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1813 4.8554 1.2417 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
1814 1 2 2 0
1815 2 3 2 3
1816 3 4 1 0
1817 4 5 2 0
1818 5 6 1 0
1819 6 7 2 0
1820 7 8 1 0
1821 8 9 1 0
1822 9 10 2 0
1823 9 11 1 0
1824 11 12 1 0
1825 12 13 2 0
1826 13 14 1 0
1827 14 15 2 0
1828 15 16 1 0
1829 15 17 1 0
1830 17 18 2 0
1831 8 19 2 0
1832 19 4 1 0
1833 18 12 1 0
1834 M END
1835 > <reactant_uuid> (30)
1836 389ce5d9-0b6e-484b-add2-696173286ba7
1837
1838 > <source_uuid> (30)
1839 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1840
1841 > <EmbedRMS> (30)
1842 0.09909991971807734
1843
1844 > <SourceMolNum> (30)
1845 15
1846
1847 > <ConformerNum> (30)
1848 2
1849
1850 $$$$
1851
1852 RDKit 3D
1853
1854 19 20 0 0 0 0 0 0 0 0999 V2000
1855 9.4561 -2.4578 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
1856 8.8541 -1.4026 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
1857 8.2348 -0.3166 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0
1858 6.8058 -0.1816 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
1859 5.9598 -1.2579 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
1860 4.5732 -1.0821 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1861 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1862 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
1863 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
1864 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
1865 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
1866 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
1867 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
1868 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1869 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
1870 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1871 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1872 4.8541 1.2427 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
1873 6.2401 1.0654 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
1874 1 2 2 0
1875 2 3 2 3
1876 3 4 1 0
1877 4 5 2 0
1878 5 6 1 0
1879 6 7 2 0
1880 7 8 1 0
1881 8 9 2 0
1882 8 10 1 0
1883 10 11 1 0
1884 11 12 2 0
1885 12 13 1 0
1886 13 14 2 0
1887 14 15 1 0
1888 14 16 1 0
1889 16 17 2 0
1890 7 18 1 0
1891 18 19 2 0
1892 19 4 1 0
1893 17 11 1 0
1894 M END
1895 > <reactant_uuid> (31)
1896 a5e26ae8-b372-4719-9fdb-c5edbd8abe2f
1897
1898 > <source_uuid> (31)
1899 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1900
1901 > <EmbedRMS> (31)
1902 0.09908994323441275
1903
1904 > <SourceMolNum> (31)
1905 16
1906
1907 > <ConformerNum> (31)
1908 1
1909
1910 $$$$
1911
1912 RDKit 3D
1913
1914 19 20 0 0 0 0 0 0 0 0999 V2000
1915 9.4561 -2.4578 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0
1916 8.8541 -1.4026 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
1917 8.2348 -0.3166 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0
1918 6.8058 -0.1816 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
1919 5.9598 -1.2579 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
1920 4.5732 -1.0821 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1921 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
1922 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
1923 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
1924 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
1925 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
1926 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
1927 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
1928 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1929 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
1930 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
1931 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1932 4.8541 1.2427 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0
1933 6.2401 1.0654 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
1934 1 2 2 0
1935 2 3 2 3
1936 3 4 1 0
1937 4 5 2 0
1938 5 6 1 0
1939 6 7 2 0
1940 7 8 1 0
1941 8 9 2 0
1942 8 10 1 0
1943 10 11 1 0
1944 11 12 2 0
1945 12 13 1 0
1946 13 14 2 0
1947 14 15 1 0
1948 14 16 1 0
1949 16 17 2 0
1950 7 18 1 0
1951 18 19 2 0
1952 19 4 1 0
1953 17 11 1 0
1954 M END
1955 > <reactant_uuid> (32)
1956 a5e26ae8-b372-4719-9fdb-c5edbd8abe2f
1957
1958 > <source_uuid> (32)
1959 33509b1f-56f4-4a43-bc9f-5aea174b9dad
1960
1961 > <EmbedRMS> (32)
1962 0.09908994323441275
1963
1964 > <SourceMolNum> (32)
1965 16
1966
1967 > <ConformerNum> (32)
1968 2
1969
1970 $$$$
1971
1972 RDKit 3D
1973
1974 21 22 0 0 0 0 0 0 0 0999 V2000
1975 8.3000 3.9314 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
1976 7.3324 3.0708 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
1977 6.6303 3.5696 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
1978 7.2670 1.7031 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1979 6.3120 0.8440 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
1980 6.7721 -0.2500 0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0
1981 5.8755 -1.1276 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0
1982 4.5059 -0.9113 1.2775 C 0 0 0 0 0 3 0 0 0 0 0 0
1983 4.0055 0.1696 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
1984 2.5377 0.3637 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
1985 2.0598 1.5323 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
1986 1.6531 -0.7549 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
1987 0.2534 -0.6254 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
1988 -0.1954 -0.0595 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
1989 -1.5116 0.3809 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
1990 -2.4176 0.0937 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
1991 -3.6835 0.6690 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
1992 -2.0246 -0.7222 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
1993 -0.6765 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
1994 4.9187 1.0397 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
1995 4.4257 2.1241 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
1996 1 2 1 0
1997 2 3 2 0
1998 2 4 1 0
1999 4 5 1 0
2000 5 6 2 0
2001 6 7 1 0
2002 7 8 2 0
2003 8 9 1 0
2004 9 10 1 0
2005 10 11 2 0
2006 10 12 1 0
2007 12 13 1 0
2008 13 14 2 0
2009 14 15 1 0
2010 15 16 2 0
2011 16 17 1 0
2012 16 18 1 0
2013 18 19 2 0
2014 9 20 2 0
2015 20 21 1 0
2016 20 5 1 0
2017 19 13 1 0
2018 M CHG 3 6 -1 7 -1 8 -1
2019 M END
2020 > <reactant_uuid> (33)
2021 6fc4cd09-2c74-42cc-9575-38da9605d00b
2022
2023 > <source_uuid> (33)
2024 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2025
2026 > <EmbedRMS> (33)
2027 0.0988110896786019
2028
2029 > <SourceMolNum> (33)
2030 17
2031
2032 > <ConformerNum> (33)
2033 1
2034
2035 $$$$
2036
2037 RDKit 3D
2038
2039 21 22 0 0 0 0 0 0 0 0999 V2000
2040 8.3000 3.9314 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0
2041 7.3324 3.0708 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
2042 6.6303 3.5696 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
2043 7.2670 1.7031 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
2044 6.3120 0.8440 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
2045 6.7721 -0.2500 0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0
2046 5.8755 -1.1276 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0
2047 4.5059 -0.9113 1.2775 C 0 0 0 0 0 3 0 0 0 0 0 0
2048 4.0055 0.1696 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
2049 2.5377 0.3637 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
2050 2.0598 1.5323 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0
2051 1.6531 -0.7549 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0
2052 0.2534 -0.6254 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
2053 -0.1954 -0.0595 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
2054 -1.5116 0.3809 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
2055 -2.4176 0.0937 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
2056 -3.6835 0.6690 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
2057 -2.0246 -0.7222 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
2058 -0.6765 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
2059 4.9187 1.0397 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
2060 4.4257 2.1241 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
2061 1 2 1 0
2062 2 3 2 0
2063 2 4 1 0
2064 4 5 1 0
2065 5 6 2 0
2066 6 7 1 0
2067 7 8 2 0
2068 8 9 1 0
2069 9 10 1 0
2070 10 11 2 0
2071 10 12 1 0
2072 12 13 1 0
2073 13 14 2 0
2074 14 15 1 0
2075 15 16 2 0
2076 16 17 1 0
2077 16 18 1 0
2078 18 19 2 0
2079 9 20 2 0
2080 20 21 1 0
2081 20 5 1 0
2082 19 13 1 0
2083 M CHG 3 6 -1 7 -1 8 -1
2084 M END
2085 > <reactant_uuid> (34)
2086 6fc4cd09-2c74-42cc-9575-38da9605d00b
2087
2088 > <source_uuid> (34)
2089 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2090
2091 > <EmbedRMS> (34)
2092 0.0988110896786019
2093
2094 > <SourceMolNum> (34)
2095 17
2096
2097 > <ConformerNum> (34)
2098 2
2099
2100 $$$$
2101
2102 RDKit 3D
2103
2104 19 20 0 0 0 0 0 0 0 0999 V2000
2105 3.1500 0.0385 -3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
2106 3.5042 -0.6628 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
2107 3.9519 -1.5513 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
2108 4.6695 -0.7610 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2109 6.0669 -0.8908 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
2110 6.7851 -0.1264 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
2111 6.1235 0.7889 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
2112 4.7397 0.9390 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2113 3.9957 0.1644 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
2114 2.5349 0.3647 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
2115 2.0662 1.5370 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
2116 1.6538 -0.7502 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
2117 0.2541 -0.6272 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2118 -0.1919 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
2119 -1.5066 0.3795 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
2120 -2.4159 0.0954 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2121 -3.6854 0.6627 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
2122 -2.0263 -0.7177 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2123 -0.6786 -1.0455 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
2124 1 2 3 0
2125 2 3 1 0
2126 3 4 1 0
2127 4 5 2 0
2128 5 6 1 0
2129 6 7 2 0
2130 7 8 1 0
2131 8 9 2 0
2132 9 10 1 0
2133 10 11 2 0
2134 10 12 1 0
2135 12 13 1 0
2136 13 14 2 0
2137 14 15 1 0
2138 15 16 2 0
2139 16 17 1 0
2140 16 18 1 0
2141 18 19 2 0
2142 9 4 1 0
2143 19 13 1 0
2144 M END
2145 > <reactant_uuid> (35)
2146 c31f8da7-fe52-42e7-a6a8-1fe52ac06707
2147
2148 > <source_uuid> (35)
2149 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2150
2151 > <EmbedRMS> (35)
2152 0.095946924109523
2153
2154 > <SourceMolNum> (35)
2155 18
2156
2157 > <ConformerNum> (35)
2158 1
2159
2160 $$$$
2161
2162 RDKit 3D
2163
2164 19 20 0 0 0 0 0 0 0 0999 V2000
2165 3.1500 0.0385 -3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0
2166 3.5042 -0.6628 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
2167 3.9519 -1.5513 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
2168 4.6695 -0.7610 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2169 6.0669 -0.8908 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
2170 6.7851 -0.1264 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
2171 6.1235 0.7889 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
2172 4.7397 0.9390 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
2173 3.9957 0.1644 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
2174 2.5349 0.3647 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
2175 2.0662 1.5370 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
2176 1.6538 -0.7502 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0
2177 0.2541 -0.6272 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2178 -0.1919 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
2179 -1.5066 0.3795 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
2180 -2.4159 0.0954 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
2181 -3.6854 0.6627 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
2182 -2.0263 -0.7177 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2183 -0.6786 -1.0455 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
2184 1 2 3 0
2185 2 3 1 0
2186 3 4 1 0
2187 4 5 2 0
2188 5 6 1 0
2189 6 7 2 0
2190 7 8 1 0
2191 8 9 2 0
2192 9 10 1 0
2193 10 11 2 0
2194 10 12 1 0
2195 12 13 1 0
2196 13 14 2 0
2197 14 15 1 0
2198 15 16 2 0
2199 16 17 1 0
2200 16 18 1 0
2201 18 19 2 0
2202 9 4 1 0
2203 19 13 1 0
2204 M END
2205 > <reactant_uuid> (36)
2206 c31f8da7-fe52-42e7-a6a8-1fe52ac06707
2207
2208 > <source_uuid> (36)
2209 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2210
2211 > <EmbedRMS> (36)
2212 0.095946924109523
2213
2214 > <SourceMolNum> (36)
2215 18
2216
2217 > <ConformerNum> (36)
2218 2
2219
2220 $$$$
2221
2222 RDKit 3D
2223
2224 23 24 0 0 0 0 0 0 0 0999 V2000
2225 8.8942 -1.5450 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
2226 8.1990 -0.3351 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
2227 6.8031 -0.1903 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
2228 5.9529 -1.2577 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
2229 4.5694 -1.0783 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
2230 4.0039 0.1681 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
2231 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
2232 2.0599 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
2233 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
2234 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2235 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2236 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2237 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2238 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
2239 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2240 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
2241 4.8548 1.2381 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
2242 6.2530 1.0641 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
2243 7.1331 2.1088 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
2244 6.7497 3.4411 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
2245 7.8860 4.1808 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0
2246 5.9478 3.4385 2.6905 F 0 0 0 0 0 0 0 0 0 0 0 0
2247 6.0756 4.0234 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0
2248 1 2 1 0
2249 2 3 1 0
2250 3 4 2 0
2251 4 5 1 0
2252 5 6 2 0
2253 6 7 1 0
2254 7 8 2 0
2255 7 9 1 0
2256 9 10 1 0
2257 10 11 2 0
2258 11 12 1 0
2259 12 13 2 0
2260 13 14 1 0
2261 13 15 1 0
2262 15 16 2 0
2263 6 17 1 0
2264 17 18 2 0
2265 18 19 1 0
2266 19 20 1 0
2267 20 21 1 0
2268 20 22 1 0
2269 20 23 1 0
2270 18 3 1 0
2271 16 10 1 0
2272 M END
2273 > <reactant_uuid> (37)
2274 1e32e709-8c4c-4d83-b897-ce0afa9278cf
2275
2276 > <source_uuid> (37)
2277 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2278
2279 > <EmbedRMS> (37)
2280 0.09909776983468453
2281
2282 > <SourceMolNum> (37)
2283 19
2284
2285 > <ConformerNum> (37)
2286 1
2287
2288 $$$$
2289
2290 RDKit 3D
2291
2292 23 24 0 0 0 0 0 0 0 0999 V2000
2293 8.8942 -1.5450 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
2294 8.1990 -0.3351 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0
2295 6.8031 -0.1903 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0
2296 5.9529 -1.2577 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
2297 4.5694 -1.0783 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
2298 4.0039 0.1681 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
2299 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
2300 2.0599 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
2301 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
2302 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2303 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2304 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2305 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2306 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
2307 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2308 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
2309 4.8548 1.2381 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
2310 6.2530 1.0641 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
2311 7.1331 2.1088 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0
2312 6.7497 3.4411 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
2313 7.8860 4.1808 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0
2314 5.9478 3.4385 2.6905 F 0 0 0 0 0 0 0 0 0 0 0 0
2315 6.0756 4.0234 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0
2316 1 2 1 0
2317 2 3 1 0
2318 3 4 2 0
2319 4 5 1 0
2320 5 6 2 0
2321 6 7 1 0
2322 7 8 2 0
2323 7 9 1 0
2324 9 10 1 0
2325 10 11 2 0
2326 11 12 1 0
2327 12 13 2 0
2328 13 14 1 0
2329 13 15 1 0
2330 15 16 2 0
2331 6 17 1 0
2332 17 18 2 0
2333 18 19 1 0
2334 19 20 1 0
2335 20 21 1 0
2336 20 22 1 0
2337 20 23 1 0
2338 18 3 1 0
2339 16 10 1 0
2340 M END
2341 > <reactant_uuid> (38)
2342 1e32e709-8c4c-4d83-b897-ce0afa9278cf
2343
2344 > <source_uuid> (38)
2345 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2346
2347 > <EmbedRMS> (38)
2348 0.09909776983468453
2349
2350 > <SourceMolNum> (38)
2351 19
2352
2353 > <ConformerNum> (38)
2354 2
2355
2356 $$$$
2357
2358 RDKit 3D
2359
2360 19 20 0 0 0 0 0 0 0 0999 V2000
2361 7.7124 2.7104 -1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0
2362 7.0499 1.9371 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
2363 6.2251 0.9748 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2364 4.8309 1.1149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
2365 4.0081 0.1798 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
2366 2.5392 0.3586 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
2367 2.0616 1.5277 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
2368 1.6516 -0.7608 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
2369 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2370 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
2371 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2372 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2373 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
2374 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2375 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2376 4.6118 -0.8888 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
2377 6.0028 -1.0258 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2378 6.8102 -0.1005 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
2379 8.1593 -0.2495 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0
2380 1 2 3 0
2381 2 3 1 0
2382 3 4 2 0
2383 4 5 1 0
2384 5 6 1 0
2385 6 7 2 0
2386 6 8 1 0
2387 8 9 1 0
2388 9 10 2 0
2389 10 11 1 0
2390 11 12 2 0
2391 12 13 1 0
2392 12 14 1 0
2393 14 15 2 0
2394 5 16 2 0
2395 16 17 1 0
2396 17 18 2 0
2397 18 19 1 0
2398 18 3 1 0
2399 15 9 1 0
2400 M END
2401 > <reactant_uuid> (39)
2402 bceee27f-6e8e-435b-b382-c134becb9603
2403
2404 > <source_uuid> (39)
2405 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2406
2407 > <EmbedRMS> (39)
2408 0.10254854586214607
2409
2410 > <SourceMolNum> (39)
2411 20
2412
2413 > <ConformerNum> (39)
2414 1
2415
2416 $$$$
2417
2418 RDKit 3D
2419
2420 19 20 0 0 0 0 0 0 0 0999 V2000
2421 7.7124 2.7104 -1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0
2422 7.0499 1.9371 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
2423 6.2251 0.9748 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2424 4.8309 1.1149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
2425 4.0081 0.1798 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
2426 2.5392 0.3586 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
2427 2.0616 1.5277 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
2428 1.6516 -0.7608 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0
2429 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2430 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
2431 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2432 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2433 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
2434 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2435 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2436 4.6118 -0.8888 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0
2437 6.0028 -1.0258 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2438 6.8102 -0.1005 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
2439 8.1593 -0.2495 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0
2440 1 2 3 0
2441 2 3 1 0
2442 3 4 2 0
2443 4 5 1 0
2444 5 6 1 0
2445 6 7 2 0
2446 6 8 1 0
2447 8 9 1 0
2448 9 10 2 0
2449 10 11 1 0
2450 11 12 2 0
2451 12 13 1 0
2452 12 14 1 0
2453 14 15 2 0
2454 5 16 2 0
2455 16 17 1 0
2456 17 18 2 0
2457 18 19 1 0
2458 18 3 1 0
2459 15 9 1 0
2460 M END
2461 > <reactant_uuid> (40)
2462 bceee27f-6e8e-435b-b382-c134becb9603
2463
2464 > <source_uuid> (40)
2465 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2466
2467 > <EmbedRMS> (40)
2468 0.10254854586214607
2469
2470 > <SourceMolNum> (40)
2471 20
2472
2473 > <ConformerNum> (40)
2474 2
2475
2476 $$$$
2477
2478 RDKit 3D
2479
2480 20 21 0 0 0 0 0 0 0 0999 V2000
2481 9.2222 3.2931 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2482 8.3335 2.0971 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
2483 8.6513 1.0362 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
2484 7.0860 2.1945 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0
2485 6.2469 1.0697 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
2486 6.7933 -0.1852 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2487 5.9573 -1.2533 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
2488 4.5716 -1.0817 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
2489 4.0036 0.1683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
2490 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
2491 2.0602 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
2492 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
2493 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2494 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2495 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2496 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2497 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
2498 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2499 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
2500 4.8549 1.2430 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
2501 1 2 1 0
2502 2 3 2 0
2503 2 4 1 0
2504 4 5 1 0
2505 5 6 2 0
2506 6 7 1 0
2507 7 8 2 0
2508 8 9 1 0
2509 9 10 1 0
2510 10 11 2 0
2511 10 12 1 0
2512 12 13 1 0
2513 13 14 2 0
2514 14 15 1 0
2515 15 16 2 0
2516 16 17 1 0
2517 16 18 1 0
2518 18 19 2 0
2519 9 20 2 0
2520 20 5 1 0
2521 19 13 1 0
2522 M END
2523 > <reactant_uuid> (41)
2524 f4e4b247-6731-40e4-9f55-97755983400a
2525
2526 > <source_uuid> (41)
2527 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2528
2529 > <EmbedRMS> (41)
2530 0.09909084759850169
2531
2532 > <SourceMolNum> (41)
2533 21
2534
2535 > <ConformerNum> (41)
2536 1
2537
2538 $$$$
2539
2540 RDKit 3D
2541
2542 20 21 0 0 0 0 0 0 0 0999 V2000
2543 9.2222 3.2931 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2544 8.3335 2.0971 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
2545 8.6513 1.0362 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
2546 7.0860 2.1945 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0
2547 6.2469 1.0697 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
2548 6.7933 -0.1852 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
2549 5.9573 -1.2533 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
2550 4.5716 -1.0817 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
2551 4.0036 0.1683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
2552 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
2553 2.0602 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
2554 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
2555 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2556 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2557 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2558 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
2559 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
2560 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
2561 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
2562 4.8549 1.2430 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
2563 1 2 1 0
2564 2 3 2 0
2565 2 4 1 0
2566 4 5 1 0
2567 5 6 2 0
2568 6 7 1 0
2569 7 8 2 0
2570 8 9 1 0
2571 9 10 1 0
2572 10 11 2 0
2573 10 12 1 0
2574 12 13 1 0
2575 13 14 2 0
2576 14 15 1 0
2577 15 16 2 0
2578 16 17 1 0
2579 16 18 1 0
2580 18 19 2 0
2581 9 20 2 0
2582 20 5 1 0
2583 19 13 1 0
2584 M END
2585 > <reactant_uuid> (42)
2586 f4e4b247-6731-40e4-9f55-97755983400a
2587
2588 > <source_uuid> (42)
2589 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2590
2591 > <EmbedRMS> (42)
2592 0.09909084759850169
2593
2594 > <SourceMolNum> (42)
2595 21
2596
2597 > <ConformerNum> (42)
2598 2
2599
2600 $$$$
2601
2602 RDKit 3D
2603
2604 18 19 0 0 0 0 0 0 0 0999 V2000
2605 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
2606 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
2607 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
2608 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2609 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2610 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2611 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
2612 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
2613 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
2614 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
2615 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
2616 4.5732 -1.0830 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
2617 5.9598 -1.2571 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2618 6.7982 -0.1875 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
2619 8.1776 -0.3851 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
2620 6.2417 1.0668 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
2621 7.0408 2.1168 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0
2622 4.8547 1.2437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
2623 1 2 2 0
2624 2 3 1 0
2625 3 4 1 0
2626 4 5 2 0
2627 5 6 1 0
2628 6 7 2 0
2629 7 8 1 0
2630 7 9 1 0
2631 9 10 2 0
2632 2 11 1 0
2633 11 12 2 0
2634 12 13 1 0
2635 13 14 2 0
2636 14 15 1 0
2637 14 16 1 0
2638 16 17 1 0
2639 16 18 2 0
2640 10 4 1 0
2641 18 11 1 0
2642 M END
2643 > <reactant_uuid> (43)
2644 a2ecdb48-22f3-459e-891d-85618c3baaf7
2645
2646 > <source_uuid> (43)
2647 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2648
2649 > <EmbedRMS> (43)
2650 0.09909417873850115
2651
2652 > <SourceMolNum> (43)
2653 22
2654
2655 > <ConformerNum> (43)
2656 1
2657
2658 $$$$
2659
2660 RDKit 3D
2661
2662 18 19 0 0 0 0 0 0 0 0999 V2000
2663 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
2664 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
2665 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
2666 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
2667 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2668 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
2669 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
2670 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
2671 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
2672 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
2673 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
2674 4.5732 -1.0830 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
2675 5.9598 -1.2571 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
2676 6.7982 -0.1875 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
2677 8.1776 -0.3851 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0
2678 6.2417 1.0668 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
2679 7.0408 2.1168 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0
2680 4.8547 1.2437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
2681 1 2 2 0
2682 2 3 1 0
2683 3 4 1 0
2684 4 5 2 0
2685 5 6 1 0
2686 6 7 2 0
2687 7 8 1 0
2688 7 9 1 0
2689 9 10 2 0
2690 2 11 1 0
2691 11 12 2 0
2692 12 13 1 0
2693 13 14 2 0
2694 14 15 1 0
2695 14 16 1 0
2696 16 17 1 0
2697 16 18 2 0
2698 10 4 1 0
2699 18 11 1 0
2700 M END
2701 > <reactant_uuid> (44)
2702 a2ecdb48-22f3-459e-891d-85618c3baaf7
2703
2704 > <source_uuid> (44)
2705 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2706
2707 > <EmbedRMS> (44)
2708 0.09909417873850115
2709
2710 > <SourceMolNum> (44)
2711 22
2712
2713 > <ConformerNum> (44)
2714 2
2715
2716 $$$$
2717
2718 RDKit 3D
2719
2720 25 27 0 0 0 0 0 0 0 0999 V2000
2721 13.2669 -0.2528 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
2722 12.4674 0.0026 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
2723 13.0859 0.1586 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
2724 11.0239 0.0794 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0
2725 10.3081 0.4812 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
2726 8.9984 -0.2956 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
2727 8.2535 -0.2317 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0
2728 6.8196 -0.0969 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2729 6.2205 0.9790 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2730 4.8303 1.1184 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
2731 4.0082 0.1800 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
2732 2.5392 0.3585 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2733 2.0616 1.5276 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
2734 1.6516 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
2735 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2736 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
2737 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2738 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2739 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
2740 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2741 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2742 4.6133 -0.8910 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
2743 6.0046 -1.0275 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
2744 8.9529 -0.6374 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2745 10.2742 0.1239 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2746 1 2 1 0
2747 2 3 2 0
2748 2 4 1 0
2749 4 5 1 0
2750 5 6 1 0
2751 6 7 1 0
2752 7 8 1 0
2753 8 9 2 0
2754 9 10 1 0
2755 10 11 2 0
2756 11 12 1 0
2757 12 13 2 0
2758 12 14 1 0
2759 14 15 1 0
2760 15 16 2 0
2761 16 17 1 0
2762 17 18 2 0
2763 18 19 1 0
2764 18 20 1 0
2765 20 21 2 0
2766 11 22 1 0
2767 22 23 2 0
2768 7 24 1 0
2769 24 25 1 0
2770 25 4 1 0
2771 23 8 1 0
2772 21 15 1 0
2773 M END
2774 > <reactant_uuid> (45)
2775 644e0fe8-9653-475c-a9f2-bd7525fb2895
2776
2777 > <source_uuid> (45)
2778 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2779
2780 > <EmbedRMS> (45)
2781 0.10258061276266339
2782
2783 > <SourceMolNum> (45)
2784 23
2785
2786 > <ConformerNum> (45)
2787 1
2788
2789 $$$$
2790
2791 RDKit 3D
2792
2793 25 27 0 0 0 0 0 0 0 0999 V2000
2794 13.2669 -0.2528 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
2795 12.4674 0.0026 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
2796 13.0859 0.1586 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
2797 11.0239 0.0794 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0
2798 10.3081 0.4812 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
2799 8.9984 -0.2956 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0
2800 8.2535 -0.2317 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0
2801 6.8196 -0.0969 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
2802 6.2205 0.9790 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2803 4.8303 1.1184 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
2804 4.0082 0.1800 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
2805 2.5392 0.3585 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
2806 2.0616 1.5276 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
2807 1.6516 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
2808 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2809 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
2810 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
2811 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
2812 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
2813 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2814 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
2815 4.6133 -0.8910 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
2816 6.0046 -1.0275 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
2817 8.9529 -0.6374 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
2818 10.2742 0.1239 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
2819 1 2 1 0
2820 2 3 2 0
2821 2 4 1 0
2822 4 5 1 0
2823 5 6 1 0
2824 6 7 1 0
2825 7 8 1 0
2826 8 9 2 0
2827 9 10 1 0
2828 10 11 2 0
2829 11 12 1 0
2830 12 13 2 0
2831 12 14 1 0
2832 14 15 1 0
2833 15 16 2 0
2834 16 17 1 0
2835 17 18 2 0
2836 18 19 1 0
2837 18 20 1 0
2838 20 21 2 0
2839 11 22 1 0
2840 22 23 2 0
2841 7 24 1 0
2842 24 25 1 0
2843 25 4 1 0
2844 23 8 1 0
2845 21 15 1 0
2846 M END
2847 > <reactant_uuid> (46)
2848 644e0fe8-9653-475c-a9f2-bd7525fb2895
2849
2850 > <source_uuid> (46)
2851 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2852
2853 > <EmbedRMS> (46)
2854 0.10258061276266339
2855
2856 > <SourceMolNum> (46)
2857 23
2858
2859 > <ConformerNum> (46)
2860 2
2861
2862 $$$$
2863
2864 RDKit 3D
2865
2866 20 21 0 0 0 0 0 0 0 0999 V2000
2867 2.0580 1.5372 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
2868 2.5360 0.3701 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2869 1.6556 -0.7517 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0
2870 0.2549 -0.6260 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
2871 -0.1952 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
2872 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2873 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
2874 -3.6829 0.6684 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
2875 -2.0230 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2876 -0.6744 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
2877 3.9994 0.1582 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
2878 4.5228 -0.9308 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2879 5.8948 -1.1622 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
2880 6.7666 -0.3210 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
2881 6.2778 0.7574 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
2882 7.2131 1.5766 1.9386 N 0 0 0 0 0 4 0 0 0 0 0 0
2883 6.9766 1.9231 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
2884 8.4727 1.7895 1.4272 O 0 0 0 0 0 1 0 0 0 0 0 0
2885 4.8829 1.0125 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
2886 4.2048 2.5171 2.2493 Br 0 0 0 0 0 0 0 0 0 0 0 0
2887 1 2 2 0
2888 2 3 1 0
2889 3 4 1 0
2890 4 5 2 0
2891 5 6 1 0
2892 6 7 2 0
2893 7 8 1 0
2894 7 9 1 0
2895 9 10 2 0
2896 2 11 1 0
2897 11 12 2 0
2898 12 13 1 0
2899 13 14 2 0
2900 14 15 1 0
2901 15 16 1 0
2902 16 17 2 0
2903 16 18 1 0
2904 15 19 2 0
2905 19 20 1 0
2906 10 4 1 0
2907 19 11 1 0
2908 M CHG 2 16 1 18 -1
2909 M END
2910 > <reactant_uuid> (47)
2911 2c97e86b-5abe-4da7-9cf2-e1a61578ac99
2912
2913 > <source_uuid> (47)
2914 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2915
2916 > <EmbedRMS> (47)
2917 0.10069753912449114
2918
2919 > <SourceMolNum> (47)
2920 24
2921
2922 > <ConformerNum> (47)
2923 1
2924
2925 $$$$
2926
2927 RDKit 3D
2928
2929 20 21 0 0 0 0 0 0 0 0999 V2000
2930 2.0580 1.5372 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0
2931 2.5360 0.3701 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2932 1.6556 -0.7517 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0
2933 0.2549 -0.6260 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
2934 -0.1952 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
2935 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
2936 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
2937 -3.6829 0.6684 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
2938 -2.0230 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2939 -0.6744 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
2940 3.9994 0.1582 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0
2941 4.5228 -0.9308 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
2942 5.8948 -1.1622 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
2943 6.7666 -0.3210 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
2944 6.2778 0.7574 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
2945 7.2131 1.5766 1.9386 N 0 0 0 0 0 4 0 0 0 0 0 0
2946 6.9766 1.9231 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
2947 8.4727 1.7895 1.4272 O 0 0 0 0 0 1 0 0 0 0 0 0
2948 4.8829 1.0125 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
2949 4.2048 2.5171 2.2493 Br 0 0 0 0 0 0 0 0 0 0 0 0
2950 1 2 2 0
2951 2 3 1 0
2952 3 4 1 0
2953 4 5 2 0
2954 5 6 1 0
2955 6 7 2 0
2956 7 8 1 0
2957 7 9 1 0
2958 9 10 2 0
2959 2 11 1 0
2960 11 12 2 0
2961 12 13 1 0
2962 13 14 2 0
2963 14 15 1 0
2964 15 16 1 0
2965 16 17 2 0
2966 16 18 1 0
2967 15 19 2 0
2968 19 20 1 0
2969 10 4 1 0
2970 19 11 1 0
2971 M CHG 2 16 1 18 -1
2972 M END
2973 > <reactant_uuid> (48)
2974 2c97e86b-5abe-4da7-9cf2-e1a61578ac99
2975
2976 > <source_uuid> (48)
2977 33509b1f-56f4-4a43-bc9f-5aea174b9dad
2978
2979 > <EmbedRMS> (48)
2980 0.10069753912449114
2981
2982 > <SourceMolNum> (48)
2983 24
2984
2985 > <ConformerNum> (48)
2986 2
2987
2988 $$$$
2989
2990 RDKit 3D
2991
2992 18 19 0 0 0 0 0 0 0 0999 V2000
2993 4.3596 1.5956 -1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0
2994 4.8651 0.8090 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
2995 6.2533 0.6402 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
2996 6.7830 -0.1599 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
2997 8.5196 -0.3648 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2998 5.9299 -0.7983 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
2999 4.5476 -0.6342 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
3000 3.9982 0.1691 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
3001 2.5364 0.3629 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
3002 2.0653 1.5342 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
3003 1.6533 -0.7556 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0
3004 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
3005 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
3006 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
3007 -2.4164 0.0957 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
3008 -3.6861 0.6623 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
3009 -2.0258 -0.7175 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
3010 -0.6777 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
3011 1 2 1 0
3012 2 3 2 0
3013 3 4 1 0
3014 4 5 1 0
3015 4 6 2 0
3016 6 7 1 0
3017 7 8 2 0
3018 8 9 1 0
3019 9 10 2 0
3020 9 11 1 0
3021 11 12 1 0
3022 12 13 2 0
3023 13 14 1 0
3024 14 15 2 0
3025 15 16 1 0
3026 15 17 1 0
3027 17 18 2 0
3028 8 2 1 0
3029 18 12 1 0
3030 M END
3031 > <reactant_uuid> (49)
3032 03c1c287-a901-400f-b7e1-144459420b54
3033
3034 > <source_uuid> (49)
3035 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3036
3037 > <EmbedRMS> (49)
3038 0.0986456082602065
3039
3040 > <SourceMolNum> (49)
3041 25
3042
3043 > <ConformerNum> (49)
3044 1
3045
3046 $$$$
3047
3048 RDKit 3D
3049
3050 18 19 0 0 0 0 0 0 0 0999 V2000
3051 4.3596 1.5956 -1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0
3052 4.8651 0.8090 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
3053 6.2533 0.6402 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
3054 6.7830 -0.1599 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
3055 8.5196 -0.3648 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3056 5.9299 -0.7983 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
3057 4.5476 -0.6342 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
3058 3.9982 0.1691 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
3059 2.5364 0.3629 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
3060 2.0653 1.5342 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
3061 1.6533 -0.7556 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0
3062 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
3063 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
3064 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
3065 -2.4164 0.0957 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
3066 -3.6861 0.6623 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
3067 -2.0258 -0.7175 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
3068 -0.6777 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
3069 1 2 1 0
3070 2 3 2 0
3071 3 4 1 0
3072 4 5 1 0
3073 4 6 2 0
3074 6 7 1 0
3075 7 8 2 0
3076 8 9 1 0
3077 9 10 2 0
3078 9 11 1 0
3079 11 12 1 0
3080 12 13 2 0
3081 13 14 1 0
3082 14 15 2 0
3083 15 16 1 0
3084 15 17 1 0
3085 17 18 2 0
3086 8 2 1 0
3087 18 12 1 0
3088 M END
3089 > <reactant_uuid> (50)
3090 03c1c287-a901-400f-b7e1-144459420b54
3091
3092 > <source_uuid> (50)
3093 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3094
3095 > <EmbedRMS> (50)
3096 0.0986456082602065
3097
3098 > <SourceMolNum> (50)
3099 25
3100
3101 > <ConformerNum> (50)
3102 2
3103
3104 $$$$
3105
3106 RDKit 3D
3107
3108 21 23 0 0 0 0 0 0 0 0999 V2000
3109 4.3804 2.0499 2.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
3110 4.8729 1.0128 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
3111 6.2595 0.8106 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
3112 6.7880 -0.2420 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
3113 8.1754 -0.4466 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
3114 8.6911 -1.5043 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
3115 7.8293 -2.3635 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3116 6.4464 -2.1702 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3117 5.9164 -1.1117 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
3118 4.5325 -0.9046 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3119 3.9978 0.1596 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
3120 2.5356 0.3692 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
3121 2.0602 1.5379 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
3122 1.6555 -0.7525 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0
3123 0.2548 -0.6262 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3124 -0.1953 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
3125 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
3126 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3127 -3.6829 0.6685 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
3128 -2.0230 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
3129 -0.6744 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
3130 1 2 1 0
3131 2 3 2 0
3132 3 4 1 0
3133 4 5 2 0
3134 5 6 1 0
3135 6 7 2 0
3136 7 8 1 0
3137 8 9 2 0
3138 9 10 1 0
3139 10 11 2 0
3140 11 12 1 0
3141 12 13 2 0
3142 12 14 1 0
3143 14 15 1 0
3144 15 16 2 0
3145 16 17 1 0
3146 17 18 2 0
3147 18 19 1 0
3148 18 20 1 0
3149 20 21 2 0
3150 11 2 1 0
3151 21 15 1 0
3152 9 4 1 0
3153 M END
3154 > <reactant_uuid> (51)
3155 9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0
3156
3157 > <source_uuid> (51)
3158 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3159
3160 > <EmbedRMS> (51)
3161 0.10093155777937009
3162
3163 > <SourceMolNum> (51)
3164 26
3165
3166 > <ConformerNum> (51)
3167 1
3168
3169 $$$$
3170
3171 RDKit 3D
3172
3173 21 23 0 0 0 0 0 0 0 0999 V2000
3174 4.3804 2.0499 2.1143 N 0 0 0 0 0 0 0 0 0 0 0 0
3175 4.8729 1.0128 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
3176 6.2595 0.8106 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
3177 6.7880 -0.2420 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
3178 8.1754 -0.4466 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
3179 8.6911 -1.5043 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
3180 7.8293 -2.3635 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
3181 6.4464 -2.1702 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
3182 5.9164 -1.1117 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
3183 4.5325 -0.9046 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
3184 3.9978 0.1596 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
3185 2.5356 0.3692 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
3186 2.0602 1.5379 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
3187 1.6555 -0.7525 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0
3188 0.2548 -0.6262 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3189 -0.1953 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
3190 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
3191 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3192 -3.6829 0.6685 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
3193 -2.0230 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
3194 -0.6744 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
3195 1 2 1 0
3196 2 3 2 0
3197 3 4 1 0
3198 4 5 2 0
3199 5 6 1 0
3200 6 7 2 0
3201 7 8 1 0
3202 8 9 2 0
3203 9 10 1 0
3204 10 11 2 0
3205 11 12 1 0
3206 12 13 2 0
3207 12 14 1 0
3208 14 15 1 0
3209 15 16 2 0
3210 16 17 1 0
3211 17 18 2 0
3212 18 19 1 0
3213 18 20 1 0
3214 20 21 2 0
3215 11 2 1 0
3216 21 15 1 0
3217 9 4 1 0
3218 M END
3219 > <reactant_uuid> (52)
3220 9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0
3221
3222 > <source_uuid> (52)
3223 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3224
3225 > <EmbedRMS> (52)
3226 0.10093155777937009
3227
3228 > <SourceMolNum> (52)
3229 26
3230
3231 > <ConformerNum> (52)
3232 2
3233
3234 $$$$
3235
3236 RDKit 3D
3237
3238 19 20 0 0 0 0 0 0 0 0999 V2000
3239 3.3034 1.3323 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
3240 4.3798 1.6366 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
3241 5.2889 3.0143 -2.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3242 4.8774 0.8312 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
3243 6.2671 0.6783 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
3244 6.7819 -0.1198 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
3245 5.9204 -0.7758 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
3246 4.5398 -0.6306 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
3247 3.9998 0.1702 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
3248 2.5363 0.3630 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
3249 2.0650 1.5343 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
3250 1.6534 -0.7561 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0
3251 0.2536 -0.6254 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
3252 -0.1961 -0.0597 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
3253 -1.5121 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
3254 -2.4175 0.0936 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
3255 -3.6835 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
3256 -2.0237 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
3257 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
3258 1 2 2 0
3259 2 3 1 0
3260 2 4 1 0
3261 4 5 2 0
3262 5 6 1 0
3263 6 7 2 0
3264 7 8 1 0
3265 8 9 2 0
3266 9 10 1 0
3267 10 11 2 0
3268 10 12 1 0
3269 12 13 1 0
3270 13 14 2 0
3271 14 15 1 0
3272 15 16 2 0
3273 16 17 1 0
3274 16 18 1 0
3275 18 19 2 0
3276 9 4 1 0
3277 19 13 1 0
3278 M END
3279 > <reactant_uuid> (53)
3280 1bda08d2-8768-4747-8d24-fdddef3a8bf1
3281
3282 > <source_uuid> (53)
3283 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3284
3285 > <EmbedRMS> (53)
3286 0.09949803511476528
3287
3288 > <SourceMolNum> (53)
3289 27
3290
3291 > <ConformerNum> (53)
3292 1
3293
3294 $$$$
3295
3296 RDKit 3D
3297
3298 19 20 0 0 0 0 0 0 0 0999 V2000
3299 3.3034 1.3323 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0
3300 4.3798 1.6366 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
3301 5.2889 3.0143 -2.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3302 4.8774 0.8312 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
3303 6.2671 0.6783 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
3304 6.7819 -0.1198 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
3305 5.9204 -0.7758 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
3306 4.5398 -0.6306 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
3307 3.9998 0.1702 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
3308 2.5363 0.3630 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
3309 2.0650 1.5343 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
3310 1.6534 -0.7561 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0
3311 0.2536 -0.6254 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
3312 -0.1961 -0.0597 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
3313 -1.5121 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
3314 -2.4175 0.0936 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
3315 -3.6835 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
3316 -2.0237 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
3317 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
3318 1 2 2 0
3319 2 3 1 0
3320 2 4 1 0
3321 4 5 2 0
3322 5 6 1 0
3323 6 7 2 0
3324 7 8 1 0
3325 8 9 2 0
3326 9 10 1 0
3327 10 11 2 0
3328 10 12 1 0
3329 12 13 1 0
3330 13 14 2 0
3331 14 15 1 0
3332 15 16 2 0
3333 16 17 1 0
3334 16 18 1 0
3335 18 19 2 0
3336 9 4 1 0
3337 19 13 1 0
3338 M END
3339 > <reactant_uuid> (54)
3340 1bda08d2-8768-4747-8d24-fdddef3a8bf1
3341
3342 > <source_uuid> (54)
3343 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3344
3345 > <EmbedRMS> (54)
3346 0.09949803511476528
3347
3348 > <SourceMolNum> (54)
3349 27
3350
3351 > <ConformerNum> (54)
3352 2
3353
3354 $$$$
3355
3356 RDKit 3D
3357
3358 20 21 0 0 0 0 0 0 0 0999 V2000
3359 7.6548 3.3378 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3360 7.2972 2.4235 1.2767 S 0 0 0 0 0 6 0 0 0 0 0 0
3361 6.6188 3.3225 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
3362 8.5799 1.9203 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
3363 6.2452 1.0666 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
3364 6.7934 -0.1859 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
3365 5.9584 -1.2555 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
3366 4.5722 -1.0826 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
3367 4.0035 0.1683 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3368 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
3369 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
3370 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
3371 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
3372 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3373 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3374 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
3375 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
3376 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
3377 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
3378 4.8549 1.2436 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
3379 1 2 1 0
3380 2 3 2 0
3381 2 4 2 0
3382 2 5 1 0
3383 5 6 2 0
3384 6 7 1 0
3385 7 8 2 0
3386 8 9 1 0
3387 9 10 1 0
3388 10 11 2 0
3389 10 12 1 0
3390 12 13 1 0
3391 13 14 2 0
3392 14 15 1 0
3393 15 16 2 0
3394 16 17 1 0
3395 16 18 1 0
3396 18 19 2 0
3397 9 20 2 0
3398 20 5 1 0
3399 19 13 1 0
3400 M END
3401 > <reactant_uuid> (55)
3402 04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462
3403
3404 > <source_uuid> (55)
3405 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3406
3407 > <EmbedRMS> (55)
3408 0.09909247956377974
3409
3410 > <SourceMolNum> (55)
3411 28
3412
3413 > <ConformerNum> (55)
3414 1
3415
3416 $$$$
3417
3418 RDKit 3D
3419
3420 20 21 0 0 0 0 0 0 0 0999 V2000
3421 7.6548 3.3378 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3422 7.2972 2.4235 1.2767 S 0 0 0 0 0 6 0 0 0 0 0 0
3423 6.6188 3.3225 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0
3424 8.5799 1.9203 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
3425 6.2452 1.0666 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
3426 6.7934 -0.1859 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
3427 5.9584 -1.2555 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
3428 4.5722 -1.0826 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
3429 4.0035 0.1683 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3430 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
3431 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
3432 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
3433 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
3434 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3435 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3436 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
3437 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
3438 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
3439 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
3440 4.8549 1.2436 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
3441 1 2 1 0
3442 2 3 2 0
3443 2 4 2 0
3444 2 5 1 0
3445 5 6 2 0
3446 6 7 1 0
3447 7 8 2 0
3448 8 9 1 0
3449 9 10 1 0
3450 10 11 2 0
3451 10 12 1 0
3452 12 13 1 0
3453 13 14 2 0
3454 14 15 1 0
3455 15 16 2 0
3456 16 17 1 0
3457 16 18 1 0
3458 18 19 2 0
3459 9 20 2 0
3460 20 5 1 0
3461 19 13 1 0
3462 M END
3463 > <reactant_uuid> (56)
3464 04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462
3465
3466 > <source_uuid> (56)
3467 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3468
3469 > <EmbedRMS> (56)
3470 0.09909247956377974
3471
3472 > <SourceMolNum> (56)
3473 28
3474
3475 > <ConformerNum> (56)
3476 2
3477
3478 $$$$
3479
3480 RDKit 3D
3481
3482 18 19 0 0 0 0 0 0 0 0999 V2000
3483 2.0605 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
3484 2.5371 0.3641 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
3485 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
3486 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
3487 -0.1920 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
3488 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
3489 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
3490 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
3491 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3492 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
3493 4.0033 0.1678 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3494 4.8547 1.2433 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
3495 6.2411 1.0642 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
3496 7.0509 2.1057 1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0
3497 6.7935 -0.1856 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
3498 5.9608 -1.2591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
3499 6.6575 -2.8245 -0.1107 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3500 4.5726 -1.0845 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
3501 1 2 2 0
3502 2 3 1 0
3503 3 4 1 0
3504 4 5 2 0
3505 5 6 1 0
3506 6 7 2 0
3507 7 8 1 0
3508 7 9 1 0
3509 9 10 2 0
3510 2 11 1 0
3511 11 12 2 0
3512 12 13 1 0
3513 13 14 1 0
3514 13 15 2 0
3515 15 16 1 0
3516 16 17 1 0
3517 16 18 2 0
3518 10 4 1 0
3519 18 11 1 0
3520 M END
3521 > <reactant_uuid> (57)
3522 be720833-54c6-469a-bb5f-7c671691e9a8
3523
3524 > <source_uuid> (57)
3525 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3526
3527 > <EmbedRMS> (57)
3528 0.09855719594194774
3529
3530 > <SourceMolNum> (57)
3531 29
3532
3533 > <ConformerNum> (57)
3534 1
3535
3536 $$$$
3537
3538 RDKit 3D
3539
3540 18 19 0 0 0 0 0 0 0 0999 V2000
3541 2.0605 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
3542 2.5371 0.3641 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
3543 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
3544 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
3545 -0.1920 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
3546 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
3547 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
3548 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
3549 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
3550 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
3551 4.0033 0.1678 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
3552 4.8547 1.2433 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
3553 6.2411 1.0642 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
3554 7.0509 2.1057 1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0
3555 6.7935 -0.1856 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
3556 5.9608 -1.2591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
3557 6.6575 -2.8245 -0.1107 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3558 4.5726 -1.0845 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
3559 1 2 2 0
3560 2 3 1 0
3561 3 4 1 0
3562 4 5 2 0
3563 5 6 1 0
3564 6 7 2 0
3565 7 8 1 0
3566 7 9 1 0
3567 9 10 2 0
3568 2 11 1 0
3569 11 12 2 0
3570 12 13 1 0
3571 13 14 1 0
3572 13 15 2 0
3573 15 16 1 0
3574 16 17 1 0
3575 16 18 2 0
3576 10 4 1 0
3577 18 11 1 0
3578 M END
3579 > <reactant_uuid> (58)
3580 be720833-54c6-469a-bb5f-7c671691e9a8
3581
3582 > <source_uuid> (58)
3583 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3584
3585 > <EmbedRMS> (58)
3586 0.09855719594194774
3587
3588 > <SourceMolNum> (58)
3589 29
3590
3591 > <ConformerNum> (58)
3592 2
3593
3594 $$$$
3595
3596 RDKit 3D
3597
3598 19 20 0 0 0 0 0 0 0 0999 V2000
3599 6.6417 2.9557 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
3600 7.0825 1.8398 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
3601 6.2294 0.9525 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
3602 6.8035 -0.1007 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
3603 5.9998 -1.0192 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
3604 6.6311 -2.1114 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3605 4.6058 -0.8656 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
3606 4.0069 0.1783 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
3607 2.5388 0.3588 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
3608 2.0622 1.5282 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
3609 1.6514 -0.7605 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0
3610 0.2525 -0.6239 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
3611 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
3612 -1.5086 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3613 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3614 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
3615 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
3616 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
3617 4.8286 1.0885 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
3618 1 2 1 0
3619 2 3 1 0
3620 3 4 2 0
3621 4 5 1 0
3622 5 6 1 0
3623 5 7 2 0
3624 7 8 1 0
3625 8 9 1 0
3626 9 10 2 0
3627 9 11 1 0
3628 11 12 1 0
3629 12 13 2 0
3630 13 14 1 0
3631 14 15 2 0
3632 15 16 1 0
3633 15 17 1 0
3634 17 18 2 0
3635 8 19 2 0
3636 19 3 1 0
3637 18 12 1 0
3638 M END
3639 > <reactant_uuid> (59)
3640 b187b254-8cdd-4798-80e0-d32a4a9a965e
3641
3642 > <source_uuid> (59)
3643 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3644
3645 > <EmbedRMS> (59)
3646 0.101923397298615
3647
3648 > <SourceMolNum> (59)
3649 30
3650
3651 > <ConformerNum> (59)
3652 1
3653
3654 $$$$
3655
3656 RDKit 3D
3657
3658 19 20 0 0 0 0 0 0 0 0999 V2000
3659 6.6417 2.9557 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
3660 7.0825 1.8398 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0
3661 6.2294 0.9525 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
3662 6.8035 -0.1007 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0
3663 5.9998 -1.0192 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
3664 6.6311 -2.1114 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
3665 4.6058 -0.8656 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
3666 4.0069 0.1783 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
3667 2.5388 0.3588 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
3668 2.0622 1.5282 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
3669 1.6514 -0.7605 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0
3670 0.2525 -0.6239 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
3671 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
3672 -1.5086 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3673 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3674 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
3675 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
3676 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
3677 4.8286 1.0885 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
3678 1 2 1 0
3679 2 3 1 0
3680 3 4 2 0
3681 4 5 1 0
3682 5 6 1 0
3683 5 7 2 0
3684 7 8 1 0
3685 8 9 1 0
3686 9 10 2 0
3687 9 11 1 0
3688 11 12 1 0
3689 12 13 2 0
3690 13 14 1 0
3691 14 15 2 0
3692 15 16 1 0
3693 15 17 1 0
3694 17 18 2 0
3695 8 19 2 0
3696 19 3 1 0
3697 18 12 1 0
3698 M END
3699 > <reactant_uuid> (60)
3700 b187b254-8cdd-4798-80e0-d32a4a9a965e
3701
3702 > <source_uuid> (60)
3703 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3704
3705 > <EmbedRMS> (60)
3706 0.101923397298615
3707
3708 > <SourceMolNum> (60)
3709 30
3710
3711 > <ConformerNum> (60)
3712 2
3713
3714 $$$$
3715
3716 RDKit 3D
3717
3718 20 21 0 0 0 0 0 0 0 0999 V2000
3719 9.1441 0.5525 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
3720 8.2078 -0.2845 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
3721 6.8154 -0.1079 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
3722 6.2136 0.9409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
3723 4.8255 1.0829 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3724 4.0068 0.1785 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
3725 2.5388 0.3587 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
3726 2.0624 1.5282 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
3727 1.6513 -0.7607 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0
3728 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
3729 -0.1939 -0.0602 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
3730 -1.5087 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3731 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3732 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
3733 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
3734 -0.6786 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
3735 4.6091 -0.8615 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
3736 6.0106 -1.0104 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
3737 6.6417 -2.0401 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
3738 5.9599 -3.0305 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
3739 1 2 1 0
3740 2 3 1 0
3741 3 4 2 0
3742 4 5 1 0
3743 5 6 2 0
3744 6 7 1 0
3745 7 8 2 0
3746 7 9 1 0
3747 9 10 1 0
3748 10 11 2 0
3749 11 12 1 0
3750 12 13 2 0
3751 13 14 1 0
3752 13 15 1 0
3753 15 16 2 0
3754 6 17 1 0
3755 17 18 2 0
3756 18 19 1 0
3757 19 20 1 0
3758 18 3 1 0
3759 16 10 1 0
3760 M END
3761 > <reactant_uuid> (61)
3762 84080cb2-47c0-45d1-b6b3-75c35dfa640b
3763
3764 > <source_uuid> (61)
3765 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3766
3767 > <EmbedRMS> (61)
3768 0.10198732223902078
3769
3770 > <SourceMolNum> (61)
3771 31
3772
3773 > <ConformerNum> (61)
3774 1
3775
3776 $$$$
3777
3778 RDKit 3D
3779
3780 20 21 0 0 0 0 0 0 0 0999 V2000
3781 9.1441 0.5525 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
3782 8.2078 -0.2845 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0
3783 6.8154 -0.1079 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
3784 6.2136 0.9409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
3785 4.8255 1.0829 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
3786 4.0068 0.1785 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
3787 2.5388 0.3587 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
3788 2.0624 1.5282 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0
3789 1.6513 -0.7607 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0
3790 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
3791 -0.1939 -0.0602 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
3792 -1.5087 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3793 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
3794 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
3795 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
3796 -0.6786 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
3797 4.6091 -0.8615 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
3798 6.0106 -1.0104 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
3799 6.6417 -2.0401 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
3800 5.9599 -3.0305 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
3801 1 2 1 0
3802 2 3 1 0
3803 3 4 2 0
3804 4 5 1 0
3805 5 6 2 0
3806 6 7 1 0
3807 7 8 2 0
3808 7 9 1 0
3809 9 10 1 0
3810 10 11 2 0
3811 11 12 1 0
3812 12 13 2 0
3813 13 14 1 0
3814 13 15 1 0
3815 15 16 2 0
3816 6 17 1 0
3817 17 18 2 0
3818 18 19 1 0
3819 19 20 1 0
3820 18 3 1 0
3821 16 10 1 0
3822 M END
3823 > <reactant_uuid> (62)
3824 84080cb2-47c0-45d1-b6b3-75c35dfa640b
3825
3826 > <source_uuid> (62)
3827 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3828
3829 > <EmbedRMS> (62)
3830 0.10198732223902078
3831
3832 > <SourceMolNum> (62)
3833 31
3834
3835 > <ConformerNum> (62)
3836 2
3837
3838 $$$$
3839
3840 RDKit 3D
3841
3842 21 22 0 0 0 0 0 0 0 0999 V2000
3843 8.3153 -0.3435 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
3844 6.8207 -0.1312 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
3845 5.9930 -1.0160 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
3846 6.6548 -2.3316 2.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3847 4.6039 -0.8591 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
3848 4.0070 0.1784 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
3849 2.5389 0.3593 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
3850 2.0620 1.5286 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
3851 1.6518 -0.7604 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0
3852 0.2526 -0.6237 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
3853 -0.1966 -0.0587 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
3854 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
3855 -2.4182 0.0941 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3856 -3.6842 0.6689 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
3857 -2.0245 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
3858 -0.6761 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
3859 4.8295 1.0902 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
3860 6.2285 0.9625 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
3861 7.0275 1.9568 -0.7879 N 0 0 0 0 0 4 0 0 0 0 0 0
3862 6.6053 2.5093 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
3863 8.1604 2.4547 -0.1864 O 0 0 0 0 0 1 0 0 0 0 0 0
3864 1 2 1 0
3865 2 3 2 0
3866 3 4 1 0
3867 3 5 1 0
3868 5 6 2 0
3869 6 7 1 0
3870 7 8 2 0
3871 7 9 1 0
3872 9 10 1 0
3873 10 11 2 0
3874 11 12 1 0
3875 12 13 2 0
3876 13 14 1 0
3877 13 15 1 0
3878 15 16 2 0
3879 6 17 1 0
3880 17 18 2 0
3881 18 19 1 0
3882 19 20 2 0
3883 19 21 1 0
3884 18 2 1 0
3885 16 10 1 0
3886 M CHG 2 19 1 21 -1
3887 M END
3888 > <reactant_uuid> (63)
3889 f5b33b09-d3da-4354-9b02-5b5afc0d58e9
3890
3891 > <source_uuid> (63)
3892 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3893
3894 > <EmbedRMS> (63)
3895 0.10239683374810403
3896
3897 > <SourceMolNum> (63)
3898 32
3899
3900 > <ConformerNum> (63)
3901 1
3902
3903 $$$$
3904
3905 RDKit 3D
3906
3907 21 22 0 0 0 0 0 0 0 0999 V2000
3908 8.3153 -0.3435 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
3909 6.8207 -0.1312 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
3910 5.9930 -1.0160 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
3911 6.6548 -2.3316 2.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3912 4.6039 -0.8591 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0
3913 4.0070 0.1784 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
3914 2.5389 0.3593 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
3915 2.0620 1.5286 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0
3916 1.6518 -0.7604 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0
3917 0.2526 -0.6237 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
3918 -0.1966 -0.0587 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
3919 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
3920 -2.4182 0.0941 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
3921 -3.6842 0.6689 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
3922 -2.0245 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
3923 -0.6761 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
3924 4.8295 1.0902 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
3925 6.2285 0.9625 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
3926 7.0275 1.9568 -0.7879 N 0 0 0 0 0 4 0 0 0 0 0 0
3927 6.6053 2.5093 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
3928 8.1604 2.4547 -0.1864 O 0 0 0 0 0 1 0 0 0 0 0 0
3929 1 2 1 0
3930 2 3 2 0
3931 3 4 1 0
3932 3 5 1 0
3933 5 6 2 0
3934 6 7 1 0
3935 7 8 2 0
3936 7 9 1 0
3937 9 10 1 0
3938 10 11 2 0
3939 11 12 1 0
3940 12 13 2 0
3941 13 14 1 0
3942 13 15 1 0
3943 15 16 2 0
3944 6 17 1 0
3945 17 18 2 0
3946 18 19 1 0
3947 19 20 2 0
3948 19 21 1 0
3949 18 2 1 0
3950 16 10 1 0
3951 M CHG 2 19 1 21 -1
3952 M END
3953 > <reactant_uuid> (64)
3954 f5b33b09-d3da-4354-9b02-5b5afc0d58e9
3955
3956 > <source_uuid> (64)
3957 33509b1f-56f4-4a43-bc9f-5aea174b9dad
3958
3959 > <EmbedRMS> (64)
3960 0.10239683374810403
3961
3962 > <SourceMolNum> (64)
3963 32
3964
3965 > <ConformerNum> (64)
3966 2
3967
3968 $$$$
3969
3970 RDKit 3D
3971
3972 20 21 0 0 0 0 0 0 0 0999 V2000
3973 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
3974 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
3975 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
3976 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
3977 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
3978 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
3979 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
3980 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
3981 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
3982 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
3983 4.0038 0.1682 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
3984 4.5703 -1.0791 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
3985 5.9541 -1.2537 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
3986 6.7995 -0.1916 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
3987 8.5355 -0.4754 0.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3988 6.2514 1.0719 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
3989 7.0872 2.1867 1.2664 N 0 0 0 0 0 4 0 0 0 0 0 0
3990 6.7000 3.3554 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
3991 8.2452 1.9937 1.9833 O 0 0 0 0 0 1 0 0 0 0 0 0
3992 4.8545 1.2396 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
3993 1 2 2 0
3994 2 3 1 0
3995 3 4 1 0
3996 4 5 2 0
3997 5 6 1 0
3998 6 7 2 0
3999 7 8 1 0
4000 7 9 1 0
4001 9 10 2 0
4002 2 11 1 0
4003 11 12 2 0
4004 12 13 1 0
4005 13 14 2 0
4006 14 15 1 0
4007 14 16 1 0
4008 16 17 1 0
4009 17 18 2 0
4010 17 19 1 0
4011 16 20 2 0
4012 10 4 1 0
4013 20 11 1 0
4014 M CHG 2 17 1 19 -1
4015 M END
4016 > <reactant_uuid> (65)
4017 f8851b20-4f97-4a1c-a06e-129986c791fc
4018
4019 > <source_uuid> (65)
4020 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4021
4022 > <EmbedRMS> (65)
4023 0.09910774864285887
4024
4025 > <SourceMolNum> (65)
4026 33
4027
4028 > <ConformerNum> (65)
4029 1
4030
4031 $$$$
4032
4033 RDKit 3D
4034
4035 20 21 0 0 0 0 0 0 0 0999 V2000
4036 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
4037 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4038 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
4039 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
4040 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
4041 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4042 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
4043 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
4044 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
4045 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
4046 4.0038 0.1682 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
4047 4.5703 -1.0791 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
4048 5.9541 -1.2537 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
4049 6.7995 -0.1916 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
4050 8.5355 -0.4754 0.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4051 6.2514 1.0719 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
4052 7.0872 2.1867 1.2664 N 0 0 0 0 0 4 0 0 0 0 0 0
4053 6.7000 3.3554 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
4054 8.2452 1.9937 1.9833 O 0 0 0 0 0 1 0 0 0 0 0 0
4055 4.8545 1.2396 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
4056 1 2 2 0
4057 2 3 1 0
4058 3 4 1 0
4059 4 5 2 0
4060 5 6 1 0
4061 6 7 2 0
4062 7 8 1 0
4063 7 9 1 0
4064 9 10 2 0
4065 2 11 1 0
4066 11 12 2 0
4067 12 13 1 0
4068 13 14 2 0
4069 14 15 1 0
4070 14 16 1 0
4071 16 17 1 0
4072 17 18 2 0
4073 17 19 1 0
4074 16 20 2 0
4075 10 4 1 0
4076 20 11 1 0
4077 M CHG 2 17 1 19 -1
4078 M END
4079 > <reactant_uuid> (66)
4080 f8851b20-4f97-4a1c-a06e-129986c791fc
4081
4082 > <source_uuid> (66)
4083 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4084
4085 > <EmbedRMS> (66)
4086 0.09910774864285887
4087
4088 > <SourceMolNum> (66)
4089 33
4090
4091 > <ConformerNum> (66)
4092 2
4093
4094 $$$$
4095
4096 RDKit 3D
4097
4098 19 20 0 0 0 0 0 0 0 0999 V2000
4099 5.2966 3.7044 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
4100 4.4476 2.5647 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
4101 4.9187 1.2456 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
4102 6.2999 0.9839 0.6402 C 0 0 0 0 0 3 0 0 0 0 0 0
4103 6.7804 -0.3233 0.5691 C 0 0 0 0 0 3 0 0 0 0 0 0
4104 5.8859 -1.3876 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
4105 6.3492 -2.6583 0.4071 F 0 0 0 0 0 0 0 0 0 0 0 0
4106 4.5124 -1.1434 0.4582 C 0 0 0 0 0 3 0 0 0 0 0 0
4107 4.0070 0.1647 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
4108 2.5381 0.3669 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
4109 2.0554 1.5332 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
4110 1.6540 -0.7533 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0
4111 0.2538 -0.6256 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
4112 -0.1952 -0.0601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
4113 -1.5114 0.3806 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
4114 -2.4175 0.0937 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
4115 -3.6833 0.6691 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
4116 -2.0245 -0.7221 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4117 -0.6763 -1.0471 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
4118 1 2 1 0
4119 2 3 1 0
4120 3 4 2 0
4121 4 5 1 0
4122 5 6 2 0
4123 6 7 1 0
4124 6 8 1 0
4125 8 9 2 0
4126 9 10 1 0
4127 10 11 2 0
4128 10 12 1 0
4129 12 13 1 0
4130 13 14 2 0
4131 14 15 1 0
4132 15 16 2 0
4133 16 17 1 0
4134 16 18 1 0
4135 18 19 2 0
4136 9 3 1 0
4137 19 13 1 0
4138 M CHG 3 4 -1 5 -1 8 -1
4139 M END
4140 > <reactant_uuid> (67)
4141 fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef
4142
4143 > <source_uuid> (67)
4144 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4145
4146 > <EmbedRMS> (67)
4147 0.09998832910909582
4148
4149 > <SourceMolNum> (67)
4150 34
4151
4152 > <ConformerNum> (67)
4153 1
4154
4155 $$$$
4156
4157 RDKit 3D
4158
4159 19 20 0 0 0 0 0 0 0 0999 V2000
4160 5.2966 3.7044 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
4161 4.4476 2.5647 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
4162 4.9187 1.2456 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
4163 6.2999 0.9839 0.6402 C 0 0 0 0 0 3 0 0 0 0 0 0
4164 6.7804 -0.3233 0.5691 C 0 0 0 0 0 3 0 0 0 0 0 0
4165 5.8859 -1.3876 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
4166 6.3492 -2.6583 0.4071 F 0 0 0 0 0 0 0 0 0 0 0 0
4167 4.5124 -1.1434 0.4582 C 0 0 0 0 0 3 0 0 0 0 0 0
4168 4.0070 0.1647 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
4169 2.5381 0.3669 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
4170 2.0554 1.5332 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0
4171 1.6540 -0.7533 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0
4172 0.2538 -0.6256 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
4173 -0.1952 -0.0601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
4174 -1.5114 0.3806 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
4175 -2.4175 0.0937 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
4176 -3.6833 0.6691 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
4177 -2.0245 -0.7221 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4178 -0.6763 -1.0471 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
4179 1 2 1 0
4180 2 3 1 0
4181 3 4 2 0
4182 4 5 1 0
4183 5 6 2 0
4184 6 7 1 0
4185 6 8 1 0
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4187 9 10 1 0
4188 10 11 2 0
4189 10 12 1 0
4190 12 13 1 0
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4192 14 15 1 0
4193 15 16 2 0
4194 16 17 1 0
4195 16 18 1 0
4196 18 19 2 0
4197 9 3 1 0
4198 19 13 1 0
4199 M CHG 3 4 -1 5 -1 8 -1
4200 M END
4201 > <reactant_uuid> (68)
4202 fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef
4203
4204 > <source_uuid> (68)
4205 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4206
4207 > <EmbedRMS> (68)
4208 0.09998832910909582
4209
4210 > <SourceMolNum> (68)
4211 34
4212
4213 > <ConformerNum> (68)
4214 2
4215
4216 $$$$
4217
4218 RDKit 3D
4219
4220 18 19 0 0 0 0 0 0 0 0999 V2000
4221 2.0622 1.5350 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
4222 2.5366 0.3645 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
4223 1.6538 -0.7523 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
4224 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
4225 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
4226 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4227 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
4228 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
4229 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4230 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
4231 4.0018 0.1672 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
4232 4.8171 1.1652 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4233 6.2025 0.9981 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
4234 6.7930 -0.1616 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
4235 8.1377 -0.3216 0.7299 F 0 0 0 0 0 0 0 0 0 0 0 0
4236 5.9996 -1.1537 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4237 4.6076 -0.9947 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
4238 3.8361 -1.9772 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
4239 1 2 2 0
4240 2 3 1 0
4241 3 4 1 0
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4243 5 6 1 0
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4245 7 8 1 0
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4248 2 11 1 0
4249 11 12 2 0
4250 12 13 1 0
4251 13 14 2 0
4252 14 15 1 0
4253 14 16 1 0
4254 16 17 2 0
4255 17 18 1 0
4256 10 4 1 0
4257 17 11 1 0
4258 M END
4259 > <reactant_uuid> (69)
4260 fb896516-870f-46e4-b84f-88e47be50ca8
4261
4262 > <source_uuid> (69)
4263 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4264
4265 > <EmbedRMS> (69)
4266 0.0979816397913204
4267
4268 > <SourceMolNum> (69)
4269 35
4270
4271 > <ConformerNum> (69)
4272 1
4273
4274 $$$$
4275
4276 RDKit 3D
4277
4278 18 19 0 0 0 0 0 0 0 0999 V2000
4279 2.0622 1.5350 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
4280 2.5366 0.3645 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
4281 1.6538 -0.7523 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
4282 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
4283 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
4284 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4285 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
4286 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
4287 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4288 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
4289 4.0018 0.1672 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
4290 4.8171 1.1652 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
4291 6.2025 0.9981 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
4292 6.7930 -0.1616 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
4293 8.1377 -0.3216 0.7299 F 0 0 0 0 0 0 0 0 0 0 0 0
4294 5.9996 -1.1537 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
4295 4.6076 -0.9947 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
4296 3.8361 -1.9772 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0
4297 1 2 2 0
4298 2 3 1 0
4299 3 4 1 0
4300 4 5 2 0
4301 5 6 1 0
4302 6 7 2 0
4303 7 8 1 0
4304 7 9 1 0
4305 9 10 2 0
4306 2 11 1 0
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4308 12 13 1 0
4309 13 14 2 0
4310 14 15 1 0
4311 14 16 1 0
4312 16 17 2 0
4313 17 18 1 0
4314 10 4 1 0
4315 17 11 1 0
4316 M END
4317 > <reactant_uuid> (70)
4318 fb896516-870f-46e4-b84f-88e47be50ca8
4319
4320 > <source_uuid> (70)
4321 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4322
4323 > <EmbedRMS> (70)
4324 0.0979816397913204
4325
4326 > <SourceMolNum> (70)
4327 35
4328
4329 > <ConformerNum> (70)
4330 2
4331
4332 $$$$
4333
4334 RDKit 3D
4335
4336 19 21 0 0 0 0 0 0 0 0999 V2000
4337 2.0617 1.5272 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
4338 2.5392 0.3580 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
4339 1.6512 -0.7609 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
4340 0.2524 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
4341 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
4342 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
4343 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
4344 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
4345 -2.0269 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4346 -0.6791 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
4347 4.0079 0.1799 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
4348 4.6172 -0.9097 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4349 6.0163 -1.0566 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
4350 6.7828 -0.1027 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
4351 8.1213 -0.0558 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0
4352 8.3986 1.0499 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
4353 7.2278 1.7080 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
4354 6.2090 0.9538 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
4355 4.8290 1.1327 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
4356 1 2 2 0
4357 2 3 1 0
4358 3 4 1 0
4359 4 5 2 0
4360 5 6 1 0
4361 6 7 2 0
4362 7 8 1 0
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4364 9 10 2 0
4365 2 11 1 0
4366 11 12 2 0
4367 12 13 1 0
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4370 15 16 1 0
4371 16 17 2 0
4372 17 18 1 0
4373 18 19 2 0
4374 10 4 1 0
4375 19 11 1 0
4376 18 14 1 0
4377 M END
4378 > <reactant_uuid> (71)
4379 bc11a597-6f70-4bfa-bf50-2a9119c8debe
4380
4381 > <source_uuid> (71)
4382 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4383
4384 > <EmbedRMS> (71)
4385 0.1021277962423547
4386
4387 > <SourceMolNum> (71)
4388 36
4389
4390 > <ConformerNum> (71)
4391 1
4392
4393 $$$$
4394
4395 RDKit 3D
4396
4397 19 21 0 0 0 0 0 0 0 0999 V2000
4398 2.0617 1.5272 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0
4399 2.5392 0.3580 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
4400 1.6512 -0.7609 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0
4401 0.2524 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
4402 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
4403 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
4404 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
4405 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
4406 -2.0269 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
4407 -0.6791 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
4408 4.0079 0.1799 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
4409 4.6172 -0.9097 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
4410 6.0163 -1.0566 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
4411 6.7828 -0.1027 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
4412 8.1213 -0.0558 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0
4413 8.3986 1.0499 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
4414 7.2278 1.7080 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0
4415 6.2090 0.9538 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
4416 4.8290 1.1327 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
4417 1 2 2 0
4418 2 3 1 0
4419 3 4 1 0
4420 4 5 2 0
4421 5 6 1 0
4422 6 7 2 0
4423 7 8 1 0
4424 7 9 1 0
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4426 2 11 1 0
4427 11 12 2 0
4428 12 13 1 0
4429 13 14 2 0
4430 14 15 1 0
4431 15 16 1 0
4432 16 17 2 0
4433 17 18 1 0
4434 18 19 2 0
4435 10 4 1 0
4436 19 11 1 0
4437 18 14 1 0
4438 M END
4439 > <reactant_uuid> (72)
4440 bc11a597-6f70-4bfa-bf50-2a9119c8debe
4441
4442 > <source_uuid> (72)
4443 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4444
4445 > <EmbedRMS> (72)
4446 0.1021277962423547
4447
4448 > <SourceMolNum> (72)
4449 36
4450
4451 > <ConformerNum> (72)
4452 2
4453
4454 $$$$
4455
4456 RDKit 3D
4457
4458 20 21 0 0 0 0 0 0 0 0999 V2000
4459 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
4460 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
4461 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
4462 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
4463 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
4464 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4465 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
4466 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
4467 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
4468 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
4469 4.0034 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
4470 4.8547 1.2440 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
4471 6.2408 1.0660 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
4472 6.7986 -0.1870 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
4473 8.5449 -0.4052 0.6254 S 0 0 0 0 0 6 0 0 0 0 0 0
4474 8.8772 -1.8192 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
4475 9.1611 0.5274 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
4476 9.3125 -0.0041 -1.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4477 5.9598 -1.2576 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
4478 4.5732 -1.0830 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
4479 1 2 2 0
4480 2 3 1 0
4481 3 4 1 0
4482 4 5 2 0
4483 5 6 1 0
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4490 12 13 1 0
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4494 15 17 2 0
4495 15 18 1 0
4496 14 19 1 0
4497 19 20 2 0
4498 10 4 1 0
4499 20 11 1 0
4500 M END
4501 > <reactant_uuid> (73)
4502 7f9b904a-3d95-485f-ac00-60e97058b12f
4503
4504 > <source_uuid> (73)
4505 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4506
4507 > <EmbedRMS> (73)
4508 0.0990847973498852
4509
4510 > <SourceMolNum> (73)
4511 37
4512
4513 > <ConformerNum> (73)
4514 1
4515
4516 $$$$
4517
4518 RDKit 3D
4519
4520 20 21 0 0 0 0 0 0 0 0999 V2000
4521 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
4522 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
4523 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
4524 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
4525 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
4526 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
4527 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
4528 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
4529 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
4530 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
4531 4.0034 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
4532 4.8547 1.2440 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
4533 6.2408 1.0660 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
4534 6.7986 -0.1870 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
4535 8.5449 -0.4052 0.6254 S 0 0 0 0 0 6 0 0 0 0 0 0
4536 8.8772 -1.8192 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0
4537 9.1611 0.5274 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0
4538 9.3125 -0.0041 -1.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4539 5.9598 -1.2576 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
4540 4.5732 -1.0830 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
4541 1 2 2 0
4542 2 3 1 0
4543 3 4 1 0
4544 4 5 2 0
4545 5 6 1 0
4546 6 7 2 0
4547 7 8 1 0
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4550 2 11 1 0
4551 11 12 2 0
4552 12 13 1 0
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4554 14 15 1 0
4555 15 16 2 0
4556 15 17 2 0
4557 15 18 1 0
4558 14 19 1 0
4559 19 20 2 0
4560 10 4 1 0
4561 20 11 1 0
4562 M END
4563 > <reactant_uuid> (74)
4564 7f9b904a-3d95-485f-ac00-60e97058b12f
4565
4566 > <source_uuid> (74)
4567 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4568
4569 > <EmbedRMS> (74)
4570 0.0990847973498852
4571
4572 > <SourceMolNum> (74)
4573 37
4574
4575 > <ConformerNum> (74)
4576 2
4577
4578 $$$$
4579
4580 RDKit 3D
4581
4582 24 25 0 0 0 0 0 0 0 0999 V2000
4583 9.5800 -0.8483 4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
4584 8.6452 -1.0250 3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
4585 7.2221 -0.5954 3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
4586 8.6494 -2.5202 2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
4587 9.1834 -0.1659 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
4588 8.5439 -0.4015 0.6775 S 0 0 0 0 0 6 0 0 0 0 0 0
4589 8.9305 -1.7598 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
4590 9.1637 0.6235 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
4591 6.7973 -0.1898 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
4592 5.9583 -1.2607 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
4593 4.5722 -1.0839 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
4594 4.0031 0.1678 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
4595 2.5371 0.3641 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
4596 2.0605 1.5337 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
4597 1.6533 -0.7537 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
4598 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
4599 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
4600 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
4601 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
4602 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
4603 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
4604 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
4605 4.8543 1.2422 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
4606 6.2396 1.0626 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
4607 1 2 1 0
4608 2 3 1 0
4609 2 4 1 0
4610 2 5 1 0
4611 5 6 1 0
4612 6 7 2 0
4613 6 8 2 0
4614 6 9 1 0
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4616 10 11 1 0
4617 11 12 2 0
4618 12 13 1 0
4619 13 14 2 0
4620 13 15 1 0
4621 15 16 1 0
4622 16 17 2 0
4623 17 18 1 0
4624 18 19 2 0
4625 19 20 1 0
4626 19 21 1 0
4627 21 22 2 0
4628 12 23 1 0
4629 23 24 2 0
4630 24 9 1 0
4631 22 16 1 0
4632 M END
4633 > <reactant_uuid> (75)
4634 42eeb9e1-3bcc-4e4b-a20d-7726203afd4c
4635
4636 > <source_uuid> (75)
4637 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4638
4639 > <EmbedRMS> (75)
4640 0.0985303108898699
4641
4642 > <SourceMolNum> (75)
4643 38
4644
4645 > <ConformerNum> (75)
4646 1
4647
4648 $$$$
4649
4650 RDKit 3D
4651
4652 24 25 0 0 0 0 0 0 0 0999 V2000
4653 9.5800 -0.8483 4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
4654 8.6452 -1.0250 3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
4655 7.2221 -0.5954 3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0
4656 8.6494 -2.5202 2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
4657 9.1834 -0.1659 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
4658 8.5439 -0.4015 0.6775 S 0 0 0 0 0 6 0 0 0 0 0 0
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4660 9.1637 0.6235 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0
4661 6.7973 -0.1898 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
4662 5.9583 -1.2607 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
4663 4.5722 -1.0839 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
4664 4.0031 0.1678 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0
4665 2.5371 0.3641 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
4666 2.0605 1.5337 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
4667 1.6533 -0.7537 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
4668 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
4669 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
4670 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
4671 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
4672 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
4673 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
4674 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
4675 4.8543 1.2422 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0
4676 6.2396 1.0626 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
4677 1 2 1 0
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4699 23 24 2 0
4700 24 9 1 0
4701 22 16 1 0
4702 M END
4703 > <reactant_uuid> (76)
4704 42eeb9e1-3bcc-4e4b-a20d-7726203afd4c
4705
4706 > <source_uuid> (76)
4707 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4708
4709 > <EmbedRMS> (76)
4710 0.0985303108898699
4711
4712 > <SourceMolNum> (76)
4713 38
4714
4715 > <ConformerNum> (76)
4716 2
4717
4718 $$$$
4719
4720 RDKit 3D
4721
4722 21 22 0 0 0 0 0 0 0 0999 V2000
4723 10.5348 -0.1235 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
4724 9.1250 0.3313 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
4725 8.1935 -0.3227 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
4726 6.8040 -0.1330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
4727 6.1934 0.7437 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
4728 4.8049 0.8986 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
4729 3.9999 0.1739 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
4730 2.5376 0.3608 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
4731 2.0656 1.5315 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
4732 1.6526 -0.7593 0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0
4733 0.2532 -0.6242 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
4734 -0.1941 -0.0607 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
4735 -1.5088 0.3809 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
4736 -2.4168 0.0959 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
4737 -3.6866 0.6621 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
4738 -2.0254 -0.7170 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
4739 -0.6771 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
4740 4.6126 -0.6882 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
4741 3.8787 -1.3389 2.4089 F 0 0 0 0 0 0 0 0 0 0 0 0
4742 6.0040 -0.8407 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
4743 6.5823 -1.6722 2.3810 F 0 0 0 0 0 0 0 0 0 0 0 0
4744 1 2 1 0
4745 2 3 1 0
4746 3 4 1 0
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4748 5 6 1 0
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4750 7 8 1 0
4751 8 9 2 0
4752 8 10 1 0
4753 10 11 1 0
4754 11 12 2 0
4755 12 13 1 0
4756 13 14 2 0
4757 14 15 1 0
4758 14 16 1 0
4759 16 17 2 0
4760 7 18 1 0
4761 18 19 1 0
4762 18 20 2 0
4763 20 21 1 0
4764 20 4 1 0
4765 17 11 1 0
4766 M END
4767 > <reactant_uuid> (77)
4768 9f5c0b5e-824c-479a-9530-6959a9186538
4769
4770 > <source_uuid> (77)
4771 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4772
4773 > <EmbedRMS> (77)
4774 0.10171340329515388
4775
4776 > <SourceMolNum> (77)
4777 39
4778
4779 > <ConformerNum> (77)
4780 1
4781
4782 $$$$
4783
4784 RDKit 3D
4785
4786 21 22 0 0 0 0 0 0 0 0999 V2000
4787 10.5348 -0.1235 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
4788 9.1250 0.3313 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
4789 8.1935 -0.3227 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0
4790 6.8040 -0.1330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
4791 6.1934 0.7437 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
4792 4.8049 0.8986 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
4793 3.9999 0.1739 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
4794 2.5376 0.3608 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
4795 2.0656 1.5315 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
4796 1.6526 -0.7593 0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0
4797 0.2532 -0.6242 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
4798 -0.1941 -0.0607 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
4799 -1.5088 0.3809 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
4800 -2.4168 0.0959 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
4801 -3.6866 0.6621 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0
4802 -2.0254 -0.7170 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
4803 -0.6771 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
4804 4.6126 -0.6882 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
4805 3.8787 -1.3389 2.4089 F 0 0 0 0 0 0 0 0 0 0 0 0
4806 6.0040 -0.8407 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
4807 6.5823 -1.6722 2.3810 F 0 0 0 0 0 0 0 0 0 0 0 0
4808 1 2 1 0
4809 2 3 1 0
4810 3 4 1 0
4811 4 5 2 0
4812 5 6 1 0
4813 6 7 2 0
4814 7 8 1 0
4815 8 9 2 0
4816 8 10 1 0
4817 10 11 1 0
4818 11 12 2 0
4819 12 13 1 0
4820 13 14 2 0
4821 14 15 1 0
4822 14 16 1 0
4823 16 17 2 0
4824 7 18 1 0
4825 18 19 1 0
4826 18 20 2 0
4827 20 21 1 0
4828 20 4 1 0
4829 17 11 1 0
4830 M END
4831 > <reactant_uuid> (78)
4832 9f5c0b5e-824c-479a-9530-6959a9186538
4833
4834 > <source_uuid> (78)
4835 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4836
4837 > <EmbedRMS> (78)
4838 0.10171340329515388
4839
4840 > <SourceMolNum> (78)
4841 39
4842
4843 > <ConformerNum> (78)
4844 2
4845
4846 $$$$
4847
4848 RDKit 3D
4849
4850 18 19 0 0 0 0 0 0 0 0999 V2000
4851 2.0619 1.5279 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
4852 2.5391 0.3587 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
4853 1.6516 -0.7607 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0
4854 0.2525 -0.6236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
4855 -0.1966 -0.0586 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
4856 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
4857 -2.4182 0.0941 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4858 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
4859 -2.0247 -0.7216 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
4860 -0.6764 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
4861 4.0077 0.1796 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
4862 4.6112 -0.8814 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
4863 6.0065 -1.0205 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
4864 6.6067 -2.0686 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
4865 6.8073 -0.0996 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
4866 6.2241 0.9655 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
4867 7.0375 1.8782 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
4868 4.8298 1.1066 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
4869 1 2 2 0
4870 2 3 1 0
4871 3 4 1 0
4872 4 5 2 0
4873 5 6 1 0
4874 6 7 2 0
4875 7 8 1 0
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4877 9 10 2 0
4878 2 11 1 0
4879 11 12 2 0
4880 12 13 1 0
4881 13 14 1 0
4882 13 15 2 0
4883 15 16 1 0
4884 16 17 1 0
4885 16 18 2 0
4886 10 4 1 0
4887 18 11 1 0
4888 M END
4889 > <reactant_uuid> (79)
4890 2b258198-d16e-4c9a-90c4-9a3182398b69
4891
4892 > <source_uuid> (79)
4893 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4894
4895 > <EmbedRMS> (79)
4896 0.10253672829506459
4897
4898 > <SourceMolNum> (79)
4899 40
4900
4901 > <ConformerNum> (79)
4902 1
4903
4904 $$$$
4905
4906 RDKit 3D
4907
4908 18 19 0 0 0 0 0 0 0 0999 V2000
4909 2.0619 1.5279 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
4910 2.5391 0.3587 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
4911 1.6516 -0.7607 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0
4912 0.2525 -0.6236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
4913 -0.1966 -0.0586 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
4914 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
4915 -2.4182 0.0941 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
4916 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
4917 -2.0247 -0.7216 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
4918 -0.6764 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
4919 4.0077 0.1796 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
4920 4.6112 -0.8814 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
4921 6.0065 -1.0205 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
4922 6.6067 -2.0686 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0
4923 6.8073 -0.0996 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
4924 6.2241 0.9655 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
4925 7.0375 1.8782 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
4926 4.8298 1.1066 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
4927 1 2 2 0
4928 2 3 1 0
4929 3 4 1 0
4930 4 5 2 0
4931 5 6 1 0
4932 6 7 2 0
4933 7 8 1 0
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4936 2 11 1 0
4937 11 12 2 0
4938 12 13 1 0
4939 13 14 1 0
4940 13 15 2 0
4941 15 16 1 0
4942 16 17 1 0
4943 16 18 2 0
4944 10 4 1 0
4945 18 11 1 0
4946 M END
4947 > <reactant_uuid> (80)
4948 2b258198-d16e-4c9a-90c4-9a3182398b69
4949
4950 > <source_uuid> (80)
4951 33509b1f-56f4-4a43-bc9f-5aea174b9dad
4952
4953 > <EmbedRMS> (80)
4954 0.10253672829506459
4955
4956 > <SourceMolNum> (80)
4957 40
4958
4959 > <ConformerNum> (80)
4960 2
4961
4962 $$$$
4963
4964 RDKit 3D
4965
4966 20 21 0 0 0 0 0 0 0 0999 V2000
4967 2.6291 2.0263 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
4968 3.1539 1.3016 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
4969 4.3841 1.6093 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
4970 5.0959 2.5371 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
4971 4.8769 0.8216 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
4972 6.2671 0.6813 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
4973 6.7819 -0.1034 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
4974 5.9198 -0.7560 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
4975 4.5390 -0.6183 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
4976 3.9990 0.1698 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
4977 2.5361 0.3627 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
4978 2.0652 1.5342 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
4979 1.6532 -0.7561 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
4980 0.2536 -0.6257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
4981 -0.1934 -0.0620 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
4982 -1.5079 0.3805 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
4983 -2.4163 0.0959 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
4984 -3.6861 0.6625 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
4985 -2.0257 -0.7172 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
4986 -0.6776 -1.0447 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
4987 1 2 1 0
4988 2 3 1 0
4989 3 4 2 0
4990 3 5 1 0
4991 5 6 2 0
4992 6 7 1 0
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5000 14 15 2 0
5001 15 16 1 0
5002 16 17 2 0
5003 17 18 1 0
5004 17 19 1 0
5005 19 20 2 0
5006 10 5 1 0
5007 20 14 1 0
5008 M END
5009 > <reactant_uuid> (81)
5010 748a2c9d-4b3d-43b6-bbbd-58c08160a76c
5011
5012 > <source_uuid> (81)
5013 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5014
5015 > <EmbedRMS> (81)
5016 0.09869539631238078
5017
5018 > <SourceMolNum> (81)
5019 41
5020
5021 > <ConformerNum> (81)
5022 1
5023
5024 $$$$
5025
5026 RDKit 3D
5027
5028 20 21 0 0 0 0 0 0 0 0999 V2000
5029 2.6291 2.0263 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
5030 3.1539 1.3016 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
5031 4.3841 1.6093 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
5032 5.0959 2.5371 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
5033 4.8769 0.8216 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
5034 6.2671 0.6813 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
5035 6.7819 -0.1034 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
5036 5.9198 -0.7560 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
5037 4.5390 -0.6183 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
5038 3.9990 0.1698 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
5039 2.5361 0.3627 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
5040 2.0652 1.5342 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0
5041 1.6532 -0.7561 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
5042 0.2536 -0.6257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
5043 -0.1934 -0.0620 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
5044 -1.5079 0.3805 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
5045 -2.4163 0.0959 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
5046 -3.6861 0.6625 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
5047 -2.0257 -0.7172 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
5048 -0.6776 -1.0447 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
5049 1 2 1 0
5050 2 3 1 0
5051 3 4 2 0
5052 3 5 1 0
5053 5 6 2 0
5054 6 7 1 0
5055 7 8 2 0
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5058 10 11 1 0
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5060 11 13 1 0
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5062 14 15 2 0
5063 15 16 1 0
5064 16 17 2 0
5065 17 18 1 0
5066 17 19 1 0
5067 19 20 2 0
5068 10 5 1 0
5069 20 14 1 0
5070 M END
5071 > <reactant_uuid> (82)
5072 748a2c9d-4b3d-43b6-bbbd-58c08160a76c
5073
5074 > <source_uuid> (82)
5075 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5076
5077 > <EmbedRMS> (82)
5078 0.09869539631238078
5079
5080 > <SourceMolNum> (82)
5081 41
5082
5083 > <ConformerNum> (82)
5084 2
5085
5086 $$$$
5087
5088 RDKit 3D
5089
5090 19 20 0 0 0 0 0 0 0 0999 V2000
5091 2.0636 1.5370 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
5092 2.5358 0.3661 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
5093 1.6543 -0.7510 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
5094 0.2541 -0.6266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
5095 -0.1951 -0.0612 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
5096 -1.5112 0.3799 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
5097 -2.4171 0.0933 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
5098 -3.6829 0.6689 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
5099 -2.0240 -0.7225 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
5100 -0.6758 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5101 3.9984 0.1637 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
5102 4.7913 1.0175 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
5103 4.2256 2.0152 2.0582 F 0 0 0 0 0 0 0 0 0 0 0 0
5104 6.1739 0.8309 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
5105 6.7831 -0.1988 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
5106 6.0146 -1.0447 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
5107 6.6262 -2.0297 -0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0
5108 4.6254 -0.8702 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
5109 3.7179 -1.9155 -1.2899 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5110 1 2 2 0
5111 2 3 1 0
5112 3 4 1 0
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5119 2 11 1 0
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5124 15 16 1 0
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5126 16 18 2 0
5127 18 19 1 0
5128 10 4 1 0
5129 18 11 1 0
5130 M END
5131 > <reactant_uuid> (83)
5132 2a5021ac-a19b-4b1f-96c4-4f0753b9239e
5133
5134 > <source_uuid> (83)
5135 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5136
5137 > <EmbedRMS> (83)
5138 0.09748061606270329
5139
5140 > <SourceMolNum> (83)
5141 42
5142
5143 > <ConformerNum> (83)
5144 1
5145
5146 $$$$
5147
5148 RDKit 3D
5149
5150 19 20 0 0 0 0 0 0 0 0999 V2000
5151 2.0636 1.5370 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
5152 2.5358 0.3661 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
5153 1.6543 -0.7510 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0
5154 0.2541 -0.6266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
5155 -0.1951 -0.0612 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
5156 -1.5112 0.3799 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
5157 -2.4171 0.0933 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
5158 -3.6829 0.6689 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
5159 -2.0240 -0.7225 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
5160 -0.6758 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
5161 3.9984 0.1637 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
5162 4.7913 1.0175 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
5163 4.2256 2.0152 2.0582 F 0 0 0 0 0 0 0 0 0 0 0 0
5164 6.1739 0.8309 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
5165 6.7831 -0.1988 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
5166 6.0146 -1.0447 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
5167 6.6262 -2.0297 -0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0
5168 4.6254 -0.8702 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
5169 3.7179 -1.9155 -1.2899 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5170 1 2 2 0
5171 2 3 1 0
5172 3 4 1 0
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5184 15 16 1 0
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5186 16 18 2 0
5187 18 19 1 0
5188 10 4 1 0
5189 18 11 1 0
5190 M END
5191 > <reactant_uuid> (84)
5192 2a5021ac-a19b-4b1f-96c4-4f0753b9239e
5193
5194 > <source_uuid> (84)
5195 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5196
5197 > <EmbedRMS> (84)
5198 0.09748061606270329
5199
5200 > <SourceMolNum> (84)
5201 42
5202
5203 > <ConformerNum> (84)
5204 2
5205
5206 $$$$
5207
5208 RDKit 3D
5209
5210 21 23 0 0 0 0 0 0 0 0999 V2000
5211 2.0604 1.5336 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
5212 2.5371 0.3644 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
5213 1.6536 -0.7536 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
5214 0.2539 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
5215 -0.1920 -0.0623 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
5216 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
5217 -2.4162 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5218 -3.6858 0.6630 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
5219 -2.0268 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
5220 -0.6792 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
5221 4.0020 0.1673 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
5222 4.5906 -1.0916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
5223 5.9930 -1.2530 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
5224 6.8273 -0.1629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
5225 6.2248 1.0647 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
5226 4.8749 1.2272 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
5227 4.5720 2.5457 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
5228 5.8012 3.2481 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
5229 5.8353 3.7551 2.6160 F 0 0 0 0 0 0 0 0 0 0 0 0
5230 5.9469 4.2653 0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0
5231 6.8311 2.2672 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
5232 1 2 2 0
5233 2 3 1 0
5234 3 4 1 0
5235 4 5 2 0
5236 5 6 1 0
5237 6 7 2 0
5238 7 8 1 0
5239 7 9 1 0
5240 9 10 2 0
5241 2 11 1 0
5242 11 12 2 0
5243 12 13 1 0
5244 13 14 2 0
5245 14 15 1 0
5246 15 16 2 0
5247 16 17 1 0
5248 17 18 1 0
5249 18 19 1 0
5250 18 20 1 0
5251 18 21 1 0
5252 10 4 1 0
5253 16 11 1 0
5254 21 15 1 0
5255 M END
5256 > <reactant_uuid> (85)
5257 a276e2d6-08f5-48bf-969d-d2ae50edcd6f
5258
5259 > <source_uuid> (85)
5260 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5261
5262 > <EmbedRMS> (85)
5263 0.09864699027416803
5264
5265 > <SourceMolNum> (85)
5266 43
5267
5268 > <ConformerNum> (85)
5269 1
5270
5271 $$$$
5272
5273 RDKit 3D
5274
5275 21 23 0 0 0 0 0 0 0 0999 V2000
5276 2.0604 1.5336 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0
5277 2.5371 0.3644 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
5278 1.6536 -0.7536 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0
5279 0.2539 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
5280 -0.1920 -0.0623 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
5281 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
5282 -2.4162 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
5283 -3.6858 0.6630 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
5284 -2.0268 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
5285 -0.6792 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
5286 4.0020 0.1673 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
5287 4.5906 -1.0916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
5288 5.9930 -1.2530 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
5289 6.8273 -0.1629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
5290 6.2248 1.0647 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
5291 4.8749 1.2272 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
5292 4.5720 2.5457 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0
5293 5.8012 3.2481 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
5294 5.8353 3.7551 2.6160 F 0 0 0 0 0 0 0 0 0 0 0 0
5295 5.9469 4.2653 0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0
5296 6.8311 2.2672 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
5297 1 2 2 0
5298 2 3 1 0
5299 3 4 1 0
5300 4 5 2 0
5301 5 6 1 0
5302 6 7 2 0
5303 7 8 1 0
5304 7 9 1 0
5305 9 10 2 0
5306 2 11 1 0
5307 11 12 2 0
5308 12 13 1 0
5309 13 14 2 0
5310 14 15 1 0
5311 15 16 2 0
5312 16 17 1 0
5313 17 18 1 0
5314 18 19 1 0
5315 18 20 1 0
5316 18 21 1 0
5317 10 4 1 0
5318 16 11 1 0
5319 21 15 1 0
5320 M END
5321 > <reactant_uuid> (86)
5322 a276e2d6-08f5-48bf-969d-d2ae50edcd6f
5323
5324 > <source_uuid> (86)
5325 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5326
5327 > <EmbedRMS> (86)
5328 0.09864699027416803
5329
5330 > <SourceMolNum> (86)
5331 43
5332
5333 > <ConformerNum> (86)
5334 2
5335
5336 $$$$
5337
5338 RDKit 3D
5339
5340 18 19 0 0 0 0 0 0 0 0999 V2000
5341 9.4302 -0.2895 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
5342 8.2962 -0.7822 0.9308 B 0 0 0 0 0 0 0 0 0 0 0 0
5343 6.8095 -0.0924 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
5344 6.0088 -1.0351 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
5345 4.6163 -0.9025 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
5346 4.0087 0.1800 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
5347 2.5392 0.3579 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
5348 2.0614 1.5271 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
5349 1.6510 -0.7610 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
5350 0.2523 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
5351 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
5352 -1.5085 0.3814 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
5353 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
5354 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
5355 -2.0270 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
5356 -0.6792 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
5357 4.8311 1.1298 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
5358 6.2221 0.9900 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
5359 1 2 2 0
5360 2 3 1 0
5361 3 4 2 0
5362 4 5 1 0
5363 5 6 2 0
5364 6 7 1 0
5365 7 8 2 0
5366 7 9 1 0
5367 9 10 1 0
5368 10 11 2 0
5369 11 12 1 0
5370 12 13 2 0
5371 13 14 1 0
5372 13 15 1 0
5373 15 16 2 0
5374 6 17 1 0
5375 17 18 2 0
5376 18 3 1 0
5377 16 10 1 0
5378 M END
5379 > <reactant_uuid> (87)
5380 31888496-17b9-4aae-9cb3-4ff3e80a53c8
5381
5382 > <source_uuid> (87)
5383 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5384
5385 > <EmbedRMS> (87)
5386 0.10212887086842265
5387
5388 > <SourceMolNum> (87)
5389 44
5390
5391 > <ConformerNum> (87)
5392 1
5393
5394 $$$$
5395
5396 RDKit 3D
5397
5398 18 19 0 0 0 0 0 0 0 0999 V2000
5399 9.4302 -0.2895 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
5400 8.2962 -0.7822 0.9308 B 0 0 0 0 0 0 0 0 0 0 0 0
5401 6.8095 -0.0924 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
5402 6.0088 -1.0351 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
5403 4.6163 -0.9025 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
5404 4.0087 0.1800 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
5405 2.5392 0.3579 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0
5406 2.0614 1.5271 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
5407 1.6510 -0.7610 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
5408 0.2523 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
5409 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
5410 -1.5085 0.3814 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
5411 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
5412 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
5413 -2.0270 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
5414 -0.6792 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
5415 4.8311 1.1298 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
5416 6.2221 0.9900 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
5417 1 2 2 0
5418 2 3 1 0
5419 3 4 2 0
5420 4 5 1 0
5421 5 6 2 0
5422 6 7 1 0
5423 7 8 2 0
5424 7 9 1 0
5425 9 10 1 0
5426 10 11 2 0
5427 11 12 1 0
5428 12 13 2 0
5429 13 14 1 0
5430 13 15 1 0
5431 15 16 2 0
5432 6 17 1 0
5433 17 18 2 0
5434 18 3 1 0
5435 16 10 1 0
5436 M END
5437 > <reactant_uuid> (88)
5438 31888496-17b9-4aae-9cb3-4ff3e80a53c8
5439
5440 > <source_uuid> (88)
5441 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5442
5443 > <EmbedRMS> (88)
5444 0.10212887086842265
5445
5446 > <SourceMolNum> (88)
5447 44
5448
5449 > <ConformerNum> (88)
5450 2
5451
5452 $$$$
5453
5454 RDKit 3D
5455
5456 20 21 0 0 0 0 0 0 0 0999 V2000
5457 2.0576 1.5359 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
5458 2.5364 0.3687 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
5459 1.6546 -0.7519 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0
5460 0.2545 -0.6261 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
5461 -0.1923 -0.0620 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
5462 -1.5073 0.3801 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
5463 -2.4160 0.0955 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
5464 -3.6857 0.6623 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
5465 -2.0257 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
5466 -0.6776 -1.0449 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
5467 4.0016 0.1597 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
5468 4.5324 -1.0059 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5469 5.9091 -1.2387 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
5470 6.7867 -0.3105 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
5471 8.3408 -0.5740 0.5106 B 0 0 0 0 0 0 0 0 0 0 0 0
5472 9.2577 0.3926 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
5473 8.8802 -1.7874 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
5474 6.2688 0.8532 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
5475 4.8890 1.0954 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
5476 4.3283 2.5541 1.9326 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5477 1 2 2 0
5478 2 3 1 0
5479 3 4 1 0
5480 4 5 2 0
5481 5 6 1 0
5482 6 7 2 0
5483 7 8 1 0
5484 7 9 1 0
5485 9 10 2 0
5486 2 11 1 0
5487 11 12 2 0
5488 12 13 1 0
5489 13 14 2 0
5490 14 15 1 0
5491 15 16 1 0
5492 15 17 1 0
5493 14 18 1 0
5494 18 19 2 0
5495 19 20 1 0
5496 10 4 1 0
5497 19 11 1 0
5498 M END
5499 > <reactant_uuid> (89)
5500 4659ec86-8a75-4ff1-b2a2-321cf58433e5
5501
5502 > <source_uuid> (89)
5503 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5504
5505 > <EmbedRMS> (89)
5506 0.09965860279015176
5507
5508 > <SourceMolNum> (89)
5509 45
5510
5511 > <ConformerNum> (89)
5512 1
5513
5514 $$$$
5515
5516 RDKit 3D
5517
5518 20 21 0 0 0 0 0 0 0 0999 V2000
5519 2.0576 1.5359 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
5520 2.5364 0.3687 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
5521 1.6546 -0.7519 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0
5522 0.2545 -0.6261 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
5523 -0.1923 -0.0620 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0
5524 -1.5073 0.3801 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
5525 -2.4160 0.0955 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
5526 -3.6857 0.6623 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
5527 -2.0257 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
5528 -0.6776 -1.0449 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
5529 4.0016 0.1597 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
5530 4.5324 -1.0059 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
5531 5.9091 -1.2387 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
5532 6.7867 -0.3105 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
5533 8.3408 -0.5740 0.5106 B 0 0 0 0 0 0 0 0 0 0 0 0
5534 9.2577 0.3926 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
5535 8.8802 -1.7874 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
5536 6.2688 0.8532 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
5537 4.8890 1.0954 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
5538 4.3283 2.5541 1.9326 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5539 1 2 2 0
5540 2 3 1 0
5541 3 4 1 0
5542 4 5 2 0
5543 5 6 1 0
5544 6 7 2 0
5545 7 8 1 0
5546 7 9 1 0
5547 9 10 2 0
5548 2 11 1 0
5549 11 12 2 0
5550 12 13 1 0
5551 13 14 2 0
5552 14 15 1 0
5553 15 16 1 0
5554 15 17 1 0
5555 14 18 1 0
5556 18 19 2 0
5557 19 20 1 0
5558 10 4 1 0
5559 19 11 1 0
5560 M END
5561 > <reactant_uuid> (90)
5562 4659ec86-8a75-4ff1-b2a2-321cf58433e5
5563
5564 > <source_uuid> (90)
5565 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5566
5567 > <EmbedRMS> (90)
5568 0.09965860279015176
5569
5570 > <SourceMolNum> (90)
5571 45
5572
5573 > <ConformerNum> (90)
5574 2
5575
5576 $$$$
5577
5578 RDKit 3D
5579
5580 19 20 0 0 0 0 0 0 0 0999 V2000
5581 4.3607 1.5975 -1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0
5582 4.8656 0.8102 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
5583 6.2536 0.6412 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
5584 6.7826 -0.1590 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
5585 8.1254 -0.3155 0.8710 F 0 0 0 0 0 0 0 0 0 0 0 0
5586 5.9302 -0.7984 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
5587 6.4437 -1.5710 2.6547 F 0 0 0 0 0 0 0 0 0 0 0 0
5588 4.5474 -0.6343 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
5589 3.9983 0.1696 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
5590 2.5365 0.3632 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
5591 2.0653 1.5344 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
5592 1.6537 -0.7556 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
5593 0.2538 -0.6254 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
5594 -0.1958 -0.0595 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
5595 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
5596 -2.4174 0.0935 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
5597 -3.6834 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
5598 -2.0236 -0.7223 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
5599 -0.6752 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
5600 1 2 1 0
5601 2 3 2 0
5602 3 4 1 0
5603 4 5 1 0
5604 4 6 2 0
5605 6 7 1 0
5606 6 8 1 0
5607 8 9 2 0
5608 9 10 1 0
5609 10 11 2 0
5610 10 12 1 0
5611 12 13 1 0
5612 13 14 2 0
5613 14 15 1 0
5614 15 16 2 0
5615 16 17 1 0
5616 16 18 1 0
5617 18 19 2 0
5618 9 2 1 0
5619 19 13 1 0
5620 M END
5621 > <reactant_uuid> (91)
5622 b3bae115-4dfb-4223-9b10-7c677c8e8fee
5623
5624 > <source_uuid> (91)
5625 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5626
5627 > <EmbedRMS> (91)
5628 0.09918155142070205
5629
5630 > <SourceMolNum> (91)
5631 46
5632
5633 > <ConformerNum> (91)
5634 1
5635
5636 $$$$
5637
5638 RDKit 3D
5639
5640 19 20 0 0 0 0 0 0 0 0999 V2000
5641 4.3607 1.5975 -1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0
5642 4.8656 0.8102 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
5643 6.2536 0.6412 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
5644 6.7826 -0.1590 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
5645 8.1254 -0.3155 0.8710 F 0 0 0 0 0 0 0 0 0 0 0 0
5646 5.9302 -0.7984 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
5647 6.4437 -1.5710 2.6547 F 0 0 0 0 0 0 0 0 0 0 0 0
5648 4.5474 -0.6343 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
5649 3.9983 0.1696 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
5650 2.5365 0.3632 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
5651 2.0653 1.5344 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0
5652 1.6537 -0.7556 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
5653 0.2538 -0.6254 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
5654 -0.1958 -0.0595 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
5655 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
5656 -2.4174 0.0935 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
5657 -3.6834 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
5658 -2.0236 -0.7223 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
5659 -0.6752 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
5660 1 2 1 0
5661 2 3 2 0
5662 3 4 1 0
5663 4 5 1 0
5664 4 6 2 0
5665 6 7 1 0
5666 6 8 1 0
5667 8 9 2 0
5668 9 10 1 0
5669 10 11 2 0
5670 10 12 1 0
5671 12 13 1 0
5672 13 14 2 0
5673 14 15 1 0
5674 15 16 2 0
5675 16 17 1 0
5676 16 18 1 0
5677 18 19 2 0
5678 9 2 1 0
5679 19 13 1 0
5680 M END
5681 > <reactant_uuid> (92)
5682 b3bae115-4dfb-4223-9b10-7c677c8e8fee
5683
5684 > <source_uuid> (92)
5685 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5686
5687 > <EmbedRMS> (92)
5688 0.09918155142070205
5689
5690 > <SourceMolNum> (92)
5691 46
5692
5693 > <ConformerNum> (92)
5694 2
5695
5696 $$$$
5697
5698 RDKit 3D
5699
5700 21 22 0 0 0 0 0 0 0 0999 V2000
5701 4.1178 4.1253 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
5702 4.5748 2.7762 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
5703 5.0479 1.9660 3.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
5704 4.4237 2.3904 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
5705 4.8990 1.1314 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
5706 6.2784 0.8598 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
5707 7.1459 1.7851 1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0
5708 6.7735 -0.3551 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
5709 5.9018 -1.3095 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
5710 4.5300 -1.0559 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
5711 4.0052 0.1603 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
5712 2.5368 0.3686 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
5713 2.0551 1.5343 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
5714 1.6543 -0.7513 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
5715 0.2543 -0.6260 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
5716 -0.1923 -0.0622 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
5717 -1.5072 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
5718 -2.4161 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
5719 -3.6857 0.6626 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
5720 -2.0261 -0.7173 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
5721 -0.6782 -1.0448 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
5722 1 2 1 0
5723 2 3 2 0
5724 2 4 1 0
5725 4 5 1 0
5726 5 6 2 0
5727 6 7 1 0
5728 6 8 1 0
5729 8 9 2 0
5730 9 10 1 0
5731 10 11 2 0
5732 11 12 1 0
5733 12 13 2 0
5734 12 14 1 0
5735 14 15 1 0
5736 15 16 2 0
5737 16 17 1 0
5738 17 18 2 0
5739 18 19 1 0
5740 18 20 1 0
5741 20 21 2 0
5742 11 5 1 0
5743 21 15 1 0
5744 M END
5745 > <reactant_uuid> (93)
5746 15016cc2-a588-4d2b-90d9-2f63749e57d8
5747
5748 > <source_uuid> (93)
5749 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5750
5751 > <EmbedRMS> (93)
5752 0.09893260549509568
5753
5754 > <SourceMolNum> (93)
5755 47
5756
5757 > <ConformerNum> (93)
5758 1
5759
5760 $$$$
5761
5762 RDKit 3D
5763
5764 21 22 0 0 0 0 0 0 0 0999 V2000
5765 4.1178 4.1253 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
5766 4.5748 2.7762 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0
5767 5.0479 1.9660 3.7689 O 0 0 0 0 0 0 0 0 0 0 0 0
5768 4.4237 2.3904 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0
5769 4.8990 1.1314 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
5770 6.2784 0.8598 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
5771 7.1459 1.7851 1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0
5772 6.7735 -0.3551 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
5773 5.9018 -1.3095 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
5774 4.5300 -1.0559 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
5775 4.0052 0.1603 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
5776 2.5368 0.3686 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
5777 2.0551 1.5343 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
5778 1.6543 -0.7513 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
5779 0.2543 -0.6260 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
5780 -0.1923 -0.0622 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
5781 -1.5072 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
5782 -2.4161 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
5783 -3.6857 0.6626 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0
5784 -2.0261 -0.7173 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
5785 -0.6782 -1.0448 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
5786 1 2 1 0
5787 2 3 2 0
5788 2 4 1 0
5789 4 5 1 0
5790 5 6 2 0
5791 6 7 1 0
5792 6 8 1 0
5793 8 9 2 0
5794 9 10 1 0
5795 10 11 2 0
5796 11 12 1 0
5797 12 13 2 0
5798 12 14 1 0
5799 14 15 1 0
5800 15 16 2 0
5801 16 17 1 0
5802 17 18 2 0
5803 18 19 1 0
5804 18 20 1 0
5805 20 21 2 0
5806 11 5 1 0
5807 21 15 1 0
5808 M END
5809 > <reactant_uuid> (94)
5810 15016cc2-a588-4d2b-90d9-2f63749e57d8
5811
5812 > <source_uuid> (94)
5813 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5814
5815 > <EmbedRMS> (94)
5816 0.09893260549509568
5817
5818 > <SourceMolNum> (94)
5819 47
5820
5821 > <ConformerNum> (94)
5822 2
5823
5824 $$$$
5825
5826 RDKit 3D
5827
5828 18 19 0 0 0 0 0 0 0 0999 V2000
5829 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
5830 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
5831 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
5832 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
5833 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
5834 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
5835 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
5836 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
5837 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
5838 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
5839 4.0035 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
5840 4.8544 1.2437 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
5841 6.2404 1.0652 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
5842 6.7959 -0.1843 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
5843 8.6935 -0.4113 0.6439 Br 0 0 0 0 0 0 0 0 0 0 0 0
5844 5.9610 -1.2583 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
5845 6.4907 -2.4722 -0.0272 F 0 0 0 0 0 0 0 0 0 0 0 0
5846 4.5736 -1.0832 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
5847 1 2 2 0
5848 2 3 1 0
5849 3 4 1 0
5850 4 5 2 0
5851 5 6 1 0
5852 6 7 2 0
5853 7 8 1 0
5854 7 9 1 0
5855 9 10 2 0
5856 2 11 1 0
5857 11 12 2 0
5858 12 13 1 0
5859 13 14 2 0
5860 14 15 1 0
5861 14 16 1 0
5862 16 17 1 0
5863 16 18 2 0
5864 10 4 1 0
5865 18 11 1 0
5866 M END
5867 > <reactant_uuid> (95)
5868 36004f11-39a4-421c-96e6-ef0a0099828b
5869
5870 > <source_uuid> (95)
5871 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5872
5873 > <EmbedRMS> (95)
5874 0.09908784274493289
5875
5876 > <SourceMolNum> (95)
5877 48
5878
5879 > <ConformerNum> (95)
5880 1
5881
5882 $$$$
5883
5884 RDKit 3D
5885
5886 18 19 0 0 0 0 0 0 0 0999 V2000
5887 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
5888 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
5889 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
5890 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
5891 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
5892 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
5893 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
5894 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
5895 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
5896 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
5897 4.0035 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
5898 4.8544 1.2437 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
5899 6.2404 1.0652 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
5900 6.7959 -0.1843 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0
5901 8.6935 -0.4113 0.6439 Br 0 0 0 0 0 0 0 0 0 0 0 0
5902 5.9610 -1.2583 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
5903 6.4907 -2.4722 -0.0272 F 0 0 0 0 0 0 0 0 0 0 0 0
5904 4.5736 -1.0832 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
5905 1 2 2 0
5906 2 3 1 0
5907 3 4 1 0
5908 4 5 2 0
5909 5 6 1 0
5910 6 7 2 0
5911 7 8 1 0
5912 7 9 1 0
5913 9 10 2 0
5914 2 11 1 0
5915 11 12 2 0
5916 12 13 1 0
5917 13 14 2 0
5918 14 15 1 0
5919 14 16 1 0
5920 16 17 1 0
5921 16 18 2 0
5922 10 4 1 0
5923 18 11 1 0
5924 M END
5925 > <reactant_uuid> (96)
5926 36004f11-39a4-421c-96e6-ef0a0099828b
5927
5928 > <source_uuid> (96)
5929 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5930
5931 > <EmbedRMS> (96)
5932 0.09908784274493289
5933
5934 > <SourceMolNum> (96)
5935 48
5936
5937 > <ConformerNum> (96)
5938 2
5939
5940 $$$$
5941
5942 RDKit 3D
5943
5944 22 24 0 0 0 0 0 0 0 0999 V2000
5945 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
5946 2.5372 0.3644 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
5947 1.6537 -0.7536 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
5948 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
5949 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
5950 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
5951 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
5952 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
5953 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
5954 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
5955 4.0035 0.1683 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
5956 4.8529 1.2415 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
5957 6.2371 1.0614 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
5958 6.7928 -0.1853 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
5959 5.9612 -1.2679 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
5960 6.4647 -2.5406 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
5961 7.8494 -2.8767 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
5962 8.4589 -2.3282 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
5963 9.4621 -3.3969 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
5964 9.1365 -4.6100 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
5965 8.0200 -4.3711 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
5966 4.5733 -1.0821 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
5967 1 2 2 0
5968 2 3 1 0
5969 3 4 1 0
5970 4 5 2 0
5971 5 6 1 0
5972 6 7 2 0
5973 7 8 1 0
5974 7 9 1 0
5975 9 10 2 0
5976 2 11 1 0
5977 11 12 2 0
5978 12 13 1 0
5979 13 14 2 0
5980 14 15 1 0
5981 15 16 1 0
5982 16 17 1 0
5983 17 18 1 0
5984 18 19 1 0
5985 19 20 1 0
5986 20 21 1 0
5987 15 22 2 0
5988 10 4 1 0
5989 22 11 1 0
5990 21 17 1 0
5991 M END
5992 > <reactant_uuid> (97)
5993 7fce0119-236b-47ea-a743-55258e7065f1
5994
5995 > <source_uuid> (97)
5996 33509b1f-56f4-4a43-bc9f-5aea174b9dad
5997
5998 > <EmbedRMS> (97)
5999 0.09906983674840766
6000
6001 > <SourceMolNum> (97)
6002 49
6003
6004 > <ConformerNum> (97)
6005 1
6006
6007 $$$$
6008
6009 RDKit 3D
6010
6011 22 24 0 0 0 0 0 0 0 0999 V2000
6012 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
6013 2.5372 0.3644 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
6014 1.6537 -0.7536 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
6015 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
6016 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
6017 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
6018 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
6019 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
6020 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
6021 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
6022 4.0035 0.1683 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
6023 4.8529 1.2415 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
6024 6.2371 1.0614 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
6025 6.7928 -0.1853 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
6026 5.9612 -1.2679 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
6027 6.4647 -2.5406 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
6028 7.8494 -2.8767 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
6029 8.4589 -2.3282 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
6030 9.4621 -3.3969 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
6031 9.1365 -4.6100 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0
6032 8.0200 -4.3711 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
6033 4.5733 -1.0821 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
6034 1 2 2 0
6035 2 3 1 0
6036 3 4 1 0
6037 4 5 2 0
6038 5 6 1 0
6039 6 7 2 0
6040 7 8 1 0
6041 7 9 1 0
6042 9 10 2 0
6043 2 11 1 0
6044 11 12 2 0
6045 12 13 1 0
6046 13 14 2 0
6047 14 15 1 0
6048 15 16 1 0
6049 16 17 1 0
6050 17 18 1 0
6051 18 19 1 0
6052 19 20 1 0
6053 20 21 1 0
6054 15 22 2 0
6055 10 4 1 0
6056 22 11 1 0
6057 21 17 1 0
6058 M END
6059 > <reactant_uuid> (98)
6060 7fce0119-236b-47ea-a743-55258e7065f1
6061
6062 > <source_uuid> (98)
6063 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6064
6065 > <EmbedRMS> (98)
6066 0.09906983674840766
6067
6068 > <SourceMolNum> (98)
6069 49
6070
6071 > <ConformerNum> (98)
6072 2
6073
6074 $$$$
6075
6076 RDKit 3D
6077
6078 20 21 0 0 0 0 0 0 0 0999 V2000
6079 2.0602 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
6080 2.5372 0.3644 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
6081 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
6082 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
6083 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
6084 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
6085 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
6086 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
6087 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
6088 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
6089 4.0037 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
6090 4.5718 -1.0792 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
6091 5.9565 -1.2547 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
6092 6.8108 -0.1866 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
6093 8.2352 -0.3958 0.5940 N 0 0 0 0 0 4 0 0 0 0 0 0
6094 8.7005 -1.5351 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
6095 9.0964 0.6081 0.2165 O 0 0 0 0 0 1 0 0 0 0 0 0
6096 6.2433 1.0703 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
6097 7.2202 2.4444 1.3998 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6098 4.8534 1.2390 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
6099 1 2 2 0
6100 2 3 1 0
6101 3 4 1 0
6102 4 5 2 0
6103 5 6 1 0
6104 6 7 2 0
6105 7 8 1 0
6106 7 9 1 0
6107 9 10 2 0
6108 2 11 1 0
6109 11 12 2 0
6110 12 13 1 0
6111 13 14 2 0
6112 14 15 1 0
6113 15 16 2 0
6114 15 17 1 0
6115 14 18 1 0
6116 18 19 1 0
6117 18 20 2 0
6118 10 4 1 0
6119 20 11 1 0
6120 M CHG 2 15 1 17 -1
6121 M END
6122 > <reactant_uuid> (99)
6123 0ba1f798-3687-40e5-a3a2-c21bc2714a84
6124
6125 > <source_uuid> (99)
6126 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6127
6128 > <EmbedRMS> (99)
6129 0.09911314332240495
6130
6131 > <SourceMolNum> (99)
6132 50
6133
6134 > <ConformerNum> (99)
6135 1
6136
6137 $$$$
6138
6139 RDKit 3D
6140
6141 20 21 0 0 0 0 0 0 0 0999 V2000
6142 2.0602 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
6143 2.5372 0.3644 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
6144 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
6145 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
6146 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
6147 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
6148 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
6149 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
6150 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
6151 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
6152 4.0037 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
6153 4.5718 -1.0792 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
6154 5.9565 -1.2547 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
6155 6.8108 -0.1866 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
6156 8.2352 -0.3958 0.5940 N 0 0 0 0 0 4 0 0 0 0 0 0
6157 8.7005 -1.5351 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0
6158 9.0964 0.6081 0.2165 O 0 0 0 0 0 1 0 0 0 0 0 0
6159 6.2433 1.0703 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
6160 7.2202 2.4444 1.3998 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6161 4.8534 1.2390 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
6162 1 2 2 0
6163 2 3 1 0
6164 3 4 1 0
6165 4 5 2 0
6166 5 6 1 0
6167 6 7 2 0
6168 7 8 1 0
6169 7 9 1 0
6170 9 10 2 0
6171 2 11 1 0
6172 11 12 2 0
6173 12 13 1 0
6174 13 14 2 0
6175 14 15 1 0
6176 15 16 2 0
6177 15 17 1 0
6178 14 18 1 0
6179 18 19 1 0
6180 18 20 2 0
6181 10 4 1 0
6182 20 11 1 0
6183 M CHG 2 15 1 17 -1
6184 M END
6185 > <reactant_uuid> (100)
6186 0ba1f798-3687-40e5-a3a2-c21bc2714a84
6187
6188 > <source_uuid> (100)
6189 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6190
6191 > <EmbedRMS> (100)
6192 0.09911314332240495
6193
6194 > <SourceMolNum> (100)
6195 50
6196
6197 > <ConformerNum> (100)
6198 2
6199
6200 $$$$
6201
6202 RDKit 3D
6203
6204 19 20 0 0 0 0 0 0 0 0999 V2000
6205 2.0605 1.5354 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
6206 2.5366 0.3660 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
6207 1.6542 -0.7521 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0
6208 0.2540 -0.6264 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
6209 -0.1950 -0.0609 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
6210 -1.5112 0.3802 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
6211 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
6212 -3.6831 0.6690 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
6213 -2.0243 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
6214 -0.6762 -1.0475 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
6215 4.0018 0.1648 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
6216 4.8429 1.1411 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
6217 4.3281 2.2724 1.6552 F 0 0 0 0 0 0 0 0 0 0 0 0
6218 6.2270 0.9455 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
6219 6.7900 -0.2156 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
6220 8.5272 -0.4538 0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6221 5.9684 -1.1841 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
6222 4.5830 -0.9991 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
6223 3.8195 -1.9402 -0.6223 F 0 0 0 0 0 0 0 0 0 0 0 0
6224 1 2 2 0
6225 2 3 1 0
6226 3 4 1 0
6227 4 5 2 0
6228 5 6 1 0
6229 6 7 2 0
6230 7 8 1 0
6231 7 9 1 0
6232 9 10 2 0
6233 2 11 1 0
6234 11 12 2 0
6235 12 13 1 0
6236 12 14 1 0
6237 14 15 2 0
6238 15 16 1 0
6239 15 17 1 0
6240 17 18 2 0
6241 18 19 1 0
6242 10 4 1 0
6243 18 11 1 0
6244 M END
6245 > <reactant_uuid> (101)
6246 976e9f26-877d-478b-905a-a05202926613
6247
6248 > <source_uuid> (101)
6249 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6250
6251 > <EmbedRMS> (101)
6252 0.09859661840971158
6253
6254 > <SourceMolNum> (101)
6255 51
6256
6257 > <ConformerNum> (101)
6258 1
6259
6260 $$$$
6261
6262 RDKit 3D
6263
6264 19 20 0 0 0 0 0 0 0 0999 V2000
6265 2.0605 1.5354 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
6266 2.5366 0.3660 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
6267 1.6542 -0.7521 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0
6268 0.2540 -0.6264 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
6269 -0.1950 -0.0609 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
6270 -1.5112 0.3802 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
6271 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
6272 -3.6831 0.6690 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
6273 -2.0243 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
6274 -0.6762 -1.0475 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
6275 4.0018 0.1648 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
6276 4.8429 1.1411 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
6277 4.3281 2.2724 1.6552 F 0 0 0 0 0 0 0 0 0 0 0 0
6278 6.2270 0.9455 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
6279 6.7900 -0.2156 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
6280 8.5272 -0.4538 0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6281 5.9684 -1.1841 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
6282 4.5830 -0.9991 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
6283 3.8195 -1.9402 -0.6223 F 0 0 0 0 0 0 0 0 0 0 0 0
6284 1 2 2 0
6285 2 3 1 0
6286 3 4 1 0
6287 4 5 2 0
6288 5 6 1 0
6289 6 7 2 0
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6295 12 13 1 0
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6297 14 15 2 0
6298 15 16 1 0
6299 15 17 1 0
6300 17 18 2 0
6301 18 19 1 0
6302 10 4 1 0
6303 18 11 1 0
6304 M END
6305 > <reactant_uuid> (102)
6306 976e9f26-877d-478b-905a-a05202926613
6307
6308 > <source_uuid> (102)
6309 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6310
6311 > <EmbedRMS> (102)
6312 0.09859661840971158
6313
6314 > <SourceMolNum> (102)
6315 51
6316
6317 > <ConformerNum> (102)
6318 2
6319
6320 $$$$
6321
6322 RDKit 3D
6323
6324 21 22 0 0 0 0 0 0 0 0999 V2000
6325 7.4266 -1.7333 3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
6326 6.7154 -2.3487 2.2107 S 0 0 0 0 0 6 0 0 0 0 0 0
6327 5.6529 -3.3474 2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
6328 7.7611 -3.0500 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
6329 6.0058 -1.0210 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
6330 4.6093 -0.8677 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
6331 4.0069 0.1786 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
6332 2.5389 0.3586 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
6333 2.0622 1.5281 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
6334 1.6514 -0.7607 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
6335 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
6336 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
6337 -1.5086 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
6338 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
6339 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
6340 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
6341 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
6342 4.8267 1.0904 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
6343 6.2146 0.9500 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
6344 6.8117 -0.0984 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
6345 8.5690 -0.2029 0.5726 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6346 1 2 1 0
6347 2 3 2 0
6348 2 4 2 0
6349 2 5 1 0
6350 5 6 2 0
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6357 12 13 1 0
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6359 14 15 1 0
6360 14 16 1 0
6361 16 17 2 0
6362 7 18 2 0
6363 18 19 1 0
6364 19 20 2 0
6365 20 21 1 0
6366 20 5 1 0
6367 17 11 1 0
6368 M END
6369 > <reactant_uuid> (103)
6370 5a4becad-f348-49d1-ac6c-beb2169c7c93
6371
6372 > <source_uuid> (103)
6373 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6374
6375 > <EmbedRMS> (103)
6376 0.1019827446641862
6377
6378 > <SourceMolNum> (103)
6379 52
6380
6381 > <ConformerNum> (103)
6382 1
6383
6384 $$$$
6385
6386 RDKit 3D
6387
6388 21 22 0 0 0 0 0 0 0 0999 V2000
6389 7.4266 -1.7333 3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0
6390 6.7154 -2.3487 2.2107 S 0 0 0 0 0 6 0 0 0 0 0 0
6391 5.6529 -3.3474 2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0
6392 7.7611 -3.0500 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
6393 6.0058 -1.0210 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
6394 4.6093 -0.8677 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
6395 4.0069 0.1786 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
6396 2.5389 0.3586 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
6397 2.0622 1.5281 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
6398 1.6514 -0.7607 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
6399 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
6400 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
6401 -1.5086 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
6402 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
6403 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
6404 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
6405 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
6406 4.8267 1.0904 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
6407 6.2146 0.9500 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
6408 6.8117 -0.0984 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
6409 8.5690 -0.2029 0.5726 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6410 1 2 1 0
6411 2 3 2 0
6412 2 4 2 0
6413 2 5 1 0
6414 5 6 2 0
6415 6 7 1 0
6416 7 8 1 0
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6418 8 10 1 0
6419 10 11 1 0
6420 11 12 2 0
6421 12 13 1 0
6422 13 14 2 0
6423 14 15 1 0
6424 14 16 1 0
6425 16 17 2 0
6426 7 18 2 0
6427 18 19 1 0
6428 19 20 2 0
6429 20 21 1 0
6430 20 5 1 0
6431 17 11 1 0
6432 M END
6433 > <reactant_uuid> (104)
6434 5a4becad-f348-49d1-ac6c-beb2169c7c93
6435
6436 > <source_uuid> (104)
6437 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6438
6439 > <EmbedRMS> (104)
6440 0.1019827446641862
6441
6442 > <SourceMolNum> (104)
6443 52
6444
6445 > <ConformerNum> (104)
6446 2
6447
6448 $$$$
6449
6450 RDKit 3D
6451
6452 19 20 0 0 0 0 0 0 0 0999 V2000
6453 6.9685 -3.4968 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
6454 6.5650 -3.1550 -0.1872 B 0 0 0 0 0 0 0 0 0 0 0 0
6455 5.9582 -1.2593 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
6456 6.7931 -0.1882 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
6457 6.2438 1.0653 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
6458 7.2946 2.4131 1.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6459 4.8560 1.2452 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
6460 4.0034 0.1679 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
6461 2.5371 0.3640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
6462 2.0604 1.5336 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
6463 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
6464 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
6465 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
6466 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
6467 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
6468 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
6469 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
6470 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
6471 4.5724 -1.0859 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
6472 1 2 2 0
6473 2 3 1 0
6474 3 4 2 0
6475 4 5 1 0
6476 5 6 1 0
6477 5 7 2 0
6478 7 8 1 0
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6481 9 11 1 0
6482 11 12 1 0
6483 12 13 2 0
6484 13 14 1 0
6485 14 15 2 0
6486 15 16 1 0
6487 15 17 1 0
6488 17 18 2 0
6489 8 19 2 0
6490 19 3 1 0
6491 18 12 1 0
6492 M END
6493 > <reactant_uuid> (105)
6494 5e3deda4-7013-446e-9c01-0a22fc581bbf
6495
6496 > <source_uuid> (105)
6497 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6498
6499 > <EmbedRMS> (105)
6500 0.09858627063411789
6501
6502 > <SourceMolNum> (105)
6503 53
6504
6505 > <ConformerNum> (105)
6506 1
6507
6508 $$$$
6509
6510 RDKit 3D
6511
6512 19 20 0 0 0 0 0 0 0 0999 V2000
6513 6.9685 -3.4968 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0
6514 6.5650 -3.1550 -0.1872 B 0 0 0 0 0 0 0 0 0 0 0 0
6515 5.9582 -1.2593 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
6516 6.7931 -0.1882 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
6517 6.2438 1.0653 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
6518 7.2946 2.4131 1.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6519 4.8560 1.2452 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
6520 4.0034 0.1679 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
6521 2.5371 0.3640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
6522 2.0604 1.5336 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0
6523 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
6524 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
6525 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
6526 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
6527 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
6528 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
6529 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
6530 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
6531 4.5724 -1.0859 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
6532 1 2 2 0
6533 2 3 1 0
6534 3 4 2 0
6535 4 5 1 0
6536 5 6 1 0
6537 5 7 2 0
6538 7 8 1 0
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6541 9 11 1 0
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6543 12 13 2 0
6544 13 14 1 0
6545 14 15 2 0
6546 15 16 1 0
6547 15 17 1 0
6548 17 18 2 0
6549 8 19 2 0
6550 19 3 1 0
6551 18 12 1 0
6552 M END
6553 > <reactant_uuid> (106)
6554 5e3deda4-7013-446e-9c01-0a22fc581bbf
6555
6556 > <source_uuid> (106)
6557 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6558
6559 > <EmbedRMS> (106)
6560 0.09858627063411789
6561
6562 > <SourceMolNum> (106)
6563 53
6564
6565 > <ConformerNum> (106)
6566 2
6567
6568 $$$$
6569
6570 RDKit 3D
6571
6572 18 19 0 0 0 0 0 0 0 0999 V2000
6573 4.4095 2.3011 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
6574 4.8952 1.0712 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
6575 6.2788 0.8214 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
6576 6.7761 -0.3197 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
6577 5.9017 -1.2257 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
6578 6.3884 -2.3332 -0.7235 F 0 0 0 0 0 0 0 0 0 0 0 0
6579 4.5262 -0.9891 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
6580 4.0022 0.1590 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
6581 2.5360 0.3690 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
6582 2.0572 1.5363 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
6583 1.6547 -0.7518 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0
6584 0.2545 -0.6262 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
6585 -0.1925 -0.0621 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
6586 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
6587 -2.4160 0.0955 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
6588 -3.6857 0.6624 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
6589 -2.0255 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
6590 -0.6775 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
6591 1 2 1 0
6592 2 3 2 0
6593 3 4 1 0
6594 4 5 2 0
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6600 9 11 1 0
6601 11 12 1 0
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6603 13 14 1 0
6604 14 15 2 0
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6606 15 17 1 0
6607 17 18 2 0
6608 8 2 1 0
6609 18 12 1 0
6610 M END
6611 > <reactant_uuid> (107)
6612 7f9e5369-41d6-46f6-a9cd-4714b72f608e
6613
6614 > <source_uuid> (107)
6615 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6616
6617 > <EmbedRMS> (107)
6618 0.09971878417458674
6619
6620 > <SourceMolNum> (107)
6621 54
6622
6623 > <ConformerNum> (107)
6624 1
6625
6626 $$$$
6627
6628 RDKit 3D
6629
6630 18 19 0 0 0 0 0 0 0 0999 V2000
6631 4.4095 2.3011 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
6632 4.8952 1.0712 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
6633 6.2788 0.8214 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
6634 6.7761 -0.3197 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
6635 5.9017 -1.2257 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
6636 6.3884 -2.3332 -0.7235 F 0 0 0 0 0 0 0 0 0 0 0 0
6637 4.5262 -0.9891 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
6638 4.0022 0.1590 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
6639 2.5360 0.3690 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
6640 2.0572 1.5363 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0
6641 1.6547 -0.7518 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0
6642 0.2545 -0.6262 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
6643 -0.1925 -0.0621 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
6644 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
6645 -2.4160 0.0955 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
6646 -3.6857 0.6624 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
6647 -2.0255 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
6648 -0.6775 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
6649 1 2 1 0
6650 2 3 2 0
6651 3 4 1 0
6652 4 5 2 0
6653 5 6 1 0
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6655 7 8 2 0
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6661 13 14 1 0
6662 14 15 2 0
6663 15 16 1 0
6664 15 17 1 0
6665 17 18 2 0
6666 8 2 1 0
6667 18 12 1 0
6668 M END
6669 > <reactant_uuid> (108)
6670 7f9e5369-41d6-46f6-a9cd-4714b72f608e
6671
6672 > <source_uuid> (108)
6673 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6674
6675 > <EmbedRMS> (108)
6676 0.09971878417458674
6677
6678 > <SourceMolNum> (108)
6679 54
6680
6681 > <ConformerNum> (108)
6682 2
6683
6684 $$$$
6685
6686 RDKit 3D
6687
6688 22 24 0 0 0 0 0 0 0 0999 V2000
6689 2.0602 1.5338 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
6690 2.5372 0.3643 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
6691 1.6537 -0.7538 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
6692 0.2538 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
6693 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
6694 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
6695 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
6696 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
6697 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
6698 -0.6771 -1.0473 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
6699 4.0036 0.1686 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
6700 4.5733 -1.0808 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
6701 5.9597 -1.2565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
6702 6.8107 -0.1855 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
6703 8.2828 -0.3721 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
6704 8.8299 -1.5878 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0
6705 10.1744 -1.7788 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
6706 11.0206 -0.7190 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
6707 10.4516 0.5201 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
6708 9.1021 0.6703 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0
6709 6.2400 1.0669 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
6710 4.8537 1.2423 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
6711 1 2 2 0
6712 2 3 1 0
6713 3 4 1 0
6714 4 5 2 0
6715 5 6 1 0
6716 6 7 2 0
6717 7 8 1 0
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6720 2 11 1 0
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6726 16 17 1 0
6727 17 18 2 0
6728 18 19 1 0
6729 19 20 2 0
6730 14 21 1 0
6731 21 22 2 0
6732 10 4 1 0
6733 22 11 1 0
6734 20 15 1 0
6735 M END
6736 > <reactant_uuid> (109)
6737 8d2d8892-c772-49a4-9d95-c5ac05636fff
6738
6739 > <source_uuid> (109)
6740 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6741
6742 > <EmbedRMS> (109)
6743 0.09910515669728139
6744
6745 > <SourceMolNum> (109)
6746 55
6747
6748 > <ConformerNum> (109)
6749 1
6750
6751 $$$$
6752
6753 RDKit 3D
6754
6755 22 24 0 0 0 0 0 0 0 0999 V2000
6756 2.0602 1.5338 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0
6757 2.5372 0.3643 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0
6758 1.6537 -0.7538 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
6759 0.2538 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
6760 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
6761 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
6762 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
6763 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
6764 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
6765 -0.6771 -1.0473 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
6766 4.0036 0.1686 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
6767 4.5733 -1.0808 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
6768 5.9597 -1.2565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
6769 6.8107 -0.1855 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
6770 8.2828 -0.3721 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
6771 8.8299 -1.5878 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0
6772 10.1744 -1.7788 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
6773 11.0206 -0.7190 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
6774 10.4516 0.5201 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
6775 9.1021 0.6703 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0
6776 6.2400 1.0669 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
6777 4.8537 1.2423 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
6778 1 2 2 0
6779 2 3 1 0
6780 3 4 1 0
6781 4 5 2 0
6782 5 6 1 0
6783 6 7 2 0
6784 7 8 1 0
6785 7 9 1 0
6786 9 10 2 0
6787 2 11 1 0
6788 11 12 2 0
6789 12 13 1 0
6790 13 14 2 0
6791 14 15 1 0
6792 15 16 2 0
6793 16 17 1 0
6794 17 18 2 0
6795 18 19 1 0
6796 19 20 2 0
6797 14 21 1 0
6798 21 22 2 0
6799 10 4 1 0
6800 22 11 1 0
6801 20 15 1 0
6802 M END
6803 > <reactant_uuid> (110)
6804 8d2d8892-c772-49a4-9d95-c5ac05636fff
6805
6806 > <source_uuid> (110)
6807 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6808
6809 > <EmbedRMS> (110)
6810 0.09910515669728139
6811
6812 > <SourceMolNum> (110)
6813 55
6814
6815 > <ConformerNum> (110)
6816 2
6817
6818 $$$$
6819
6820 RDKit 3D
6821
6822 20 21 0 0 0 0 0 0 0 0999 V2000
6823 3.8945 -1.8057 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
6824 4.6476 -0.8713 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
6825 6.0364 -1.0416 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
6826 6.7967 -0.1757 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
6827 8.2196 -0.3581 0.8841 N 0 0 0 0 0 4 0 0 0 0 0 0
6828 8.9006 0.4104 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
6829 8.8542 -1.3847 0.2229 O 0 0 0 0 0 1 0 0 0 0 0 0
6830 6.1485 0.8714 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
6831 4.7681 1.0396 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
6832 3.9987 0.1649 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
6833 2.5354 0.3654 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
6834 2.0643 1.5369 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
6835 1.6539 -0.7508 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0
6836 0.2540 -0.6270 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
6837 -0.1948 -0.0616 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
6838 -1.5108 0.3798 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
6839 -2.4171 0.0934 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
6840 -3.6828 0.6691 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
6841 -2.0244 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
6842 -0.6764 -1.0478 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
6843 1 2 1 0
6844 2 3 2 0
6845 3 4 1 0
6846 4 5 1 0
6847 5 6 2 0
6848 5 7 1 0
6849 4 8 2 0
6850 8 9 1 0
6851 9 10 2 0
6852 10 11 1 0
6853 11 12 2 0
6854 11 13 1 0
6855 13 14 1 0
6856 14 15 2 0
6857 15 16 1 0
6858 16 17 2 0
6859 17 18 1 0
6860 17 19 1 0
6861 19 20 2 0
6862 10 2 1 0
6863 20 14 1 0
6864 M CHG 2 5 1 7 -1
6865 M END
6866 > <reactant_uuid> (111)
6867 2ad1d3ca-4941-4558-aed9-522a6ea51de9
6868
6869 > <source_uuid> (111)
6870 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6871
6872 > <EmbedRMS> (111)
6873 0.09699806189724604
6874
6875 > <SourceMolNum> (111)
6876 56
6877
6878 > <ConformerNum> (111)
6879 1
6880
6881 $$$$
6882
6883 RDKit 3D
6884
6885 20 21 0 0 0 0 0 0 0 0999 V2000
6886 3.8945 -1.8057 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
6887 4.6476 -0.8713 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
6888 6.0364 -1.0416 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
6889 6.7967 -0.1757 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
6890 8.2196 -0.3581 0.8841 N 0 0 0 0 0 4 0 0 0 0 0 0
6891 8.9006 0.4104 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
6892 8.8542 -1.3847 0.2229 O 0 0 0 0 0 1 0 0 0 0 0 0
6893 6.1485 0.8714 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
6894 4.7681 1.0396 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
6895 3.9987 0.1649 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
6896 2.5354 0.3654 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
6897 2.0643 1.5369 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
6898 1.6539 -0.7508 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0
6899 0.2540 -0.6270 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
6900 -0.1948 -0.0616 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
6901 -1.5108 0.3798 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
6902 -2.4171 0.0934 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
6903 -3.6828 0.6691 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
6904 -2.0244 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
6905 -0.6764 -1.0478 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
6906 1 2 1 0
6907 2 3 2 0
6908 3 4 1 0
6909 4 5 1 0
6910 5 6 2 0
6911 5 7 1 0
6912 4 8 2 0
6913 8 9 1 0
6914 9 10 2 0
6915 10 11 1 0
6916 11 12 2 0
6917 11 13 1 0
6918 13 14 1 0
6919 14 15 2 0
6920 15 16 1 0
6921 16 17 2 0
6922 17 18 1 0
6923 17 19 1 0
6924 19 20 2 0
6925 10 2 1 0
6926 20 14 1 0
6927 M CHG 2 5 1 7 -1
6928 M END
6929 > <reactant_uuid> (112)
6930 2ad1d3ca-4941-4558-aed9-522a6ea51de9
6931
6932 > <source_uuid> (112)
6933 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6934
6935 > <EmbedRMS> (112)
6936 0.09699806189724604
6937
6938 > <SourceMolNum> (112)
6939 56
6940
6941 > <ConformerNum> (112)
6942 2
6943
6944 $$$$
6945
6946 RDKit 3D
6947
6948 21 23 0 0 0 0 0 0 0 0999 V2000
6949 2.0667 1.5370 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
6950 2.5350 0.3647 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
6951 1.6539 -0.7503 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
6952 0.2542 -0.6271 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
6953 -0.1920 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
6954 -1.5067 0.3794 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
6955 -2.4159 0.0954 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
6956 -3.6854 0.6626 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
6957 -2.0261 -0.7176 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
6958 -0.6784 -1.0455 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
6959 3.9948 0.1644 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
6960 4.7399 0.9360 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
6961 6.1332 0.7987 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
6962 6.7541 -0.1079 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
6963 8.0595 -0.3852 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0
6964 8.1250 -1.3045 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
6965 6.9133 -1.6156 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0
6966 6.0620 -0.8485 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
6967 4.6686 -0.7561 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
6968 3.9633 -1.5177 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
6969 3.5384 -0.3276 -2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0
6970 1 2 2 0
6971 2 3 1 0
6972 3 4 1 0
6973 4 5 2 0
6974 5 6 1 0
6975 6 7 2 0
6976 7 8 1 0
6977 7 9 1 0
6978 9 10 2 0
6979 2 11 1 0
6980 11 12 2 0
6981 12 13 1 0
6982 13 14 2 0
6983 14 15 1 0
6984 15 16 1 0
6985 16 17 2 0
6986 17 18 1 0
6987 18 19 2 0
6988 19 20 1 0
6989 20 21 1 0
6990 10 4 1 0
6991 19 11 1 0
6992 18 14 1 0
6993 M END
6994 > <reactant_uuid> (113)
6995 8859d496-6812-4627-adda-f44727ab6adf
6996
6997 > <source_uuid> (113)
6998 33509b1f-56f4-4a43-bc9f-5aea174b9dad
6999
7000 > <EmbedRMS> (113)
7001 0.09582126890957396
7002
7003 > <SourceMolNum> (113)
7004 57
7005
7006 > <ConformerNum> (113)
7007 1
7008
7009 $$$$
7010
7011 RDKit 3D
7012
7013 21 23 0 0 0 0 0 0 0 0999 V2000
7014 2.0667 1.5370 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
7015 2.5350 0.3647 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
7016 1.6539 -0.7503 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
7017 0.2542 -0.6271 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
7018 -0.1920 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
7019 -1.5067 0.3794 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
7020 -2.4159 0.0954 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
7021 -3.6854 0.6626 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
7022 -2.0261 -0.7176 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
7023 -0.6784 -1.0455 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
7024 3.9948 0.1644 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
7025 4.7399 0.9360 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0
7026 6.1332 0.7987 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0
7027 6.7541 -0.1079 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
7028 8.0595 -0.3852 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0
7029 8.1250 -1.3045 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
7030 6.9133 -1.6156 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0
7031 6.0620 -0.8485 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
7032 4.6686 -0.7561 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
7033 3.9633 -1.5177 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
7034 3.5384 -0.3276 -2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0
7035 1 2 2 0
7036 2 3 1 0
7037 3 4 1 0
7038 4 5 2 0
7039 5 6 1 0
7040 6 7 2 0
7041 7 8 1 0
7042 7 9 1 0
7043 9 10 2 0
7044 2 11 1 0
7045 11 12 2 0
7046 12 13 1 0
7047 13 14 2 0
7048 14 15 1 0
7049 15 16 1 0
7050 16 17 2 0
7051 17 18 1 0
7052 18 19 2 0
7053 19 20 1 0
7054 20 21 1 0
7055 10 4 1 0
7056 19 11 1 0
7057 18 14 1 0
7058 M END
7059 > <reactant_uuid> (114)
7060 8859d496-6812-4627-adda-f44727ab6adf
7061
7062 > <source_uuid> (114)
7063 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7064
7065 > <EmbedRMS> (114)
7066 0.09582126890957396
7067
7068 > <SourceMolNum> (114)
7069 57
7070
7071 > <ConformerNum> (114)
7072 2
7073
7074 $$$$
7075
7076 RDKit 3D
7077
7078 20 22 0 0 0 0 0 0 0 0999 V2000
7079 2.0646 1.5359 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
7080 2.5360 0.3645 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
7081 1.6536 -0.7511 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0
7082 0.2539 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
7083 -0.1922 -0.0629 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
7084 -1.5070 0.3797 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
7085 -2.4161 0.0955 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
7086 -3.6857 0.6627 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
7087 -2.0265 -0.7176 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
7088 -0.6787 -1.0453 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
7089 3.9982 0.1654 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
7090 4.7849 1.0895 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
7091 6.1583 0.8775 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
7092 7.0872 1.6072 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
7093 8.2479 0.9627 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
7094 8.0867 -0.1434 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0
7095 6.7580 -0.1712 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
7096 6.0323 -1.0962 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7097 4.6355 -0.9266 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
7098 3.7405 -2.0493 -1.1502 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7099 1 2 2 0
7100 2 3 1 0
7101 3 4 1 0
7102 4 5 2 0
7103 5 6 1 0
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7105 7 8 1 0
7106 7 9 1 0
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7108 2 11 1 0
7109 11 12 2 0
7110 12 13 1 0
7111 13 14 1 0
7112 14 15 1 0
7113 15 16 2 0
7114 16 17 1 0
7115 17 18 1 0
7116 18 19 2 0
7117 19 20 1 0
7118 10 4 1 0
7119 19 11 1 0
7120 17 13 2 0
7121 M END
7122 > <reactant_uuid> (115)
7123 bb9614a5-c646-420a-842d-7dcaf1ca13c9
7124
7125 > <source_uuid> (115)
7126 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7127
7128 > <EmbedRMS> (115)
7129 0.0965013897393251
7130
7131 > <SourceMolNum> (115)
7132 58
7133
7134 > <ConformerNum> (115)
7135 1
7136
7137 $$$$
7138
7139 RDKit 3D
7140
7141 20 22 0 0 0 0 0 0 0 0999 V2000
7142 2.0646 1.5359 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0
7143 2.5360 0.3645 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
7144 1.6536 -0.7511 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0
7145 0.2539 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
7146 -0.1922 -0.0629 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
7147 -1.5070 0.3797 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
7148 -2.4161 0.0955 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
7149 -3.6857 0.6627 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
7150 -2.0265 -0.7176 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
7151 -0.6787 -1.0453 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
7152 3.9982 0.1654 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
7153 4.7849 1.0895 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
7154 6.1583 0.8775 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
7155 7.0872 1.6072 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
7156 8.2479 0.9627 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0
7157 8.0867 -0.1434 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0
7158 6.7580 -0.1712 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0
7159 6.0323 -1.0962 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
7160 4.6355 -0.9266 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
7161 3.7405 -2.0493 -1.1502 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7162 1 2 2 0
7163 2 3 1 0
7164 3 4 1 0
7165 4 5 2 0
7166 5 6 1 0
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7168 7 8 1 0
7169 7 9 1 0
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7171 2 11 1 0
7172 11 12 2 0
7173 12 13 1 0
7174 13 14 1 0
7175 14 15 1 0
7176 15 16 2 0
7177 16 17 1 0
7178 17 18 1 0
7179 18 19 2 0
7180 19 20 1 0
7181 10 4 1 0
7182 19 11 1 0
7183 17 13 2 0
7184 M END
7185 > <reactant_uuid> (116)
7186 bb9614a5-c646-420a-842d-7dcaf1ca13c9
7187
7188 > <source_uuid> (116)
7189 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7190
7191 > <EmbedRMS> (116)
7192 0.0965013897393251
7193
7194 > <SourceMolNum> (116)
7195 58
7196
7197 > <ConformerNum> (116)
7198 2
7199
7200 $$$$
7201
7202 RDKit 3D
7203
7204 20 22 0 0 0 0 0 0 0 0999 V2000
7205 2.0619 1.5346 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
7206 2.5369 0.3644 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
7207 1.6539 -0.7527 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0
7208 0.2539 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
7209 -0.1948 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
7210 -1.5110 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
7211 -2.4173 0.0936 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
7212 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
7213 -2.0248 -0.7222 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
7214 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
7215 4.0014 0.1676 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
7216 4.8375 1.2088 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
7217 6.2346 1.0493 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
7218 6.7676 -0.1537 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
7219 8.0630 -0.5130 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0
7220 8.0103 -1.7631 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
7221 6.7516 -2.1795 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0
7222 5.9794 -1.1518 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
7223 4.5927 -1.0378 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
7224 3.8555 -2.0425 -0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0
7225 1 2 2 0
7226 2 3 1 0
7227 3 4 1 0
7228 4 5 2 0
7229 5 6 1 0
7230 6 7 2 0
7231 7 8 1 0
7232 7 9 1 0
7233 9 10 2 0
7234 2 11 1 0
7235 11 12 2 0
7236 12 13 1 0
7237 13 14 2 0
7238 14 15 1 0
7239 15 16 2 0
7240 16 17 1 0
7241 17 18 1 0
7242 18 19 2 0
7243 19 20 1 0
7244 10 4 1 0
7245 19 11 1 0
7246 18 14 1 0
7247 M END
7248 > <reactant_uuid> (117)
7249 196ba607-c2f7-41e1-aa84-5145f48daab7
7250
7251 > <source_uuid> (117)
7252 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7253
7254 > <EmbedRMS> (117)
7255 0.09829885941811226
7256
7257 > <SourceMolNum> (117)
7258 59
7259
7260 > <ConformerNum> (117)
7261 1
7262
7263 $$$$
7264
7265 RDKit 3D
7266
7267 20 22 0 0 0 0 0 0 0 0999 V2000
7268 2.0619 1.5346 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
7269 2.5369 0.3644 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
7270 1.6539 -0.7527 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0
7271 0.2539 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
7272 -0.1948 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
7273 -1.5110 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
7274 -2.4173 0.0936 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
7275 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
7276 -2.0248 -0.7222 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
7277 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
7278 4.0014 0.1676 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
7279 4.8375 1.2088 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
7280 6.2346 1.0493 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
7281 6.7676 -0.1537 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0
7282 8.0630 -0.5130 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0
7283 8.0103 -1.7631 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
7284 6.7516 -2.1795 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0
7285 5.9794 -1.1518 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
7286 4.5927 -1.0378 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
7287 3.8555 -2.0425 -0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0
7288 1 2 2 0
7289 2 3 1 0
7290 3 4 1 0
7291 4 5 2 0
7292 5 6 1 0
7293 6 7 2 0
7294 7 8 1 0
7295 7 9 1 0
7296 9 10 2 0
7297 2 11 1 0
7298 11 12 2 0
7299 12 13 1 0
7300 13 14 2 0
7301 14 15 1 0
7302 15 16 2 0
7303 16 17 1 0
7304 17 18 1 0
7305 18 19 2 0
7306 19 20 1 0
7307 10 4 1 0
7308 19 11 1 0
7309 18 14 1 0
7310 M END
7311 > <reactant_uuid> (118)
7312 196ba607-c2f7-41e1-aa84-5145f48daab7
7313
7314 > <source_uuid> (118)
7315 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7316
7317 > <EmbedRMS> (118)
7318 0.09829885941811226
7319
7320 > <SourceMolNum> (118)
7321 59
7322
7323 > <ConformerNum> (118)
7324 2
7325
7326 $$$$
7327
7328 RDKit 3D
7329
7330 22 23 0 0 0 0 0 0 0 0999 V2000
7331 8.2511 -0.2131 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
7332 6.8183 -0.1048 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
7333 6.2098 0.9281 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
7334 6.9643 1.8065 -0.8647 F 0 0 0 0 0 0 0 0 0 0 0 0
7335 4.8230 1.0687 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
7336 4.0065 0.1785 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
7337 2.5388 0.3592 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
7338 2.0625 1.5287 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
7339 1.6519 -0.7605 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0
7340 0.2526 -0.6237 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
7341 -0.1967 -0.0587 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
7342 -1.5128 0.3815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
7343 -2.4182 0.0941 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
7344 -3.6842 0.6689 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
7345 -2.0244 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
7346 -0.6760 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
7347 4.6072 -0.8474 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
7348 6.0086 -1.0083 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
7349 6.6236 -2.1291 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
7350 7.3503 -2.9645 1.3007 F 0 0 0 0 0 0 0 0 0 0 0 0
7351 5.6625 -2.8937 2.7694 F 0 0 0 0 0 0 0 0 0 0 0 0
7352 7.4592 -1.5974 3.0957 F 0 0 0 0 0 0 0 0 0 0 0 0
7353 1 2 1 0
7354 2 3 2 0
7355 3 4 1 0
7356 3 5 1 0
7357 5 6 2 0
7358 6 7 1 0
7359 7 8 2 0
7360 7 9 1 0
7361 9 10 1 0
7362 10 11 2 0
7363 11 12 1 0
7364 12 13 2 0
7365 13 14 1 0
7366 13 15 1 0
7367 15 16 2 0
7368 6 17 1 0
7369 17 18 2 0
7370 18 19 1 0
7371 19 20 1 0
7372 19 21 1 0
7373 19 22 1 0
7374 18 2 1 0
7375 16 10 1 0
7376 M END
7377 > <reactant_uuid> (119)
7378 4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5
7379
7380 > <source_uuid> (119)
7381 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7382
7383 > <EmbedRMS> (119)
7384 0.10245715094442462
7385
7386 > <SourceMolNum> (119)
7387 60
7388
7389 > <ConformerNum> (119)
7390 1
7391
7392 $$$$
7393
7394 RDKit 3D
7395
7396 22 23 0 0 0 0 0 0 0 0999 V2000
7397 8.2511 -0.2131 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0
7398 6.8183 -0.1048 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
7399 6.2098 0.9281 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
7400 6.9643 1.8065 -0.8647 F 0 0 0 0 0 0 0 0 0 0 0 0
7401 4.8230 1.0687 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
7402 4.0065 0.1785 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
7403 2.5388 0.3592 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
7404 2.0625 1.5287 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
7405 1.6519 -0.7605 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0
7406 0.2526 -0.6237 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
7407 -0.1967 -0.0587 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
7408 -1.5128 0.3815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
7409 -2.4182 0.0941 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
7410 -3.6842 0.6689 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
7411 -2.0244 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
7412 -0.6760 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
7413 4.6072 -0.8474 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
7414 6.0086 -1.0083 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
7415 6.6236 -2.1291 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
7416 7.3503 -2.9645 1.3007 F 0 0 0 0 0 0 0 0 0 0 0 0
7417 5.6625 -2.8937 2.7694 F 0 0 0 0 0 0 0 0 0 0 0 0
7418 7.4592 -1.5974 3.0957 F 0 0 0 0 0 0 0 0 0 0 0 0
7419 1 2 1 0
7420 2 3 2 0
7421 3 4 1 0
7422 3 5 1 0
7423 5 6 2 0
7424 6 7 1 0
7425 7 8 2 0
7426 7 9 1 0
7427 9 10 1 0
7428 10 11 2 0
7429 11 12 1 0
7430 12 13 2 0
7431 13 14 1 0
7432 13 15 1 0
7433 15 16 2 0
7434 6 17 1 0
7435 17 18 2 0
7436 18 19 1 0
7437 19 20 1 0
7438 19 21 1 0
7439 19 22 1 0
7440 18 2 1 0
7441 16 10 1 0
7442 M END
7443 > <reactant_uuid> (120)
7444 4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5
7445
7446 > <source_uuid> (120)
7447 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7448
7449 > <EmbedRMS> (120)
7450 0.10245715094442462
7451
7452 > <SourceMolNum> (120)
7453 60
7454
7455 > <ConformerNum> (120)
7456 2
7457
7458 $$$$
7459
7460 RDKit 3D
7461
7462 22 23 0 0 0 0 0 0 0 0999 V2000
7463 7.0834 2.1685 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
7464 6.2398 1.0664 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
7465 4.8502 1.2364 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
7466 4.0037 0.1680 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
7467 2.5372 0.3645 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
7468 2.0602 1.5340 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
7469 1.6536 -0.7535 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
7470 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
7471 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
7472 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
7473 -2.4174 0.0937 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
7474 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
7475 -2.0249 -0.7221 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
7476 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
7477 4.5720 -1.0766 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
7478 5.9659 -1.2657 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
7479 6.5846 -2.5972 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
7480 7.3288 -2.4609 -1.2680 F 0 0 0 0 0 0 0 0 0 0 0 0
7481 5.6241 -3.5729 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0
7482 7.4155 -3.0140 0.9141 F 0 0 0 0 0 0 0 0 0 0 0 0
7483 6.7956 -0.1834 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
7484 8.1445 -0.3439 0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0
7485 1 2 1 0
7486 2 3 2 0
7487 3 4 1 0
7488 4 5 1 0
7489 5 6 2 0
7490 5 7 1 0
7491 7 8 1 0
7492 8 9 2 0
7493 9 10 1 0
7494 10 11 2 0
7495 11 12 1 0
7496 11 13 1 0
7497 13 14 2 0
7498 4 15 2 0
7499 15 16 1 0
7500 16 17 1 0
7501 17 18 1 0
7502 17 19 1 0
7503 17 20 1 0
7504 16 21 2 0
7505 21 22 1 0
7506 21 2 1 0
7507 14 8 1 0
7508 M END
7509 > <reactant_uuid> (121)
7510 019b6c35-ce6d-478a-8073-d4dc67676e8f
7511
7512 > <source_uuid> (121)
7513 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7514
7515 > <EmbedRMS> (121)
7516 0.09902231348073433
7517
7518 > <SourceMolNum> (121)
7519 61
7520
7521 > <ConformerNum> (121)
7522 1
7523
7524 $$$$
7525
7526 RDKit 3D
7527
7528 22 23 0 0 0 0 0 0 0 0999 V2000
7529 7.0834 2.1685 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0
7530 6.2398 1.0664 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
7531 4.8502 1.2364 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
7532 4.0037 0.1680 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
7533 2.5372 0.3645 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
7534 2.0602 1.5340 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
7535 1.6536 -0.7535 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
7536 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
7537 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
7538 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
7539 -2.4174 0.0937 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
7540 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
7541 -2.0249 -0.7221 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
7542 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
7543 4.5720 -1.0766 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
7544 5.9659 -1.2657 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
7545 6.5846 -2.5972 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
7546 7.3288 -2.4609 -1.2680 F 0 0 0 0 0 0 0 0 0 0 0 0
7547 5.6241 -3.5729 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0
7548 7.4155 -3.0140 0.9141 F 0 0 0 0 0 0 0 0 0 0 0 0
7549 6.7956 -0.1834 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
7550 8.1445 -0.3439 0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0
7551 1 2 1 0
7552 2 3 2 0
7553 3 4 1 0
7554 4 5 1 0
7555 5 6 2 0
7556 5 7 1 0
7557 7 8 1 0
7558 8 9 2 0
7559 9 10 1 0
7560 10 11 2 0
7561 11 12 1 0
7562 11 13 1 0
7563 13 14 2 0
7564 4 15 2 0
7565 15 16 1 0
7566 16 17 1 0
7567 17 18 1 0
7568 17 19 1 0
7569 17 20 1 0
7570 16 21 2 0
7571 21 22 1 0
7572 21 2 1 0
7573 14 8 1 0
7574 M END
7575 > <reactant_uuid> (122)
7576 019b6c35-ce6d-478a-8073-d4dc67676e8f
7577
7578 > <source_uuid> (122)
7579 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7580
7581 > <EmbedRMS> (122)
7582 0.09902231348073433
7583
7584 > <SourceMolNum> (122)
7585 61
7586
7587 > <ConformerNum> (122)
7588 2
7589
7590 $$$$
7591
7592 RDKit 3D
7593
7594 22 23 0 0 0 0 0 0 0 0999 V2000
7595 6.5556 -2.4066 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
7596 5.9930 -1.1892 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
7597 6.8122 -0.1698 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
7598 8.3182 -0.3236 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
7599 8.6317 -1.4400 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0
7600 8.8439 -0.4637 -0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0
7601 8.9175 0.7747 1.3280 F 0 0 0 0 0 0 0 0 0 0 0 0
7602 6.2037 1.0091 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
7603 4.8214 1.1755 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
7604 4.0021 0.1672 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
7605 2.5367 0.3646 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
7606 2.0617 1.5348 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
7607 1.6538 -0.7525 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
7608 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
7609 -0.1950 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
7610 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
7611 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
7612 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
7613 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
7614 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
7615 4.5971 -1.0092 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
7616 3.8265 -1.9686 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0
7617 1 2 1 0
7618 2 3 2 0
7619 3 4 1 0
7620 4 5 1 0
7621 4 6 1 0
7622 4 7 1 0
7623 3 8 1 0
7624 8 9 2 0
7625 9 10 1 0
7626 10 11 1 0
7627 11 12 2 0
7628 11 13 1 0
7629 13 14 1 0
7630 14 15 2 0
7631 15 16 1 0
7632 16 17 2 0
7633 17 18 1 0
7634 17 19 1 0
7635 19 20 2 0
7636 10 21 2 0
7637 21 22 1 0
7638 21 2 1 0
7639 20 14 1 0
7640 M END
7641 > <reactant_uuid> (123)
7642 4b1a9a3c-f701-45e4-9b3f-aae434e0a374
7643
7644 > <source_uuid> (123)
7645 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7646
7647 > <EmbedRMS> (123)
7648 0.09816736556076248
7649
7650 > <SourceMolNum> (123)
7651 62
7652
7653 > <ConformerNum> (123)
7654 1
7655
7656 $$$$
7657
7658 RDKit 3D
7659
7660 22 23 0 0 0 0 0 0 0 0999 V2000
7661 6.5556 -2.4066 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
7662 5.9930 -1.1892 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
7663 6.8122 -0.1698 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
7664 8.3182 -0.3236 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
7665 8.6317 -1.4400 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0
7666 8.8439 -0.4637 -0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0
7667 8.9175 0.7747 1.3280 F 0 0 0 0 0 0 0 0 0 0 0 0
7668 6.2037 1.0091 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
7669 4.8214 1.1755 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
7670 4.0021 0.1672 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
7671 2.5367 0.3646 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
7672 2.0617 1.5348 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
7673 1.6538 -0.7525 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
7674 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
7675 -0.1950 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
7676 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
7677 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
7678 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
7679 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
7680 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
7681 4.5971 -1.0092 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
7682 3.8265 -1.9686 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0
7683 1 2 1 0
7684 2 3 2 0
7685 3 4 1 0
7686 4 5 1 0
7687 4 6 1 0
7688 4 7 1 0
7689 3 8 1 0
7690 8 9 2 0
7691 9 10 1 0
7692 10 11 1 0
7693 11 12 2 0
7694 11 13 1 0
7695 13 14 1 0
7696 14 15 2 0
7697 15 16 1 0
7698 16 17 2 0
7699 17 18 1 0
7700 17 19 1 0
7701 19 20 2 0
7702 10 21 2 0
7703 21 22 1 0
7704 21 2 1 0
7705 20 14 1 0
7706 M END
7707 > <reactant_uuid> (124)
7708 4b1a9a3c-f701-45e4-9b3f-aae434e0a374
7709
7710 > <source_uuid> (124)
7711 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7712
7713 > <EmbedRMS> (124)
7714 0.09816736556076248
7715
7716 > <SourceMolNum> (124)
7717 62
7718
7719 > <ConformerNum> (124)
7720 2
7721
7722 $$$$
7723
7724 RDKit 3D
7725
7726 22 23 0 0 0 0 0 0 0 0999 V2000
7727 8.1897 -0.4747 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0
7728 6.7791 -0.2638 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
7729 5.8912 -1.1015 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
7730 4.5186 -0.8884 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
7731 3.9990 0.1589 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
7732 2.5354 0.3696 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
7733 2.0593 1.5378 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
7734 1.6555 -0.7522 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
7735 0.2548 -0.6261 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
7736 -0.1954 -0.0604 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
7737 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
7738 -2.4169 0.0933 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
7739 -3.6829 0.6684 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
7740 -2.0229 -0.7224 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
7741 -0.6743 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
7742 4.8874 0.9800 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
7743 4.3698 2.0727 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
7744 3.2514 1.6373 2.9042 F 0 0 0 0 0 0 0 0 0 0 0 0
7745 4.0445 3.1905 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0
7746 5.3100 2.4358 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0
7747 6.2822 0.7786 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
7748 7.1685 1.5966 1.7718 F 0 0 0 0 0 0 0 0 0 0 0 0
7749 1 2 1 0
7750 2 3 2 0
7751 3 4 1 0
7752 4 5 2 0
7753 5 6 1 0
7754 6 7 2 0
7755 6 8 1 0
7756 8 9 1 0
7757 9 10 2 0
7758 10 11 1 0
7759 11 12 2 0
7760 12 13 1 0
7761 12 14 1 0
7762 14 15 2 0
7763 5 16 1 0
7764 16 17 1 0
7765 17 18 1 0
7766 17 19 1 0
7767 17 20 1 0
7768 16 21 2 0
7769 21 22 1 0
7770 21 2 1 0
7771 15 9 1 0
7772 M END
7773 > <reactant_uuid> (125)
7774 9642a632-7d42-4e7e-9e1e-55575048fc5c
7775
7776 > <source_uuid> (125)
7777 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7778
7779 > <EmbedRMS> (125)
7780 0.10074882041839807
7781
7782 > <SourceMolNum> (125)
7783 63
7784
7785 > <ConformerNum> (125)
7786 1
7787
7788 $$$$
7789
7790 RDKit 3D
7791
7792 22 23 0 0 0 0 0 0 0 0999 V2000
7793 8.1897 -0.4747 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0
7794 6.7791 -0.2638 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
7795 5.8912 -1.1015 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
7796 4.5186 -0.8884 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
7797 3.9990 0.1589 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
7798 2.5354 0.3696 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
7799 2.0593 1.5378 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0
7800 1.6555 -0.7522 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
7801 0.2548 -0.6261 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
7802 -0.1954 -0.0604 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
7803 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
7804 -2.4169 0.0933 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
7805 -3.6829 0.6684 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
7806 -2.0229 -0.7224 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
7807 -0.6743 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
7808 4.8874 0.9800 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
7809 4.3698 2.0727 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
7810 3.2514 1.6373 2.9042 F 0 0 0 0 0 0 0 0 0 0 0 0
7811 4.0445 3.1905 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0
7812 5.3100 2.4358 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0
7813 6.2822 0.7786 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
7814 7.1685 1.5966 1.7718 F 0 0 0 0 0 0 0 0 0 0 0 0
7815 1 2 1 0
7816 2 3 2 0
7817 3 4 1 0
7818 4 5 2 0
7819 5 6 1 0
7820 6 7 2 0
7821 6 8 1 0
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7824 10 11 1 0
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7826 12 13 1 0
7827 12 14 1 0
7828 14 15 2 0
7829 5 16 1 0
7830 16 17 1 0
7831 17 18 1 0
7832 17 19 1 0
7833 17 20 1 0
7834 16 21 2 0
7835 21 22 1 0
7836 21 2 1 0
7837 15 9 1 0
7838 M END
7839 > <reactant_uuid> (126)
7840 9642a632-7d42-4e7e-9e1e-55575048fc5c
7841
7842 > <source_uuid> (126)
7843 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7844
7845 > <EmbedRMS> (126)
7846 0.10074882041839807
7847
7848 > <SourceMolNum> (126)
7849 63
7850
7851 > <ConformerNum> (126)
7852 2
7853
7854 $$$$
7855
7856 RDKit 3D
7857
7858 21 22 0 0 0 0 0 0 0 0999 V2000
7859 9.6035 1.6667 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
7860 8.8356 0.4159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
7861 8.6551 0.1000 -1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
7862 8.2744 -0.4477 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
7863 6.7859 -0.2555 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
7864 5.9133 -1.1105 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
7865 4.5342 -0.9075 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
7866 3.9975 0.1595 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
7867 2.5355 0.3687 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
7868 2.0600 1.5374 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
7869 1.6552 -0.7528 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
7870 0.2548 -0.6264 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
7871 -0.1925 -0.0620 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
7872 -1.5074 0.3802 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
7873 -2.4158 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
7874 -3.6855 0.6623 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
7875 -2.0250 -0.7174 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
7876 -0.6768 -1.0451 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
7877 4.8756 1.0180 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
7878 4.3885 2.0658 2.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
7879 6.2615 0.8105 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
7880 1 2 1 0
7881 2 3 2 0
7882 2 4 1 0
7883 4 5 1 0
7884 5 6 2 0
7885 6 7 1 0
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7890 11 12 1 0
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7892 13 14 1 0
7893 14 15 2 0
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7895 15 17 1 0
7896 17 18 2 0
7897 8 19 1 0
7898 19 20 1 0
7899 19 21 2 0
7900 21 5 1 0
7901 18 12 1 0
7902 M END
7903 > <reactant_uuid> (127)
7904 b4726543-516e-42be-b0ae-bc33d827a6ff
7905
7906 > <source_uuid> (127)
7907 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7908
7909 > <EmbedRMS> (127)
7910 0.10042330705935512
7911
7912 > <SourceMolNum> (127)
7913 64
7914
7915 > <ConformerNum> (127)
7916 1
7917
7918 $$$$
7919
7920 RDKit 3D
7921
7922 21 22 0 0 0 0 0 0 0 0999 V2000
7923 9.6035 1.6667 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
7924 8.8356 0.4159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
7925 8.6551 0.1000 -1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
7926 8.2744 -0.4477 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
7927 6.7859 -0.2555 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
7928 5.9133 -1.1105 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
7929 4.5342 -0.9075 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
7930 3.9975 0.1595 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
7931 2.5355 0.3687 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
7932 2.0600 1.5374 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0
7933 1.6552 -0.7528 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
7934 0.2548 -0.6264 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
7935 -0.1925 -0.0620 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
7936 -1.5074 0.3802 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
7937 -2.4158 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
7938 -3.6855 0.6623 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
7939 -2.0250 -0.7174 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
7940 -0.6768 -1.0451 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
7941 4.8756 1.0180 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
7942 4.3885 2.0658 2.0955 N 0 0 0 0 0 0 0 0 0 0 0 0
7943 6.2615 0.8105 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
7944 1 2 1 0
7945 2 3 2 0
7946 2 4 1 0
7947 4 5 1 0
7948 5 6 2 0
7949 6 7 1 0
7950 7 8 2 0
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7956 13 14 1 0
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7958 15 16 1 0
7959 15 17 1 0
7960 17 18 2 0
7961 8 19 1 0
7962 19 20 1 0
7963 19 21 2 0
7964 21 5 1 0
7965 18 12 1 0
7966 M END
7967 > <reactant_uuid> (128)
7968 b4726543-516e-42be-b0ae-bc33d827a6ff
7969
7970 > <source_uuid> (128)
7971 33509b1f-56f4-4a43-bc9f-5aea174b9dad
7972
7973 > <EmbedRMS> (128)
7974 0.10042330705935512
7975
7976 > <SourceMolNum> (128)
7977 64
7978
7979 > <ConformerNum> (128)
7980 2
7981
7982 $$$$
7983
7984 RDKit 3D
7985
7986 21 22 0 0 0 0 0 0 0 0999 V2000
7987 2.1354 1.7214 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
7988 3.5545 1.2631 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
7989 4.4636 2.0306 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
7990 3.8783 -0.1264 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
7991 4.6374 -0.0810 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
7992 6.0343 -0.2294 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
7993 6.7814 -0.1525 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
7994 6.1494 0.0834 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
7995 4.7591 0.2477 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
7996 4.1453 0.4885 -1.9106 N 0 0 0 0 0 0 0 0 0 0 0 0
7997 3.9912 0.1662 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
7998 2.5340 0.3648 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
7999 2.0679 1.5369 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
8000 1.6554 -0.7561 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
8001 0.2548 -0.6259 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
8002 -0.1969 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
8003 -1.5128 0.3805 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
8004 -2.4169 0.0934 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
8005 -3.6832 0.6678 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
8006 -2.0213 -0.7214 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
8007 -0.6722 -1.0459 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
8008 1 2 1 0
8009 2 3 2 0
8010 2 4 1 0
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8020 12 14 1 0
8021 14 15 1 0
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8023 16 17 1 0
8024 17 18 2 0
8025 18 19 1 0
8026 18 20 1 0
8027 20 21 2 0
8028 11 5 1 0
8029 21 15 1 0
8030 M END
8031 > <reactant_uuid> (129)
8032 05704f4a-ec21-4ee8-807c-e7c909d884e5
8033
8034 > <source_uuid> (129)
8035 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8036
8037 > <EmbedRMS> (129)
8038 0.09994443129774508
8039
8040 > <SourceMolNum> (129)
8041 65
8042
8043 > <ConformerNum> (129)
8044 1
8045
8046 $$$$
8047
8048 RDKit 3D
8049
8050 21 22 0 0 0 0 0 0 0 0999 V2000
8051 2.1354 1.7214 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
8052 3.5545 1.2631 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
8053 4.4636 2.0306 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0
8054 3.8783 -0.1264 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0
8055 4.6374 -0.0810 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
8056 6.0343 -0.2294 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
8057 6.7814 -0.1525 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
8058 6.1494 0.0834 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
8059 4.7591 0.2477 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
8060 4.1453 0.4885 -1.9106 N 0 0 0 0 0 0 0 0 0 0 0 0
8061 3.9912 0.1662 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
8062 2.5340 0.3648 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
8063 2.0679 1.5369 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
8064 1.6554 -0.7561 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
8065 0.2548 -0.6259 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
8066 -0.1969 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
8067 -1.5128 0.3805 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0
8068 -2.4169 0.0934 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
8069 -3.6832 0.6678 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
8070 -2.0213 -0.7214 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
8071 -0.6722 -1.0459 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
8072 1 2 1 0
8073 2 3 2 0
8074 2 4 1 0
8075 4 5 1 0
8076 5 6 2 0
8077 6 7 1 0
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8080 9 10 1 0
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8087 16 17 1 0
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8089 18 19 1 0
8090 18 20 1 0
8091 20 21 2 0
8092 11 5 1 0
8093 21 15 1 0
8094 M END
8095 > <reactant_uuid> (130)
8096 05704f4a-ec21-4ee8-807c-e7c909d884e5
8097
8098 > <source_uuid> (130)
8099 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8100
8101 > <EmbedRMS> (130)
8102 0.09994443129774508
8103
8104 > <SourceMolNum> (130)
8105 65
8106
8107 > <ConformerNum> (130)
8108 2
8109
8110 $$$$
8111
8112 RDKit 3D
8113
8114 21 22 0 0 0 0 0 0 0 0999 V2000
8115 5.4414 -4.0712 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
8116 6.4727 -3.1169 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
8117 7.2961 -3.5146 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
8118 6.5009 -1.6786 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
8119 5.9333 -0.7974 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
8120 6.7803 -0.1782 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
8121 6.2493 0.6155 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
8122 4.8631 0.7950 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
8123 4.3568 1.5750 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0
8124 3.9978 0.1688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
8125 2.5363 0.3631 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
8126 2.0656 1.5344 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
8127 1.6533 -0.7555 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0
8128 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
8129 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
8130 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
8131 -2.4163 0.0956 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
8132 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
8133 -2.0257 -0.7176 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
8134 -0.6776 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
8135 4.5458 -0.6271 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
8136 1 2 1 0
8137 2 3 2 0
8138 2 4 1 0
8139 4 5 1 0
8140 5 6 2 0
8141 6 7 1 0
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8147 11 13 1 0
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8150 15 16 1 0
8151 16 17 2 0
8152 17 18 1 0
8153 17 19 1 0
8154 19 20 2 0
8155 10 21 2 0
8156 21 5 1 0
8157 20 14 1 0
8158 M END
8159 > <reactant_uuid> (131)
8160 9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67
8161
8162 > <source_uuid> (131)
8163 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8164
8165 > <EmbedRMS> (131)
8166 0.09861187014888761
8167
8168 > <SourceMolNum> (131)
8169 66
8170
8171 > <ConformerNum> (131)
8172 1
8173
8174 $$$$
8175
8176 RDKit 3D
8177
8178 21 22 0 0 0 0 0 0 0 0999 V2000
8179 5.4414 -4.0712 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
8180 6.4727 -3.1169 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
8181 7.2961 -3.5146 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
8182 6.5009 -1.6786 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
8183 5.9333 -0.7974 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0
8184 6.7803 -0.1782 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0
8185 6.2493 0.6155 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
8186 4.8631 0.7950 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
8187 4.3568 1.5750 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0
8188 3.9978 0.1688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
8189 2.5363 0.3631 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
8190 2.0656 1.5344 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0
8191 1.6533 -0.7555 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0
8192 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
8193 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
8194 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
8195 -2.4163 0.0956 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
8196 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0
8197 -2.0257 -0.7176 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
8198 -0.6776 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
8199 4.5458 -0.6271 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
8200 1 2 1 0
8201 2 3 2 0
8202 2 4 1 0
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8204 5 6 2 0
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8210 11 12 2 0
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8214 15 16 1 0
8215 16 17 2 0
8216 17 18 1 0
8217 17 19 1 0
8218 19 20 2 0
8219 10 21 2 0
8220 21 5 1 0
8221 20 14 1 0
8222 M END
8223 > <reactant_uuid> (132)
8224 9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67
8225
8226 > <source_uuid> (132)
8227 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8228
8229 > <EmbedRMS> (132)
8230 0.09861187014888761
8231
8232 > <SourceMolNum> (132)
8233 66
8234
8235 > <ConformerNum> (132)
8236 2
8237
8238 $$$$
8239
8240 RDKit 3D
8241
8242 19 20 0 0 0 0 0 0 0 0999 V2000
8243 2.0667 1.5353 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
8244 2.5356 0.3636 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
8245 1.6537 -0.7558 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0
8246 0.2540 -0.6257 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
8247 -0.1931 -0.0612 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
8248 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
8249 -2.4162 0.0956 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
8250 -3.6860 0.6621 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
8251 -2.0252 -0.7175 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
8252 -0.6770 -1.0450 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
8253 3.9954 0.1680 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
8254 4.5870 -0.4857 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
8255 3.7992 -0.9320 2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
8256 5.9756 -0.6699 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
8257 6.7790 -0.1970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
8258 6.2042 0.4635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
8259 7.0004 0.9155 -1.4423 F 0 0 0 0 0 0 0 0 0 0 0 0
8260 4.8164 0.6518 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
8261 4.0735 1.5292 -2.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0
8262 1 2 2 0
8263 2 3 1 0
8264 3 4 1 0
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8273 12 13 1 0
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8275 14 15 2 0
8276 15 16 1 0
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8278 16 18 2 0
8279 18 19 1 0
8280 10 4 1 0
8281 18 11 1 0
8282 M END
8283 > <reactant_uuid> (133)
8284 b015ea5c-ea0e-40cd-bfec-427b6d6defcc
8285
8286 > <source_uuid> (133)
8287 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8288
8289 > <EmbedRMS> (133)
8290 0.09943813996435222
8291
8292 > <SourceMolNum> (133)
8293 67
8294
8295 > <ConformerNum> (133)
8296 1
8297
8298 $$$$
8299
8300 RDKit 3D
8301
8302 19 20 0 0 0 0 0 0 0 0999 V2000
8303 2.0667 1.5353 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
8304 2.5356 0.3636 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
8305 1.6537 -0.7558 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0
8306 0.2540 -0.6257 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
8307 -0.1931 -0.0612 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
8308 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
8309 -2.4162 0.0956 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
8310 -3.6860 0.6621 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
8311 -2.0252 -0.7175 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
8312 -0.6770 -1.0450 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
8313 3.9954 0.1680 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
8314 4.5870 -0.4857 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
8315 3.7992 -0.9320 2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0
8316 5.9756 -0.6699 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
8317 6.7790 -0.1970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
8318 6.2042 0.4635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
8319 7.0004 0.9155 -1.4423 F 0 0 0 0 0 0 0 0 0 0 0 0
8320 4.8164 0.6518 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
8321 4.0735 1.5292 -2.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0
8322 1 2 2 0
8323 2 3 1 0
8324 3 4 1 0
8325 4 5 2 0
8326 5 6 1 0
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8330 9 10 2 0
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8332 11 12 2 0
8333 12 13 1 0
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8336 15 16 1 0
8337 16 17 1 0
8338 16 18 2 0
8339 18 19 1 0
8340 10 4 1 0
8341 18 11 1 0
8342 M END
8343 > <reactant_uuid> (134)
8344 b015ea5c-ea0e-40cd-bfec-427b6d6defcc
8345
8346 > <source_uuid> (134)
8347 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8348
8349 > <EmbedRMS> (134)
8350 0.09943813996435222
8351
8352 > <SourceMolNum> (134)
8353 67
8354
8355 > <ConformerNum> (134)
8356 2
8357
8358 $$$$
8359
8360 RDKit 3D
8361
8362 19 20 0 0 0 0 0 0 0 0999 V2000
8363 2.0618 1.5348 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
8364 2.5368 0.3645 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
8365 1.6538 -0.7525 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
8366 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
8367 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
8368 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
8369 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
8370 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
8371 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
8372 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
8373 4.0019 0.1674 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
8374 4.8255 1.1825 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
8375 6.2096 1.0125 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
8376 6.7997 -0.1662 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
8377 8.1872 -0.2919 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
8378 5.9888 -1.1870 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
8379 6.7456 -2.8178 -0.5630 Br 0 0 0 0 0 0 0 0 0 0 0 0
8380 4.5968 -1.0163 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
8381 3.8352 -1.9893 -0.5116 F 0 0 0 0 0 0 0 0 0 0 0 0
8382 1 2 2 0
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8395 14 15 1 0
8396 14 16 1 0
8397 16 17 1 0
8398 16 18 2 0
8399 18 19 1 0
8400 10 4 1 0
8401 18 11 1 0
8402 M END
8403 > <reactant_uuid> (135)
8404 0b6e5925-b152-4b5b-9478-f77f849b02f4
8405
8406 > <source_uuid> (135)
8407 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8408
8409 > <EmbedRMS> (135)
8410 0.0982022900238365
8411
8412 > <SourceMolNum> (135)
8413 68
8414
8415 > <ConformerNum> (135)
8416 1
8417
8418 $$$$
8419
8420 RDKit 3D
8421
8422 19 20 0 0 0 0 0 0 0 0999 V2000
8423 2.0618 1.5348 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
8424 2.5368 0.3645 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
8425 1.6538 -0.7525 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
8426 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
8427 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
8428 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
8429 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
8430 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
8431 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
8432 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
8433 4.0019 0.1674 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
8434 4.8255 1.1825 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
8435 6.2096 1.0125 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
8436 6.7997 -0.1662 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
8437 8.1872 -0.2919 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0
8438 5.9888 -1.1870 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
8439 6.7456 -2.8178 -0.5630 Br 0 0 0 0 0 0 0 0 0 0 0 0
8440 4.5968 -1.0163 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
8441 3.8352 -1.9893 -0.5116 F 0 0 0 0 0 0 0 0 0 0 0 0
8442 1 2 2 0
8443 2 3 1 0
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8456 14 16 1 0
8457 16 17 1 0
8458 16 18 2 0
8459 18 19 1 0
8460 10 4 1 0
8461 18 11 1 0
8462 M END
8463 > <reactant_uuid> (136)
8464 0b6e5925-b152-4b5b-9478-f77f849b02f4
8465
8466 > <source_uuid> (136)
8467 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8468
8469 > <EmbedRMS> (136)
8470 0.0982022900238365
8471
8472 > <SourceMolNum> (136)
8473 68
8474
8475 > <ConformerNum> (136)
8476 2
8477
8478 $$$$
8479
8480 RDKit 3D
8481
8482 19 20 0 0 0 0 0 0 0 0999 V2000
8483 2.0623 1.5352 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
8484 2.5365 0.3646 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
8485 1.6537 -0.7521 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0
8486 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
8487 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
8488 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
8489 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
8490 -3.6831 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
8491 -2.0247 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
8492 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
8493 4.0018 0.1669 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
8494 4.8091 1.1541 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
8495 6.1920 0.9900 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
8496 6.7910 -0.1563 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
8497 8.1375 -0.3001 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0
8498 6.0095 -1.1461 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
8499 6.8909 -2.6947 -0.6450 Br 0 0 0 0 0 0 0 0 0 0 0 0
8500 4.6091 -0.9847 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
8501 3.8157 -1.9381 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
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8515 14 15 1 0
8516 14 16 1 0
8517 16 17 1 0
8518 16 18 2 0
8519 18 19 1 0
8520 10 4 1 0
8521 18 11 1 0
8522 M END
8523 > <reactant_uuid> (137)
8524 78c43da5-eae6-4ce0-8f69-39a3185c1486
8525
8526 > <source_uuid> (137)
8527 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8528
8529 > <EmbedRMS> (137)
8530 0.09788942500547246
8531
8532 > <SourceMolNum> (137)
8533 69
8534
8535 > <ConformerNum> (137)
8536 1
8537
8538 $$$$
8539
8540 RDKit 3D
8541
8542 19 20 0 0 0 0 0 0 0 0999 V2000
8543 2.0623 1.5352 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
8544 2.5365 0.3646 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
8545 1.6537 -0.7521 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0
8546 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
8547 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
8548 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
8549 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
8550 -3.6831 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0
8551 -2.0247 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
8552 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
8553 4.0018 0.1669 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
8554 4.8091 1.1541 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
8555 6.1920 0.9900 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
8556 6.7910 -0.1563 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
8557 8.1375 -0.3001 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0
8558 6.0095 -1.1461 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
8559 6.8909 -2.6947 -0.6450 Br 0 0 0 0 0 0 0 0 0 0 0 0
8560 4.6091 -0.9847 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
8561 3.8157 -1.9381 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0
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8579 18 19 1 0
8580 10 4 1 0
8581 18 11 1 0
8582 M END
8583 > <reactant_uuid> (138)
8584 78c43da5-eae6-4ce0-8f69-39a3185c1486
8585
8586 > <source_uuid> (138)
8587 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8588
8589 > <EmbedRMS> (138)
8590 0.09788942500547246
8591
8592 > <SourceMolNum> (138)
8593 69
8594
8595 > <ConformerNum> (138)
8596 2
8597
8598 $$$$
8599
8600 RDKit 3D
8601
8602 21 23 0 0 0 0 0 0 0 0999 V2000
8603 2.0606 1.5339 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
8604 2.5372 0.3643 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
8605 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
8606 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
8607 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
8608 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
8609 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
8610 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
8611 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
8612 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
8613 4.0029 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
8614 4.5757 -1.0968 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
8615 5.9754 -1.2877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
8616 6.5782 -2.6356 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
8617 6.6353 -3.3953 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0
8618 6.7665 -0.1924 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
8619 8.1073 -0.1395 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0
8620 8.3329 1.1500 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
8621 7.2008 1.8840 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0
8622 6.2230 1.0221 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
8623 4.8513 1.2516 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
8624 1 2 2 0
8625 2 3 1 0
8626 3 4 1 0
8627 4 5 2 0
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8643 20 21 2 0
8644 10 4 1 0
8645 21 11 1 0
8646 20 16 1 0
8647 M END
8648 > <reactant_uuid> (139)
8649 e8e507bf-37f3-4802-a3b7-f9c04f3294b9
8650
8651 > <source_uuid> (139)
8652 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8653
8654 > <EmbedRMS> (139)
8655 0.09902659388136201
8656
8657 > <SourceMolNum> (139)
8658 70
8659
8660 > <ConformerNum> (139)
8661 1
8662
8663 $$$$
8664
8665 RDKit 3D
8666
8667 21 23 0 0 0 0 0 0 0 0999 V2000
8668 2.0606 1.5339 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
8669 2.5372 0.3643 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
8670 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
8671 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
8672 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
8673 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
8674 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
8675 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
8676 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
8677 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
8678 4.0029 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
8679 4.5757 -1.0968 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
8680 5.9754 -1.2877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
8681 6.5782 -2.6356 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
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8683 6.7665 -0.1924 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
8684 8.1073 -0.1395 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0
8685 8.3329 1.1500 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
8686 7.2008 1.8840 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0
8687 6.2230 1.0221 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0
8688 4.8513 1.2516 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
8689 1 2 2 0
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8710 21 11 1 0
8711 20 16 1 0
8712 M END
8713 > <reactant_uuid> (140)
8714 e8e507bf-37f3-4802-a3b7-f9c04f3294b9
8715
8716 > <source_uuid> (140)
8717 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8718
8719 > <EmbedRMS> (140)
8720 0.09902659388136201
8721
8722 > <SourceMolNum> (140)
8723 70
8724
8725 > <ConformerNum> (140)
8726 2
8727
8728 $$$$
8729
8730 RDKit 3D
8731
8732 20 22 0 0 0 0 0 0 0 0999 V2000
8733 2.0604 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
8734 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
8735 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
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8739 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
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8743 4.0031 0.1685 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
8744 4.8604 1.2612 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
8745 6.2582 1.0950 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
8746 7.3344 2.4712 1.2704 S 0 0 0 0 0 0 0 0 0 0 0 0
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8748 8.0415 -0.5774 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0
8749 7.9613 -1.8871 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
8750 6.6871 -2.3243 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
8751 5.9554 -1.2218 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
8752 4.5698 -1.0965 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
8753 1 2 2 0
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8770 18 19 1 0
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8774 19 15 1 0
8775 M END
8776 > <reactant_uuid> (141)
8777 2d0a1c54-9f3e-493f-9a2a-f55c83bfa825
8778
8779 > <source_uuid> (141)
8780 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8781
8782 > <EmbedRMS> (141)
8783 0.0991355831309629
8784
8785 > <SourceMolNum> (141)
8786 71
8787
8788 > <ConformerNum> (141)
8789 1
8790
8791 $$$$
8792
8793 RDKit 3D
8794
8795 20 22 0 0 0 0 0 0 0 0999 V2000
8796 2.0604 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
8797 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
8798 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0
8799 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
8800 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
8801 -1.5109 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
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8803 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
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8806 4.0031 0.1685 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
8807 4.8604 1.2612 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0
8808 6.2582 1.0950 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
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8810 6.7653 -0.1716 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0
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8814 5.9554 -1.2218 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
8815 4.5698 -1.0965 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
8816 1 2 2 0
8817 2 3 1 0
8818 3 4 1 0
8819 4 5 2 0
8820 5 6 1 0
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8822 7 8 1 0
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8825 2 11 1 0
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8827 12 13 1 0
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8830 15 16 1 0
8831 16 17 1 0
8832 17 18 2 0
8833 18 19 1 0
8834 19 20 2 0
8835 10 4 1 0
8836 20 11 1 0
8837 19 15 1 0
8838 M END
8839 > <reactant_uuid> (142)
8840 2d0a1c54-9f3e-493f-9a2a-f55c83bfa825
8841
8842 > <source_uuid> (142)
8843 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8844
8845 > <EmbedRMS> (142)
8846 0.0991355831309629
8847
8848 > <SourceMolNum> (142)
8849 71
8850
8851 > <ConformerNum> (142)
8852 2
8853
8854 $$$$
8855
8856 RDKit 3D
8857
8858 20 22 0 0 0 0 0 0 0 0999 V2000
8859 2.0615 1.5351 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
8860 2.5363 0.3651 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
8861 1.6537 -0.7520 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0
8862 0.2539 -0.6267 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
8863 -0.1922 -0.0626 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
8864 -1.5070 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
8865 -2.4162 0.0957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
8866 -3.6857 0.6628 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
8867 -2.0265 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
8868 -0.6789 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
8869 4.0012 0.1651 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
8870 4.6178 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8871 3.8472 -1.9806 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
8872 6.0245 -1.1594 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
8873 6.8314 -0.1703 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
8874 6.2001 0.9633 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
8875 6.7558 2.0228 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
8876 5.7039 2.8209 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
8877 4.5084 2.3056 1.6661 N 0 0 0 0 0 0 0 0 0 0 0 0
8878 4.8485 1.1322 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
8879 1 2 2 0
8880 2 3 1 0
8881 3 4 1 0
8882 4 5 2 0
8883 5 6 1 0
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8895 17 18 1 0
8896 18 19 2 0
8897 19 20 1 0
8898 10 4 1 0
8899 20 11 1 0
8900 20 16 2 0
8901 M END
8902 > <reactant_uuid> (143)
8903 63dae275-6c1b-4402-8beb-8b597b89e012
8904
8905 > <source_uuid> (143)
8906 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8907
8908 > <EmbedRMS> (143)
8909 0.09772439060991783
8910
8911 > <SourceMolNum> (143)
8912 72
8913
8914 > <ConformerNum> (143)
8915 1
8916
8917 $$$$
8918
8919 RDKit 3D
8920
8921 20 22 0 0 0 0 0 0 0 0999 V2000
8922 2.0615 1.5351 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
8923 2.5363 0.3651 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
8924 1.6537 -0.7520 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0
8925 0.2539 -0.6267 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
8926 -0.1922 -0.0626 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
8927 -1.5070 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
8928 -2.4162 0.0957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
8929 -3.6857 0.6628 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
8930 -2.0265 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
8931 -0.6789 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
8932 4.0012 0.1651 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
8933 4.6178 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8934 3.8472 -1.9806 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
8935 6.0245 -1.1594 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
8936 6.8314 -0.1703 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
8937 6.2001 0.9633 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
8938 6.7558 2.0228 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0
8939 5.7039 2.8209 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
8940 4.5084 2.3056 1.6661 N 0 0 0 0 0 0 0 0 0 0 0 0
8941 4.8485 1.1322 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
8942 1 2 2 0
8943 2 3 1 0
8944 3 4 1 0
8945 4 5 2 0
8946 5 6 1 0
8947 6 7 2 0
8948 7 8 1 0
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8951 2 11 1 0
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8954 12 14 1 0
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8959 18 19 2 0
8960 19 20 1 0
8961 10 4 1 0
8962 20 11 1 0
8963 20 16 2 0
8964 M END
8965 > <reactant_uuid> (144)
8966 63dae275-6c1b-4402-8beb-8b597b89e012
8967
8968 > <source_uuid> (144)
8969 33509b1f-56f4-4a43-bc9f-5aea174b9dad
8970
8971 > <EmbedRMS> (144)
8972 0.09772439060991783
8973
8974 > <SourceMolNum> (144)
8975 72
8976
8977 > <ConformerNum> (144)
8978 2
8979
8980 $$$$
8981
8982 RDKit 3D
8983
8984 21 23 0 0 0 0 0 0 0 0999 V2000
8985 9.4800 0.4890 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
8986 8.2138 0.3356 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
8987 7.0515 0.7588 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0
8988 6.1414 0.4176 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
8989 4.7655 0.6172 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
8990 3.9924 0.1684 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
8991 2.5361 0.3635 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
8992 2.0686 1.5353 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
8993 1.6540 -0.7569 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0
8994 0.2541 -0.6252 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
8995 -0.1938 -0.0611 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
8996 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
8997 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
8998 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
8999 -2.0245 -0.7173 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
9000 -0.6759 -1.0444 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
9001 4.6342 -0.4408 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
9002 3.6666 -0.9512 3.2405 Br 0 0 0 0 0 0 0 0 0 0 0 0
9003 6.0316 -0.6225 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
9004 6.7461 -0.1817 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
9005 8.0658 -0.2417 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
9006 1 2 1 0
9007 2 3 2 0
9008 3 4 1 0
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9010 5 6 1 0
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9020 15 16 2 0
9021 6 17 2 0
9022 17 18 1 0
9023 17 19 1 0
9024 19 20 2 0
9025 20 21 1 0
9026 21 2 1 0
9027 20 4 1 0
9028 16 10 1 0
9029 M END
9030 > <reactant_uuid> (145)
9031 700c1cfd-2735-42e8-bc6e-b2eac447290c
9032
9033 > <source_uuid> (145)
9034 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9035
9036 > <EmbedRMS> (145)
9037 0.10085118763310628
9038
9039 > <SourceMolNum> (145)
9040 73
9041
9042 > <ConformerNum> (145)
9043 1
9044
9045 $$$$
9046
9047 RDKit 3D
9048
9049 21 23 0 0 0 0 0 0 0 0999 V2000
9050 9.4800 0.4890 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0
9051 8.2138 0.3356 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
9052 7.0515 0.7588 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0
9053 6.1414 0.4176 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
9054 4.7655 0.6172 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
9055 3.9924 0.1684 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
9056 2.5361 0.3635 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
9057 2.0686 1.5353 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
9058 1.6540 -0.7569 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0
9059 0.2541 -0.6252 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
9060 -0.1938 -0.0611 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
9061 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
9062 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
9063 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0
9064 -2.0245 -0.7173 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
9065 -0.6759 -1.0444 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
9066 4.6342 -0.4408 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
9067 3.6666 -0.9512 3.2405 Br 0 0 0 0 0 0 0 0 0 0 0 0
9068 6.0316 -0.6225 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
9069 6.7461 -0.1817 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
9070 8.0658 -0.2417 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0
9071 1 2 1 0
9072 2 3 2 0
9073 3 4 1 0
9074 4 5 2 0
9075 5 6 1 0
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9086 6 17 2 0
9087 17 18 1 0
9088 17 19 1 0
9089 19 20 2 0
9090 20 21 1 0
9091 21 2 1 0
9092 20 4 1 0
9093 16 10 1 0
9094 M END
9095 > <reactant_uuid> (146)
9096 700c1cfd-2735-42e8-bc6e-b2eac447290c
9097
9098 > <source_uuid> (146)
9099 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9100
9101 > <EmbedRMS> (146)
9102 0.10085118763310628
9103
9104 > <SourceMolNum> (146)
9105 73
9106
9107 > <ConformerNum> (146)
9108 2
9109
9110 $$$$
9111
9112 RDKit 3D
9113
9114 18 19 0 0 0 0 0 0 0 0999 V2000
9115 9.3958 -0.3515 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0
9116 8.2443 -0.2373 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
9117 6.8119 -0.0952 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
9118 6.2217 0.9817 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
9119 4.8308 1.1209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
9120 4.0083 0.1801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
9121 2.5392 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
9122 2.0616 1.5276 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
9123 1.6515 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
9124 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
9125 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
9126 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
9127 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
9128 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
9129 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
9130 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
9131 4.6138 -0.8939 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
9132 6.0057 -1.0298 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
9133 1 2 3 0
9134 2 3 1 0
9135 3 4 2 0
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9145 13 14 1 0
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9147 15 16 2 0
9148 6 17 1 0
9149 17 18 2 0
9150 18 3 1 0
9151 16 10 1 0
9152 M END
9153 > <reactant_uuid> (147)
9154 4b8b0bd8-b348-48d0-a274-308595350a49
9155
9156 > <source_uuid> (147)
9157 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9158
9159 > <EmbedRMS> (147)
9160 0.10258608529506909
9161
9162 > <SourceMolNum> (147)
9163 74
9164
9165 > <ConformerNum> (147)
9166 1
9167
9168 $$$$
9169
9170 RDKit 3D
9171
9172 18 19 0 0 0 0 0 0 0 0999 V2000
9173 9.3958 -0.3515 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0
9174 8.2443 -0.2373 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
9175 6.8119 -0.0952 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
9176 6.2217 0.9817 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
9177 4.8308 1.1209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
9178 4.0083 0.1801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
9179 2.5392 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
9180 2.0616 1.5276 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
9181 1.6515 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
9182 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
9183 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
9184 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
9185 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
9186 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
9187 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
9188 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
9189 4.6138 -0.8939 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
9190 6.0057 -1.0298 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
9191 1 2 3 0
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9206 6 17 1 0
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9208 18 3 1 0
9209 16 10 1 0
9210 M END
9211 > <reactant_uuid> (148)
9212 4b8b0bd8-b348-48d0-a274-308595350a49
9213
9214 > <source_uuid> (148)
9215 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9216
9217 > <EmbedRMS> (148)
9218 0.10258608529506909
9219
9220 > <SourceMolNum> (148)
9221 74
9222
9223 > <ConformerNum> (148)
9224 2
9225
9226 $$$$
9227
9228 RDKit 3D
9229
9230 19 20 0 0 0 0 0 0 0 0999 V2000
9231 2.0617 1.5347 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
9232 2.5368 0.3645 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
9233 1.6538 -0.7526 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
9234 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
9235 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
9236 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
9237 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
9238 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
9239 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
9240 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
9241 4.0019 0.1675 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
9242 4.8288 1.1878 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
9243 6.2163 1.0195 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
9244 7.0124 2.0406 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
9245 6.7923 -0.1704 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
9246 5.9847 -1.1845 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
9247 6.5520 -2.3273 -0.3437 F 0 0 0 0 0 0 0 0 0 0 0 0
9248 4.5960 -1.0207 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
9249 3.8435 -2.0046 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0
9250 1 2 2 0
9251 2 3 1 0
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9264 15 16 1 0
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9268 10 4 1 0
9269 18 11 1 0
9270 M END
9271 > <reactant_uuid> (149)
9272 3921ace2-0c0b-40d4-a6fc-f67979805164
9273
9274 > <source_uuid> (149)
9275 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9276
9277 > <EmbedRMS> (149)
9278 0.09824682959646563
9279
9280 > <SourceMolNum> (149)
9281 75
9282
9283 > <ConformerNum> (149)
9284 1
9285
9286 $$$$
9287
9288 RDKit 3D
9289
9290 19 20 0 0 0 0 0 0 0 0999 V2000
9291 2.0617 1.5347 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
9292 2.5368 0.3645 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
9293 1.6538 -0.7526 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
9294 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
9295 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
9296 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
9297 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
9298 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
9299 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
9300 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
9301 4.0019 0.1675 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
9302 4.8288 1.1878 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
9303 6.2163 1.0195 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
9304 7.0124 2.0406 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
9305 6.7923 -0.1704 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0
9306 5.9847 -1.1845 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
9307 6.5520 -2.3273 -0.3437 F 0 0 0 0 0 0 0 0 0 0 0 0
9308 4.5960 -1.0207 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
9309 3.8435 -2.0046 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0
9310 1 2 2 0
9311 2 3 1 0
9312 3 4 1 0
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9319 2 11 1 0
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9325 16 17 1 0
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9327 18 19 1 0
9328 10 4 1 0
9329 18 11 1 0
9330 M END
9331 > <reactant_uuid> (150)
9332 3921ace2-0c0b-40d4-a6fc-f67979805164
9333
9334 > <source_uuid> (150)
9335 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9336
9337 > <EmbedRMS> (150)
9338 0.09824682959646563
9339
9340 > <SourceMolNum> (150)
9341 75
9342
9343 > <ConformerNum> (150)
9344 2
9345
9346 $$$$
9347
9348 RDKit 3D
9349
9350 19 20 0 0 0 0 0 0 0 0999 V2000
9351 2.0606 1.5352 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
9352 2.5365 0.3657 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
9353 1.6539 -0.7521 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0
9354 0.2540 -0.6266 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
9355 -0.1923 -0.0625 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
9356 -1.5071 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
9357 -2.4162 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
9358 -3.6858 0.6627 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
9359 -2.0264 -0.7174 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
9360 -0.6787 -1.0450 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
9361 4.0017 0.1642 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
9362 4.5814 -0.9981 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
9363 3.8171 -1.9366 -0.6285 F 0 0 0 0 0 0 0 0 0 0 0 0
9364 5.9660 -1.1840 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
9365 6.7878 -0.2192 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
9366 6.2293 0.9443 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
9367 7.0438 1.9131 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
9368 4.8428 1.1387 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
9369 4.3225 2.2668 1.6623 F 0 0 0 0 0 0 0 0 0 0 0 0
9370 1 2 2 0
9371 2 3 1 0
9372 3 4 1 0
9373 4 5 2 0
9374 5 6 1 0
9375 6 7 2 0
9376 7 8 1 0
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9380 11 12 2 0
9381 12 13 1 0
9382 12 14 1 0
9383 14 15 2 0
9384 15 16 1 0
9385 16 17 1 0
9386 16 18 2 0
9387 18 19 1 0
9388 10 4 1 0
9389 18 11 1 0
9390 M END
9391 > <reactant_uuid> (151)
9392 a21654e5-23ce-465b-95b1-b6582afd3a52
9393
9394 > <source_uuid> (151)
9395 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9396
9397 > <EmbedRMS> (151)
9398 0.09807414765860711
9399
9400 > <SourceMolNum> (151)
9401 76
9402
9403 > <ConformerNum> (151)
9404 1
9405
9406 $$$$
9407
9408 RDKit 3D
9409
9410 19 20 0 0 0 0 0 0 0 0999 V2000
9411 2.0606 1.5352 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0
9412 2.5365 0.3657 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
9413 1.6539 -0.7521 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0
9414 0.2540 -0.6266 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
9415 -0.1923 -0.0625 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
9416 -1.5071 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0
9417 -2.4162 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
9418 -3.6858 0.6627 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0
9419 -2.0264 -0.7174 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
9420 -0.6787 -1.0450 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
9421 4.0017 0.1642 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
9422 4.5814 -0.9981 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
9423 3.8171 -1.9366 -0.6285 F 0 0 0 0 0 0 0 0 0 0 0 0
9424 5.9660 -1.1840 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
9425 6.7878 -0.2192 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
9426 6.2293 0.9443 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
9427 7.0438 1.9131 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
9428 4.8428 1.1387 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
9429 4.3225 2.2668 1.6623 F 0 0 0 0 0 0 0 0 0 0 0 0
9430 1 2 2 0
9431 2 3 1 0
9432 3 4 1 0
9433 4 5 2 0
9434 5 6 1 0
9435 6 7 2 0
9436 7 8 1 0
9437 7 9 1 0
9438 9 10 2 0
9439 2 11 1 0
9440 11 12 2 0
9441 12 13 1 0
9442 12 14 1 0
9443 14 15 2 0
9444 15 16 1 0
9445 16 17 1 0
9446 16 18 2 0
9447 18 19 1 0
9448 10 4 1 0
9449 18 11 1 0
9450 M END
9451 > <reactant_uuid> (152)
9452 a21654e5-23ce-465b-95b1-b6582afd3a52
9453
9454 > <source_uuid> (152)
9455 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9456
9457 > <EmbedRMS> (152)
9458 0.09807414765860711
9459
9460 > <SourceMolNum> (152)
9461 76
9462
9463 > <ConformerNum> (152)
9464 2
9465
9466 $$$$
9467
9468 RDKit 3D
9469
9470 22 23 0 0 0 0 0 0 0 0999 V2000
9471 5.3388 -3.5169 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
9472 6.3549 -2.3964 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
9473 5.8045 -0.7938 4.4622 Br 0 0 0 0 0 0 0 0 0 0 0 0
9474 6.6052 -2.1496 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
9475 7.3444 -2.9566 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
9476 6.0080 -1.0136 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
9477 4.6100 -0.8629 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
9478 4.0070 0.1789 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
9479 2.5389 0.3584 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
9480 2.0623 1.5279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
9481 1.6513 -0.7608 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
9482 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
9483 -0.1938 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
9484 -1.5086 0.3813 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
9485 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
9486 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
9487 -2.0266 -0.7169 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9488 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
9489 4.8247 1.0835 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
9490 6.2121 0.9427 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
9491 6.8174 -0.0971 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
9492 8.2495 -0.1771 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
9493 1 2 1 0
9494 2 3 1 0
9495 2 4 1 0
9496 4 5 2 0
9497 4 6 1 0
9498 6 7 2 0
9499 7 8 1 0
9500 8 9 1 0
9501 9 10 2 0
9502 9 11 1 0
9503 11 12 1 0
9504 12 13 2 0
9505 13 14 1 0
9506 14 15 2 0
9507 15 16 1 0
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9509 17 18 2 0
9510 8 19 2 0
9511 19 20 1 0
9512 20 21 2 0
9513 21 22 1 0
9514 21 6 1 0
9515 18 12 1 0
9516 M END
9517 > <reactant_uuid> (153)
9518 fac2a233-8538-47d5-9331-353750bd138d
9519
9520 > <source_uuid> (153)
9521 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9522
9523 > <EmbedRMS> (153)
9524 0.10198160862580648
9525
9526 > <SourceMolNum> (153)
9527 77
9528
9529 > <ConformerNum> (153)
9530 1
9531
9532 $$$$
9533
9534 RDKit 3D
9535
9536 22 23 0 0 0 0 0 0 0 0999 V2000
9537 5.3388 -3.5169 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
9538 6.3549 -2.3964 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
9539 5.8045 -0.7938 4.4622 Br 0 0 0 0 0 0 0 0 0 0 0 0
9540 6.6052 -2.1496 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
9541 7.3444 -2.9566 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
9542 6.0080 -1.0136 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
9543 4.6100 -0.8629 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
9544 4.0070 0.1789 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
9545 2.5389 0.3584 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
9546 2.0623 1.5279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
9547 1.6513 -0.7608 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0
9548 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
9549 -0.1938 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
9550 -1.5086 0.3813 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
9551 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
9552 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
9553 -2.0266 -0.7169 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
9554 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
9555 4.8247 1.0835 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
9556 6.2121 0.9427 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
9557 6.8174 -0.0971 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
9558 8.2495 -0.1771 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
9559 1 2 1 0
9560 2 3 1 0
9561 2 4 1 0
9562 4 5 2 0
9563 4 6 1 0
9564 6 7 2 0
9565 7 8 1 0
9566 8 9 1 0
9567 9 10 2 0
9568 9 11 1 0
9569 11 12 1 0
9570 12 13 2 0
9571 13 14 1 0
9572 14 15 2 0
9573 15 16 1 0
9574 15 17 1 0
9575 17 18 2 0
9576 8 19 2 0
9577 19 20 1 0
9578 20 21 2 0
9579 21 22 1 0
9580 21 6 1 0
9581 18 12 1 0
9582 M END
9583 > <reactant_uuid> (154)
9584 fac2a233-8538-47d5-9331-353750bd138d
9585
9586 > <source_uuid> (154)
9587 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9588
9589 > <EmbedRMS> (154)
9590 0.10198160862580648
9591
9592 > <SourceMolNum> (154)
9593 77
9594
9595 > <ConformerNum> (154)
9596 2
9597
9598 $$$$
9599
9600 RDKit 3D
9601
9602 22 23 0 0 0 0 0 0 0 0999 V2000
9603 3.6829 -3.9274 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
9604 3.4298 -3.0215 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
9605 4.2670 -3.8096 0.5830 Br 0 0 0 0 0 0 0 0 0 0 0 0
9606 3.8742 -1.5982 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
9607 3.4935 -1.0273 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
9608 4.6478 -0.8039 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
9609 6.0573 -0.9355 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
9610 6.7744 -1.8420 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
9611 6.7804 -0.1438 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
9612 6.1319 0.7981 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
9613 4.7516 0.9603 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
9614 3.9954 0.1624 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
9615 2.5344 0.3665 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
9616 2.0660 1.5387 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
9617 1.6540 -0.7488 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
9618 0.2543 -0.6272 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
9619 -0.1942 -0.0625 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
9620 -1.5103 0.3792 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
9621 -2.4167 0.0932 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
9622 -3.6824 0.6691 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
9623 -2.0242 -0.7226 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
9624 -0.6763 -1.0481 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
9625 1 2 1 0
9626 2 3 1 0
9627 2 4 1 0
9628 4 5 2 0
9629 4 6 1 0
9630 6 7 2 0
9631 7 8 1 0
9632 7 9 1 0
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9634 10 11 1 0
9635 11 12 2 0
9636 12 13 1 0
9637 13 14 2 0
9638 13 15 1 0
9639 15 16 1 0
9640 16 17 2 0
9641 17 18 1 0
9642 18 19 2 0
9643 19 20 1 0
9644 19 21 1 0
9645 21 22 2 0
9646 12 6 1 0
9647 22 16 1 0
9648 M END
9649 > <reactant_uuid> (155)
9650 2835856d-be4b-477d-abd9-612ff2ec7360
9651
9652 > <source_uuid> (155)
9653 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9654
9655 > <EmbedRMS> (155)
9656 0.09655542513647816
9657
9658 > <SourceMolNum> (155)
9659 78
9660
9661 > <ConformerNum> (155)
9662 1
9663
9664 $$$$
9665
9666 RDKit 3D
9667
9668 22 23 0 0 0 0 0 0 0 0999 V2000
9669 3.6829 -3.9274 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
9670 3.4298 -3.0215 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
9671 4.2670 -3.8096 0.5830 Br 0 0 0 0 0 0 0 0 0 0 0 0
9672 3.8742 -1.5982 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
9673 3.4935 -1.0273 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
9674 4.6478 -0.8039 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
9675 6.0573 -0.9355 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
9676 6.7744 -1.8420 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
9677 6.7804 -0.1438 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0
9678 6.1319 0.7981 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
9679 4.7516 0.9603 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
9680 3.9954 0.1624 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
9681 2.5344 0.3665 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
9682 2.0660 1.5387 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
9683 1.6540 -0.7488 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0
9684 0.2543 -0.6272 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
9685 -0.1942 -0.0625 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
9686 -1.5103 0.3792 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
9687 -2.4167 0.0932 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
9688 -3.6824 0.6691 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0
9689 -2.0242 -0.7226 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
9690 -0.6763 -1.0481 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
9691 1 2 1 0
9692 2 3 1 0
9693 2 4 1 0
9694 4 5 2 0
9695 4 6 1 0
9696 6 7 2 0
9697 7 8 1 0
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9699 9 10 2 0
9700 10 11 1 0
9701 11 12 2 0
9702 12 13 1 0
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9705 15 16 1 0
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9709 19 20 1 0
9710 19 21 1 0
9711 21 22 2 0
9712 12 6 1 0
9713 22 16 1 0
9714 M END
9715 > <reactant_uuid> (156)
9716 2835856d-be4b-477d-abd9-612ff2ec7360
9717
9718 > <source_uuid> (156)
9719 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9720
9721 > <EmbedRMS> (156)
9722 0.09655542513647816
9723
9724 > <SourceMolNum> (156)
9725 78
9726
9727 > <ConformerNum> (156)
9728 2
9729
9730 $$$$
9731
9732 RDKit 3D
9733
9734 22 23 0 0 0 0 0 0 0 0999 V2000
9735 8.1040 -1.7903 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
9736 6.7586 -1.8198 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
9737 5.7680 -1.5427 4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
9738 6.6076 -2.1890 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
9739 5.5705 -3.8323 1.9131 Br 0 0 0 0 0 0 0 0 0 0 0 0
9740 6.0061 -1.0338 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
9741 4.6062 -0.8581 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
9742 4.0064 0.1780 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
9743 2.5387 0.3589 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
9744 2.0625 1.5285 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
9745 1.6514 -0.7605 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0
9746 0.2526 -0.6238 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
9747 -0.1939 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
9748 -1.5087 0.3812 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
9749 -2.4171 0.0962 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
9750 -3.6869 0.6626 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
9751 -2.0265 -0.7169 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
9752 -0.6785 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
9753 4.8251 1.0768 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
9754 6.2119 0.9478 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
9755 6.8182 -0.0833 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
9756 8.2514 -0.1185 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
9757 1 2 1 0
9758 2 3 2 0
9759 2 4 1 0
9760 4 5 1 0
9761 4 6 1 0
9762 6 7 2 0
9763 7 8 1 0
9764 8 9 1 0
9765 9 10 2 0
9766 9 11 1 0
9767 11 12 1 0
9768 12 13 2 0
9769 13 14 1 0
9770 14 15 2 0
9771 15 16 1 0
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9773 17 18 2 0
9774 8 19 2 0
9775 19 20 1 0
9776 20 21 2 0
9777 21 22 1 0
9778 21 6 1 0
9779 18 12 1 0
9780 M END
9781 > <reactant_uuid> (157)
9782 6c70fd02-4ea9-4cfd-8f71-a7edef85e88a
9783
9784 > <source_uuid> (157)
9785 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9786
9787 > <EmbedRMS> (157)
9788 0.1019213805560935
9789
9790 > <SourceMolNum> (157)
9791 79
9792
9793 > <ConformerNum> (157)
9794 1
9795
9796 $$$$
9797
9798 RDKit 3D
9799
9800 22 23 0 0 0 0 0 0 0 0999 V2000
9801 8.1040 -1.7903 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
9802 6.7586 -1.8198 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
9803 5.7680 -1.5427 4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
9804 6.6076 -2.1890 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
9805 5.5705 -3.8323 1.9131 Br 0 0 0 0 0 0 0 0 0 0 0 0
9806 6.0061 -1.0338 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
9807 4.6062 -0.8581 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
9808 4.0064 0.1780 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
9809 2.5387 0.3589 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
9810 2.0625 1.5285 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0
9811 1.6514 -0.7605 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0
9812 0.2526 -0.6238 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
9813 -0.1939 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
9814 -1.5087 0.3812 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
9815 -2.4171 0.0962 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
9816 -3.6869 0.6626 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
9817 -2.0265 -0.7169 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
9818 -0.6785 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
9819 4.8251 1.0768 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
9820 6.2119 0.9478 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
9821 6.8182 -0.0833 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
9822 8.2514 -0.1185 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0
9823 1 2 1 0
9824 2 3 2 0
9825 2 4 1 0
9826 4 5 1 0
9827 4 6 1 0
9828 6 7 2 0
9829 7 8 1 0
9830 8 9 1 0
9831 9 10 2 0
9832 9 11 1 0
9833 11 12 1 0
9834 12 13 2 0
9835 13 14 1 0
9836 14 15 2 0
9837 15 16 1 0
9838 15 17 1 0
9839 17 18 2 0
9840 8 19 2 0
9841 19 20 1 0
9842 20 21 2 0
9843 21 22 1 0
9844 21 6 1 0
9845 18 12 1 0
9846 M END
9847 > <reactant_uuid> (158)
9848 6c70fd02-4ea9-4cfd-8f71-a7edef85e88a
9849
9850 > <source_uuid> (158)
9851 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9852
9853 > <EmbedRMS> (158)
9854 0.1019213805560935
9855
9856 > <SourceMolNum> (158)
9857 79
9858
9859 > <ConformerNum> (158)
9860 2
9861
9862 $$$$
9863
9864 RDKit 3D
9865
9866 22 23 0 0 0 0 0 0 0 0999 V2000
9867 4.5788 -0.7992 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
9868 4.7797 0.6731 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
9869 5.2952 1.3308 -3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
9870 4.2997 1.3446 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
9871 4.6251 3.2667 -1.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0
9872 4.8708 0.6867 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
9873 6.2782 0.5307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
9874 7.2376 1.0749 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
9875 6.7638 -0.1745 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
9876 5.8938 -0.7050 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
9877 4.5225 -0.5287 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
9878 3.9962 0.1677 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
9879 2.5350 0.3642 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
9880 2.0660 1.5362 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
9881 1.6538 -0.7546 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0
9882 0.2540 -0.6262 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
9883 -0.1951 -0.0600 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
9884 -1.5112 0.3807 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
9885 -2.4170 0.0935 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
9886 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
9887 -2.0236 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
9888 -0.6752 -1.0478 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
9889 1 2 1 0
9890 2 3 2 0
9891 2 4 1 0
9892 4 5 1 0
9893 4 6 1 0
9894 6 7 2 0
9895 7 8 1 0
9896 7 9 1 0
9897 9 10 2 0
9898 10 11 1 0
9899 11 12 2 0
9900 12 13 1 0
9901 13 14 2 0
9902 13 15 1 0
9903 15 16 1 0
9904 16 17 2 0
9905 17 18 1 0
9906 18 19 2 0
9907 19 20 1 0
9908 19 21 1 0
9909 21 22 2 0
9910 12 6 1 0
9911 22 16 1 0
9912 M END
9913 > <reactant_uuid> (159)
9914 152e4bd6-8c72-4b0b-8643-f1e6620884a6
9915
9916 > <source_uuid> (159)
9917 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9918
9919 > <EmbedRMS> (159)
9920 0.09881368258107032
9921
9922 > <SourceMolNum> (159)
9923 80
9924
9925 > <ConformerNum> (159)
9926 1
9927
9928 $$$$
9929
9930 RDKit 3D
9931
9932 22 23 0 0 0 0 0 0 0 0999 V2000
9933 4.5788 -0.7992 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
9934 4.7797 0.6731 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
9935 5.2952 1.3308 -3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0
9936 4.2997 1.3446 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
9937 4.6251 3.2667 -1.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0
9938 4.8708 0.6867 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
9939 6.2782 0.5307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0
9940 7.2376 1.0749 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
9941 6.7638 -0.1745 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0
9942 5.8938 -0.7050 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
9943 4.5225 -0.5287 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
9944 3.9962 0.1677 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
9945 2.5350 0.3642 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
9946 2.0660 1.5362 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0
9947 1.6538 -0.7546 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0
9948 0.2540 -0.6262 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
9949 -0.1951 -0.0600 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
9950 -1.5112 0.3807 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
9951 -2.4170 0.0935 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
9952 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
9953 -2.0236 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
9954 -0.6752 -1.0478 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
9955 1 2 1 0
9956 2 3 2 0
9957 2 4 1 0
9958 4 5 1 0
9959 4 6 1 0
9960 6 7 2 0
9961 7 8 1 0
9962 7 9 1 0
9963 9 10 2 0
9964 10 11 1 0
9965 11 12 2 0
9966 12 13 1 0
9967 13 14 2 0
9968 13 15 1 0
9969 15 16 1 0
9970 16 17 2 0
9971 17 18 1 0
9972 18 19 2 0
9973 19 20 1 0
9974 19 21 1 0
9975 21 22 2 0
9976 12 6 1 0
9977 22 16 1 0
9978 M END
9979 > <reactant_uuid> (160)
9980 152e4bd6-8c72-4b0b-8643-f1e6620884a6
9981
9982 > <source_uuid> (160)
9983 33509b1f-56f4-4a43-bc9f-5aea174b9dad
9984
9985 > <EmbedRMS> (160)
9986 0.09881368258107032
9987
9988 > <SourceMolNum> (160)
9989 80
9990
9991 > <ConformerNum> (160)
9992 2
9993
9994 $$$$
9995
9996 RDKit 3D
9997
9998 20 22 0 0 0 0 0 0 0 0999 V2000
9999 9.1238 -2.7591 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
10000 7.9449 -1.8661 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
10001 8.0542 -0.5516 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0
10002 6.7668 -0.1676 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
10003 6.2588 1.0960 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
10004 4.8614 1.2623 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
10005 4.0030 0.1685 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
10006 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
10007 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
10008 1.6537 -0.7538 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
10009 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
10010 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
10011 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
10012 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
10013 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
10014 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
10015 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
10016 4.5704 -1.0974 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
10017 5.9556 -1.2159 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
10018 6.6956 -2.2672 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
10019 1 2 1 0
10020 2 3 2 0
10021 3 4 1 0
10022 4 5 2 0
10023 5 6 1 0
10024 6 7 2 0
10025 7 8 1 0
10026 8 9 2 0
10027 8 10 1 0
10028 10 11 1 0
10029 11 12 2 0
10030 12 13 1 0
10031 13 14 2 0
10032 14 15 1 0
10033 14 16 1 0
10034 16 17 2 0
10035 7 18 1 0
10036 18 19 2 0
10037 19 20 1 0
10038 20 2 1 0
10039 19 4 1 0
10040 17 11 1 0
10041 M END
10042 > <reactant_uuid> (161)
10043 0091de72-2d4a-4ada-a7e3-bf6201fd2e4e
10044
10045 > <source_uuid> (161)
10046 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10047
10048 > <EmbedRMS> (161)
10049 0.09912710088068215
10050
10051 > <SourceMolNum> (161)
10052 81
10053
10054 > <ConformerNum> (161)
10055 1
10056
10057 $$$$
10058
10059 RDKit 3D
10060
10061 20 22 0 0 0 0 0 0 0 0999 V2000
10062 9.1238 -2.7591 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
10063 7.9449 -1.8661 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
10064 8.0542 -0.5516 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0
10065 6.7668 -0.1676 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0
10066 6.2588 1.0960 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
10067 4.8614 1.2623 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0
10068 4.0030 0.1685 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
10069 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
10070 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
10071 1.6537 -0.7538 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
10072 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
10073 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
10074 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
10075 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
10076 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
10077 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
10078 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
10079 4.5704 -1.0974 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
10080 5.9556 -1.2159 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
10081 6.6956 -2.2672 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
10082 1 2 1 0
10083 2 3 2 0
10084 3 4 1 0
10085 4 5 2 0
10086 5 6 1 0
10087 6 7 2 0
10088 7 8 1 0
10089 8 9 2 0
10090 8 10 1 0
10091 10 11 1 0
10092 11 12 2 0
10093 12 13 1 0
10094 13 14 2 0
10095 14 15 1 0
10096 14 16 1 0
10097 16 17 2 0
10098 7 18 1 0
10099 18 19 2 0
10100 19 20 1 0
10101 20 2 1 0
10102 19 4 1 0
10103 17 11 1 0
10104 M END
10105 > <reactant_uuid> (162)
10106 0091de72-2d4a-4ada-a7e3-bf6201fd2e4e
10107
10108 > <source_uuid> (162)
10109 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10110
10111 > <EmbedRMS> (162)
10112 0.09912710088068215
10113
10114 > <SourceMolNum> (162)
10115 81
10116
10117 > <ConformerNum> (162)
10118 2
10119
10120 $$$$
10121
10122 RDKit 3D
10123
10124 19 20 0 0 0 0 0 0 0 0999 V2000
10125 2.0662 1.5351 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
10126 2.5361 0.3637 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
10127 1.6540 -0.7558 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
10128 0.2540 -0.6255 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
10129 -0.1959 -0.0595 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
10130 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
10131 -2.4173 0.0935 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
10132 -3.6833 0.6684 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
10133 -2.0232 -0.7223 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
10134 -0.6746 -1.0474 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
10135 3.9961 0.1688 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
10136 4.5751 -0.5340 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
10137 3.8081 -1.0121 2.6287 F 0 0 0 0 0 0 0 0 0 0 0 0
10138 5.9589 -0.7129 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
10139 6.7785 -0.1935 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
10140 6.2200 0.5133 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
10141 7.0425 1.0301 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
10142 4.8297 0.7000 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
10143 4.0961 1.6389 -1.9779 Br 0 0 0 0 0 0 0 0 0 0 0 0
10144 1 2 2 0
10145 2 3 1 0
10146 3 4 1 0
10147 4 5 2 0
10148 5 6 1 0
10149 6 7 2 0
10150 7 8 1 0
10151 7 9 1 0
10152 9 10 2 0
10153 2 11 1 0
10154 11 12 2 0
10155 12 13 1 0
10156 12 14 1 0
10157 14 15 2 0
10158 15 16 1 0
10159 16 17 1 0
10160 16 18 2 0
10161 18 19 1 0
10162 10 4 1 0
10163 18 11 1 0
10164 M END
10165 > <reactant_uuid> (163)
10166 6c99fed3-698c-414e-893d-f3c376da658d
10167
10168 > <source_uuid> (163)
10169 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10170
10171 > <EmbedRMS> (163)
10172 0.09990438413513793
10173
10174 > <SourceMolNum> (163)
10175 82
10176
10177 > <ConformerNum> (163)
10178 1
10179
10180 $$$$
10181
10182 RDKit 3D
10183
10184 19 20 0 0 0 0 0 0 0 0999 V2000
10185 2.0662 1.5351 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0
10186 2.5361 0.3637 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
10187 1.6540 -0.7558 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
10188 0.2540 -0.6255 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
10189 -0.1959 -0.0595 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
10190 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
10191 -2.4173 0.0935 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
10192 -3.6833 0.6684 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
10193 -2.0232 -0.7223 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
10194 -0.6746 -1.0474 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
10195 3.9961 0.1688 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
10196 4.5751 -0.5340 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
10197 3.8081 -1.0121 2.6287 F 0 0 0 0 0 0 0 0 0 0 0 0
10198 5.9589 -0.7129 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
10199 6.7785 -0.1935 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
10200 6.2200 0.5133 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
10201 7.0425 1.0301 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
10202 4.8297 0.7000 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
10203 4.0961 1.6389 -1.9779 Br 0 0 0 0 0 0 0 0 0 0 0 0
10204 1 2 2 0
10205 2 3 1 0
10206 3 4 1 0
10207 4 5 2 0
10208 5 6 1 0
10209 6 7 2 0
10210 7 8 1 0
10211 7 9 1 0
10212 9 10 2 0
10213 2 11 1 0
10214 11 12 2 0
10215 12 13 1 0
10216 12 14 1 0
10217 14 15 2 0
10218 15 16 1 0
10219 16 17 1 0
10220 16 18 2 0
10221 18 19 1 0
10222 10 4 1 0
10223 18 11 1 0
10224 M END
10225 > <reactant_uuid> (164)
10226 6c99fed3-698c-414e-893d-f3c376da658d
10227
10228 > <source_uuid> (164)
10229 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10230
10231 > <EmbedRMS> (164)
10232 0.09990438413513793
10233
10234 > <SourceMolNum> (164)
10235 82
10236
10237 > <ConformerNum> (164)
10238 2
10239
10240 $$$$
10241
10242 RDKit 3D
10243
10244 21 22 0 0 0 0 0 0 0 0999 V2000
10245 2.0640 1.5330 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
10246 2.5368 0.3624 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
10247 1.6531 -0.7570 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0
10248 0.2534 -0.6250 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
10249 -0.1960 -0.0593 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
10250 -1.5121 0.3811 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
10251 -2.4176 0.0937 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
10252 -3.6836 0.6687 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
10253 -2.0238 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
10254 -0.6754 -1.0472 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
10255 4.0013 0.1717 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
10256 4.5550 -0.6954 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
10257 5.9369 -0.8464 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
10258 6.7876 -0.1355 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
10259 8.1292 -0.3025 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0
10260 6.2609 0.7365 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
10261 7.4774 1.6323 -1.3869 Br 0 0 0 0 0 0 0 0 0 0 0 0
10262 4.8634 0.8995 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
10263 4.3262 1.7701 -1.3267 N 0 0 0 0 0 4 0 0 0 0 0 0
10264 3.4543 1.3562 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
10265 4.7465 3.0771 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0
10266 1 2 2 0
10267 2 3 1 0
10268 3 4 1 0
10269 4 5 2 0
10270 5 6 1 0
10271 6 7 2 0
10272 7 8 1 0
10273 7 9 1 0
10274 9 10 2 0
10275 2 11 1 0
10276 11 12 2 0
10277 12 13 1 0
10278 13 14 2 0
10279 14 15 1 0
10280 14 16 1 0
10281 16 17 1 0
10282 16 18 2 0
10283 18 19 1 0
10284 19 20 2 0
10285 19 21 1 0
10286 10 4 1 0
10287 18 11 1 0
10288 M CHG 2 19 1 21 -1
10289 M END
10290 > <reactant_uuid> (165)
10291 c6a27a0e-72bc-4560-ae2f-626e47ed046b
10292
10293 > <source_uuid> (165)
10294 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10295
10296 > <EmbedRMS> (165)
10297 0.1003066553885793
10298
10299 > <SourceMolNum> (165)
10300 83
10301
10302 > <ConformerNum> (165)
10303 1
10304
10305 $$$$
10306
10307 RDKit 3D
10308
10309 21 22 0 0 0 0 0 0 0 0999 V2000
10310 2.0640 1.5330 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0
10311 2.5368 0.3624 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
10312 1.6531 -0.7570 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0
10313 0.2534 -0.6250 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
10314 -0.1960 -0.0593 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
10315 -1.5121 0.3811 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
10316 -2.4176 0.0937 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
10317 -3.6836 0.6687 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
10318 -2.0238 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
10319 -0.6754 -1.0472 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
10320 4.0013 0.1717 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
10321 4.5550 -0.6954 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
10322 5.9369 -0.8464 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
10323 6.7876 -0.1355 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
10324 8.1292 -0.3025 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0
10325 6.2609 0.7365 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
10326 7.4774 1.6323 -1.3869 Br 0 0 0 0 0 0 0 0 0 0 0 0
10327 4.8634 0.8995 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
10328 4.3262 1.7701 -1.3267 N 0 0 0 0 0 4 0 0 0 0 0 0
10329 3.4543 1.3562 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0
10330 4.7465 3.0771 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0
10331 1 2 2 0
10332 2 3 1 0
10333 3 4 1 0
10334 4 5 2 0
10335 5 6 1 0
10336 6 7 2 0
10337 7 8 1 0
10338 7 9 1 0
10339 9 10 2 0
10340 2 11 1 0
10341 11 12 2 0
10342 12 13 1 0
10343 13 14 2 0
10344 14 15 1 0
10345 14 16 1 0
10346 16 17 1 0
10347 16 18 2 0
10348 18 19 1 0
10349 19 20 2 0
10350 19 21 1 0
10351 10 4 1 0
10352 18 11 1 0
10353 M CHG 2 19 1 21 -1
10354 M END
10355 > <reactant_uuid> (166)
10356 c6a27a0e-72bc-4560-ae2f-626e47ed046b
10357
10358 > <source_uuid> (166)
10359 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10360
10361 > <EmbedRMS> (166)
10362 0.1003066553885793
10363
10364 > <SourceMolNum> (166)
10365 83
10366
10367 > <ConformerNum> (166)
10368 2
10369
10370 $$$$
10371
10372 RDKit 3D
10373
10374 21 22 0 0 0 0 0 0 0 0999 V2000
10375 2.0618 1.5346 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
10376 2.5366 0.3643 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
10377 1.6534 -0.7525 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
10378 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
10379 -0.1922 -0.0626 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
10380 -1.5070 0.3800 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
10381 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
10382 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
10383 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
10384 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
10385 4.0019 0.1667 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
10386 4.8260 1.1838 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
10387 6.2092 1.0135 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
10388 6.8061 -0.1765 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
10389 8.2327 -0.3311 0.7495 N 0 0 0 0 0 4 0 0 0 0 0 0
10390 8.9772 0.6690 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
10391 8.7819 -1.5413 1.1041 O 0 0 0 0 0 1 0 0 0 0 0 0
10392 5.9872 -1.1921 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
10393 6.7250 -2.7921 -0.6564 Br 0 0 0 0 0 0 0 0 0 0 0 0
10394 4.5953 -1.0168 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
10395 3.8315 -1.9825 -0.5197 F 0 0 0 0 0 0 0 0 0 0 0 0
10396 1 2 2 0
10397 2 3 1 0
10398 3 4 1 0
10399 4 5 2 0
10400 5 6 1 0
10401 6 7 2 0
10402 7 8 1 0
10403 7 9 1 0
10404 9 10 2 0
10405 2 11 1 0
10406 11 12 2 0
10407 12 13 1 0
10408 13 14 2 0
10409 14 15 1 0
10410 15 16 2 0
10411 15 17 1 0
10412 14 18 1 0
10413 18 19 1 0
10414 18 20 2 0
10415 20 21 1 0
10416 10 4 1 0
10417 20 11 1 0
10418 M CHG 2 15 1 17 -1
10419 M END
10420 > <reactant_uuid> (167)
10421 551f7236-c11f-4ea4-9495-4173d815aec8
10422
10423 > <source_uuid> (167)
10424 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10425
10426 > <EmbedRMS> (167)
10427 0.09767308078396052
10428
10429 > <SourceMolNum> (167)
10430 84
10431
10432 > <ConformerNum> (167)
10433 1
10434
10435 $$$$
10436
10437 RDKit 3D
10438
10439 21 22 0 0 0 0 0 0 0 0999 V2000
10440 2.0618 1.5346 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0
10441 2.5366 0.3643 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
10442 1.6534 -0.7525 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
10443 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
10444 -0.1922 -0.0626 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
10445 -1.5070 0.3800 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
10446 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
10447 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
10448 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
10449 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
10450 4.0019 0.1667 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
10451 4.8260 1.1838 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
10452 6.2092 1.0135 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
10453 6.8061 -0.1765 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0
10454 8.2327 -0.3311 0.7495 N 0 0 0 0 0 4 0 0 0 0 0 0
10455 8.9772 0.6690 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0
10456 8.7819 -1.5413 1.1041 O 0 0 0 0 0 1 0 0 0 0 0 0
10457 5.9872 -1.1921 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
10458 6.7250 -2.7921 -0.6564 Br 0 0 0 0 0 0 0 0 0 0 0 0
10459 4.5953 -1.0168 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
10460 3.8315 -1.9825 -0.5197 F 0 0 0 0 0 0 0 0 0 0 0 0
10461 1 2 2 0
10462 2 3 1 0
10463 3 4 1 0
10464 4 5 2 0
10465 5 6 1 0
10466 6 7 2 0
10467 7 8 1 0
10468 7 9 1 0
10469 9 10 2 0
10470 2 11 1 0
10471 11 12 2 0
10472 12 13 1 0
10473 13 14 2 0
10474 14 15 1 0
10475 15 16 2 0
10476 15 17 1 0
10477 14 18 1 0
10478 18 19 1 0
10479 18 20 2 0
10480 20 21 1 0
10481 10 4 1 0
10482 20 11 1 0
10483 M CHG 2 15 1 17 -1
10484 M END
10485 > <reactant_uuid> (168)
10486 551f7236-c11f-4ea4-9495-4173d815aec8
10487
10488 > <source_uuid> (168)
10489 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10490
10491 > <EmbedRMS> (168)
10492 0.09767308078396052
10493
10494 > <SourceMolNum> (168)
10495 84
10496
10497 > <ConformerNum> (168)
10498 2
10499
10500 $$$$
10501
10502 RDKit 3D
10503
10504 21 22 0 0 0 0 0 0 0 0999 V2000
10505 2.0621 1.5377 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
10506 2.5352 0.3675 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
10507 1.6547 -0.7525 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0
10508 0.2545 -0.6266 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
10509 -0.1925 -0.0622 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
10510 -1.5074 0.3801 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
10511 -2.4159 0.0955 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
10512 -3.6856 0.6623 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
10513 -2.0253 -0.7175 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
10514 -0.6772 -1.0452 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
10515 3.9976 0.1610 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
10516 4.8516 0.9996 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
10517 4.3324 1.9934 2.2025 N 0 0 0 0 0 4 0 0 0 0 0 0
10518 3.3370 1.7426 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
10519 5.0540 3.1379 2.4529 O 0 0 0 0 0 1 0 0 0 0 0 0
10520 6.2427 0.8250 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
10521 6.7860 -0.1804 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
10522 5.9500 -1.0255 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
10523 6.7160 -2.3975 -1.4035 Br 0 0 0 0 0 0 0 0 0 0 0 0
10524 4.5621 -0.8566 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
10525 3.7671 -1.6571 -1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0
10526 1 2 2 0
10527 2 3 1 0
10528 3 4 1 0
10529 4 5 2 0
10530 5 6 1 0
10531 6 7 2 0
10532 7 8 1 0
10533 7 9 1 0
10534 9 10 2 0
10535 2 11 1 0
10536 11 12 2 0
10537 12 13 1 0
10538 13 14 2 0
10539 13 15 1 0
10540 12 16 1 0
10541 16 17 2 0
10542 17 18 1 0
10543 18 19 1 0
10544 18 20 2 0
10545 20 21 1 0
10546 10 4 1 0
10547 20 11 1 0
10548 M CHG 2 13 1 15 -1
10549 M END
10550 > <reactant_uuid> (169)
10551 4301e269-dafd-4e68-8a91-ea6920fd93fb
10552
10553 > <source_uuid> (169)
10554 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10555
10556 > <EmbedRMS> (169)
10557 0.09930940431553616
10558
10559 > <SourceMolNum> (169)
10560 85
10561
10562 > <ConformerNum> (169)
10563 1
10564
10565 $$$$
10566
10567 RDKit 3D
10568
10569 21 22 0 0 0 0 0 0 0 0999 V2000
10570 2.0621 1.5377 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
10571 2.5352 0.3675 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
10572 1.6547 -0.7525 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0
10573 0.2545 -0.6266 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
10574 -0.1925 -0.0622 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
10575 -1.5074 0.3801 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
10576 -2.4159 0.0955 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
10577 -3.6856 0.6623 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
10578 -2.0253 -0.7175 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
10579 -0.6772 -1.0452 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0
10580 3.9976 0.1610 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
10581 4.8516 0.9996 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
10582 4.3324 1.9934 2.2025 N 0 0 0 0 0 4 0 0 0 0 0 0
10583 3.3370 1.7426 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
10584 5.0540 3.1379 2.4529 O 0 0 0 0 0 1 0 0 0 0 0 0
10585 6.2427 0.8250 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0
10586 6.7860 -0.1804 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
10587 5.9500 -1.0255 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
10588 6.7160 -2.3975 -1.4035 Br 0 0 0 0 0 0 0 0 0 0 0 0
10589 4.5621 -0.8566 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
10590 3.7671 -1.6571 -1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0
10591 1 2 2 0
10592 2 3 1 0
10593 3 4 1 0
10594 4 5 2 0
10595 5 6 1 0
10596 6 7 2 0
10597 7 8 1 0
10598 7 9 1 0
10599 9 10 2 0
10600 2 11 1 0
10601 11 12 2 0
10602 12 13 1 0
10603 13 14 2 0
10604 13 15 1 0
10605 12 16 1 0
10606 16 17 2 0
10607 17 18 1 0
10608 18 19 1 0
10609 18 20 2 0
10610 20 21 1 0
10611 10 4 1 0
10612 20 11 1 0
10613 M CHG 2 13 1 15 -1
10614 M END
10615 > <reactant_uuid> (170)
10616 4301e269-dafd-4e68-8a91-ea6920fd93fb
10617
10618 > <source_uuid> (170)
10619 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10620
10621 > <EmbedRMS> (170)
10622 0.09930940431553616
10623
10624 > <SourceMolNum> (170)
10625 85
10626
10627 > <ConformerNum> (170)
10628 2
10629
10630 $$$$
10631
10632 RDKit 3D
10633
10634 21 22 0 0 0 0 0 0 0 0999 V2000
10635 4.1726 1.8073 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
10636 4.7834 0.8436 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
10637 6.1660 0.6288 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
10638 6.7694 -0.2908 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
10639 6.0142 -1.0086 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
10640 6.6765 -1.9965 -1.0467 N 0 0 0 0 0 4 0 0 0 0 0 0
10641 6.1375 -3.1017 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
10642 7.9933 -1.8209 -1.4056 O 0 0 0 0 0 1 0 0 0 0 0 0
10643 4.6245 -0.7475 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
10644 3.8268 -1.4093 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
10645 3.9988 0.1588 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
10646 2.5341 0.3689 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
10647 2.0623 1.5393 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
10648 1.6550 -0.7509 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
10649 0.2546 -0.6267 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
10650 -0.1956 -0.0608 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
10651 -1.5117 0.3801 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
10652 -2.4170 0.0931 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
10653 -3.6829 0.6685 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
10654 -2.0230 -0.7227 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
10655 -0.6745 -1.0478 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
10656 1 2 1 0
10657 2 3 2 0
10658 3 4 1 0
10659 4 5 2 0
10660 5 6 1 0
10661 6 7 2 0
10662 6 8 1 0
10663 5 9 1 0
10664 9 10 1 0
10665 9 11 2 0
10666 11 12 1 0
10667 12 13 2 0
10668 12 14 1 0
10669 14 15 1 0
10670 15 16 2 0
10671 16 17 1 0
10672 17 18 2 0
10673 18 19 1 0
10674 18 20 1 0
10675 20 21 2 0
10676 11 2 1 0
10677 21 15 1 0
10678 M CHG 2 6 1 8 -1
10679 M END
10680 > <reactant_uuid> (171)
10681 284be6b9-a6c9-430b-a8b1-3b7f2009f053
10682
10683 > <source_uuid> (171)
10684 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10685
10686 > <EmbedRMS> (171)
10687 0.09868704423638992
10688
10689 > <SourceMolNum> (171)
10690 86
10691
10692 > <ConformerNum> (171)
10693 1
10694
10695 $$$$
10696
10697 RDKit 3D
10698
10699 21 22 0 0 0 0 0 0 0 0999 V2000
10700 4.1726 1.8073 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
10701 4.7834 0.8436 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
10702 6.1660 0.6288 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
10703 6.7694 -0.2908 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
10704 6.0142 -1.0086 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
10705 6.6765 -1.9965 -1.0467 N 0 0 0 0 0 4 0 0 0 0 0 0
10706 6.1375 -3.1017 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0
10707 7.9933 -1.8209 -1.4056 O 0 0 0 0 0 1 0 0 0 0 0 0
10708 4.6245 -0.7475 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
10709 3.8268 -1.4093 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
10710 3.9988 0.1588 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
10711 2.5341 0.3689 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
10712 2.0623 1.5393 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0
10713 1.6550 -0.7509 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
10714 0.2546 -0.6267 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0
10715 -0.1956 -0.0608 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
10716 -1.5117 0.3801 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
10717 -2.4170 0.0931 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
10718 -3.6829 0.6685 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
10719 -2.0230 -0.7227 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
10720 -0.6745 -1.0478 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
10721 1 2 1 0
10722 2 3 2 0
10723 3 4 1 0
10724 4 5 2 0
10725 5 6 1 0
10726 6 7 2 0
10727 6 8 1 0
10728 5 9 1 0
10729 9 10 1 0
10730 9 11 2 0
10731 11 12 1 0
10732 12 13 2 0
10733 12 14 1 0
10734 14 15 1 0
10735 15 16 2 0
10736 16 17 1 0
10737 17 18 2 0
10738 18 19 1 0
10739 18 20 1 0
10740 20 21 2 0
10741 11 2 1 0
10742 21 15 1 0
10743 M CHG 2 6 1 8 -1
10744 M END
10745 > <reactant_uuid> (172)
10746 284be6b9-a6c9-430b-a8b1-3b7f2009f053
10747
10748 > <source_uuid> (172)
10749 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10750
10751 > <EmbedRMS> (172)
10752 0.09868704423638992
10753
10754 > <SourceMolNum> (172)
10755 86
10756
10757 > <ConformerNum> (172)
10758 2
10759
10760 $$$$
10761
10762 RDKit 3D
10763
10764 21 22 0 0 0 0 0 0 0 0999 V2000
10765 6.6055 -2.4356 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
10766 5.9962 -1.1840 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
10767 6.8047 -0.1792 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
10768 8.2299 -0.3298 0.8158 N 0 0 0 0 0 4 0 0 0 0 0 0
10769 8.7279 -1.4356 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
10770 9.0418 0.7813 0.8151 O 0 0 0 0 0 1 0 0 0 0 0 0
10771 6.2015 1.0018 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
10772 4.8210 1.1752 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
10773 4.0019 0.1667 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
10774 2.5366 0.3643 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
10775 2.0618 1.5346 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
10776 1.6534 -0.7524 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
10777 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
10778 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
10779 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
10780 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
10781 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
10782 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
10783 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
10784 4.5968 -1.0094 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
10785 3.8209 -1.9662 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0
10786 1 2 1 0
10787 2 3 2 0
10788 3 4 1 0
10789 4 5 2 0
10790 4 6 1 0
10791 3 7 1 0
10792 7 8 2 0
10793 8 9 1 0
10794 9 10 1 0
10795 10 11 2 0
10796 10 12 1 0
10797 12 13 1 0
10798 13 14 2 0
10799 14 15 1 0
10800 15 16 2 0
10801 16 17 1 0
10802 16 18 1 0
10803 18 19 2 0
10804 9 20 2 0
10805 20 21 1 0
10806 20 2 1 0
10807 19 13 1 0
10808 M CHG 2 4 1 6 -1
10809 M END
10810 > <reactant_uuid> (173)
10811 750ca5e7-72f2-42cc-a402-2ba5b1f1a686
10812
10813 > <source_uuid> (173)
10814 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10815
10816 > <EmbedRMS> (173)
10817 0.09761672517112815
10818
10819 > <SourceMolNum> (173)
10820 87
10821
10822 > <ConformerNum> (173)
10823 1
10824
10825 $$$$
10826
10827 RDKit 3D
10828
10829 21 22 0 0 0 0 0 0 0 0999 V2000
10830 6.6055 -2.4356 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
10831 5.9962 -1.1840 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
10832 6.8047 -0.1792 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
10833 8.2299 -0.3298 0.8158 N 0 0 0 0 0 4 0 0 0 0 0 0
10834 8.7279 -1.4356 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0
10835 9.0418 0.7813 0.8151 O 0 0 0 0 0 1 0 0 0 0 0 0
10836 6.2015 1.0018 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
10837 4.8210 1.1752 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
10838 4.0019 0.1667 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
10839 2.5366 0.3643 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
10840 2.0618 1.5346 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0
10841 1.6534 -0.7524 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0
10842 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
10843 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
10844 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
10845 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
10846 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0
10847 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
10848 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
10849 4.5968 -1.0094 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
10850 3.8209 -1.9662 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0
10851 1 2 1 0
10852 2 3 2 0
10853 3 4 1 0
10854 4 5 2 0
10855 4 6 1 0
10856 3 7 1 0
10857 7 8 2 0
10858 8 9 1 0
10859 9 10 1 0
10860 10 11 2 0
10861 10 12 1 0
10862 12 13 1 0
10863 13 14 2 0
10864 14 15 1 0
10865 15 16 2 0
10866 16 17 1 0
10867 16 18 1 0
10868 18 19 2 0
10869 9 20 2 0
10870 20 21 1 0
10871 20 2 1 0
10872 19 13 1 0
10873 M CHG 2 4 1 6 -1
10874 M END
10875 > <reactant_uuid> (174)
10876 750ca5e7-72f2-42cc-a402-2ba5b1f1a686
10877
10878 > <source_uuid> (174)
10879 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10880
10881 > <EmbedRMS> (174)
10882 0.09761672517112815
10883
10884 > <SourceMolNum> (174)
10885 87
10886
10887 > <ConformerNum> (174)
10888 2
10889
10890 $$$$
10891
10892 RDKit 3D
10893
10894 21 22 0 0 0 0 0 0 0 0999 V2000
10895 4.3822 2.2440 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
10896 4.8882 1.0487 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
10897 6.2746 0.8102 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
10898 7.1535 1.6568 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0
10899 6.7742 -0.3060 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
10900 5.9081 -1.2083 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
10901 6.4327 -2.3594 -0.8571 N 0 0 0 0 0 4 0 0 0 0 0 0
10902 5.6674 -3.1691 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
10903 7.7889 -2.5895 -0.9018 O 0 0 0 0 0 1 0 0 0 0 0 0
10904 4.5255 -0.9652 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
10905 4.0017 0.1587 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
10906 2.5358 0.3691 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
10907 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
10908 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0
10909 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
10910 -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
10911 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
10912 -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
10913 -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
10914 -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
10915 -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
10916 1 2 1 0
10917 2 3 2 0
10918 3 4 1 0
10919 3 5 1 0
10920 5 6 2 0
10921 6 7 1 0
10922 7 8 2 0
10923 7 9 1 0
10924 6 10 1 0
10925 10 11 2 0
10926 11 12 1 0
10927 12 13 2 0
10928 12 14 1 0
10929 14 15 1 0
10930 15 16 2 0
10931 16 17 1 0
10932 17 18 2 0
10933 18 19 1 0
10934 18 20 1 0
10935 20 21 2 0
10936 11 2 1 0
10937 21 15 1 0
10938 M CHG 2 7 1 9 -1
10939 M END
10940 > <reactant_uuid> (175)
10941 8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4
10942
10943 > <source_uuid> (175)
10944 33509b1f-56f4-4a43-bc9f-5aea174b9dad
10945
10946 > <EmbedRMS> (175)
10947 0.0998195877725791
10948
10949 > <SourceMolNum> (175)
10950 88
10951
10952 > <ConformerNum> (175)
10953 1
10954
10955 $$$$
10956
10957 RDKit 3D
10958
10959 21 22 0 0 0 0 0 0 0 0999 V2000
10960 4.3822 2.2440 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
10961 4.8882 1.0487 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
10962 6.2746 0.8102 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
10963 7.1535 1.6568 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0
10964 6.7742 -0.3060 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
10965 5.9081 -1.2083 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
10966 6.4327 -2.3594 -0.8571 N 0 0 0 0 0 4 0 0 0 0 0 0
10967 5.6674 -3.1691 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0
10968 7.7889 -2.5895 -0.9018 O 0 0 0 0 0 1 0 0 0 0 0 0
10969 4.5255 -0.9652 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
10970 4.0017 0.1587 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
10971 2.5358 0.3691 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
10972 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
10973 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0
10974 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
10975 -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
10976 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
10977 -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
10978 -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
10979 -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
10980 -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
10981 1 2 1 0
10982 2 3 2 0
10983 3 4 1 0
10984 3 5 1 0
10985 5 6 2 0
10986 6 7 1 0
10987 7 8 2 0
10988 7 9 1 0
10989 6 10 1 0
10990 10 11 2 0
10991 11 12 1 0
10992 12 13 2 0
10993 12 14 1 0
10994 14 15 1 0
10995 15 16 2 0
10996 16 17 1 0
10997 17 18 2 0
10998 18 19 1 0
10999 18 20 1 0
11000 20 21 2 0
11001 11 2 1 0
11002 21 15 1 0
11003 M CHG 2 7 1 9 -1
11004 M END
11005 > <reactant_uuid> (176)
11006 8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4
11007
11008 > <source_uuid> (176)
11009 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11010
11011 > <EmbedRMS> (176)
11012 0.0998195877725791
11013
11014 > <SourceMolNum> (176)
11015 88
11016
11017 > <ConformerNum> (176)
11018 2
11019
11020 $$$$
11021
11022 RDKit 3D
11023
11024 21 22 0 0 0 0 0 0 0 0999 V2000
11025 4.1722 1.1739 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
11026 4.7919 0.5309 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
11027 6.1789 0.2961 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
11028 6.9709 0.6508 -1.5858 F 0 0 0 0 0 0 0 0 0 0 0 0
11029 6.7645 -0.3166 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
11030 5.9880 -0.6809 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
11031 4.6077 -0.4305 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
11032 3.8590 -0.7562 2.8643 N 0 0 0 0 0 4 0 0 0 0 0 0
11033 2.9237 -0.0239 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
11034 4.2792 -1.7776 3.6851 O 0 0 0 0 0 1 0 0 0 0 0 0
11035 3.9957 0.1655 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
11036 2.5342 0.3650 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
11037 2.0665 1.5369 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
11038 1.6538 -0.7552 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
11039 0.2541 -0.6263 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
11040 -0.1931 -0.0615 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
11041 -1.5078 0.3804 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
11042 -2.4160 0.0955 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
11043 -3.6858 0.6620 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
11044 -2.0249 -0.7175 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
11045 -0.6766 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
11046 1 2 1 0
11047 2 3 2 0
11048 3 4 1 0
11049 3 5 1 0
11050 5 6 2 0
11051 6 7 1 0
11052 7 8 1 0
11053 8 9 2 0
11054 8 10 1 0
11055 7 11 2 0
11056 11 12 1 0
11057 12 13 2 0
11058 12 14 1 0
11059 14 15 1 0
11060 15 16 2 0
11061 16 17 1 0
11062 17 18 2 0
11063 18 19 1 0
11064 18 20 1 0
11065 20 21 2 0
11066 11 2 1 0
11067 21 15 1 0
11068 M CHG 2 8 1 10 -1
11069 M END
11070 > <reactant_uuid> (177)
11071 3f173380-73d2-4980-9611-6630087b1465
11072
11073 > <source_uuid> (177)
11074 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11075
11076 > <EmbedRMS> (177)
11077 0.099488901386616
11078
11079 > <SourceMolNum> (177)
11080 89
11081
11082 > <ConformerNum> (177)
11083 1
11084
11085 $$$$
11086
11087 RDKit 3D
11088
11089 21 22 0 0 0 0 0 0 0 0999 V2000
11090 4.1722 1.1739 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
11091 4.7919 0.5309 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
11092 6.1789 0.2961 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
11093 6.9709 0.6508 -1.5858 F 0 0 0 0 0 0 0 0 0 0 0 0
11094 6.7645 -0.3166 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
11095 5.9880 -0.6809 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
11096 4.6077 -0.4305 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
11097 3.8590 -0.7562 2.8643 N 0 0 0 0 0 4 0 0 0 0 0 0
11098 2.9237 -0.0239 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0
11099 4.2792 -1.7776 3.6851 O 0 0 0 0 0 1 0 0 0 0 0 0
11100 3.9957 0.1655 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
11101 2.5342 0.3650 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
11102 2.0665 1.5369 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0
11103 1.6538 -0.7552 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0
11104 0.2541 -0.6263 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
11105 -0.1931 -0.0615 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
11106 -1.5078 0.3804 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
11107 -2.4160 0.0955 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
11108 -3.6858 0.6620 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0
11109 -2.0249 -0.7175 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
11110 -0.6766 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
11111 1 2 1 0
11112 2 3 2 0
11113 3 4 1 0
11114 3 5 1 0
11115 5 6 2 0
11116 6 7 1 0
11117 7 8 1 0
11118 8 9 2 0
11119 8 10 1 0
11120 7 11 2 0
11121 11 12 1 0
11122 12 13 2 0
11123 12 14 1 0
11124 14 15 1 0
11125 15 16 2 0
11126 16 17 1 0
11127 17 18 2 0
11128 18 19 1 0
11129 18 20 1 0
11130 20 21 2 0
11131 11 2 1 0
11132 21 15 1 0
11133 M CHG 2 8 1 10 -1
11134 M END
11135 > <reactant_uuid> (178)
11136 3f173380-73d2-4980-9611-6630087b1465
11137
11138 > <source_uuid> (178)
11139 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11140
11141 > <EmbedRMS> (178)
11142 0.099488901386616
11143
11144 > <SourceMolNum> (178)
11145 89
11146
11147 > <ConformerNum> (178)
11148 2
11149
11150 $$$$
11151
11152 RDKit 3D
11153
11154 21 22 0 0 0 0 0 0 0 0999 V2000
11155 7.2481 1.8313 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
11156 6.2797 0.8745 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
11157 6.7788 -0.2561 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
11158 5.9099 -1.1768 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
11159 6.4059 -2.2691 -0.7904 F 0 0 0 0 0 0 0 0 0 0 0 0
11160 4.5327 -0.9733 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
11161 4.0008 0.1610 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
11162 2.5360 0.3683 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
11163 2.0590 1.5368 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
11164 1.6550 -0.7525 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
11165 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
11166 -0.1953 -0.0604 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
11167 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
11168 -2.4171 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
11169 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
11170 -2.0234 -0.7223 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
11171 -0.6750 -1.0474 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
11172 4.8810 1.0961 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
11173 4.3594 2.2272 1.8543 N 0 0 0 0 0 4 0 0 0 0 0 0
11174 4.7335 3.3832 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
11175 3.4620 2.0411 2.8803 O 0 0 0 0 0 1 0 0 0 0 0 0
11176 1 2 1 0
11177 2 3 2 0
11178 3 4 1 0
11179 4 5 1 0
11180 4 6 2 0
11181 6 7 1 0
11182 7 8 1 0
11183 8 9 2 0
11184 8 10 1 0
11185 10 11 1 0
11186 11 12 2 0
11187 12 13 1 0
11188 13 14 2 0
11189 14 15 1 0
11190 14 16 1 0
11191 16 17 2 0
11192 7 18 2 0
11193 18 19 1 0
11194 19 20 2 0
11195 19 21 1 0
11196 18 2 1 0
11197 17 11 1 0
11198 M CHG 2 19 1 21 -1
11199 M END
11200 > <reactant_uuid> (179)
11201 57c24845-2684-4032-85aa-d42fb2cdd9ec
11202
11203 > <source_uuid> (179)
11204 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11205
11206 > <EmbedRMS> (179)
11207 0.10030078291867485
11208
11209 > <SourceMolNum> (179)
11210 90
11211
11212 > <ConformerNum> (179)
11213 1
11214
11215 $$$$
11216
11217 RDKit 3D
11218
11219 21 22 0 0 0 0 0 0 0 0999 V2000
11220 7.2481 1.8313 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
11221 6.2797 0.8745 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
11222 6.7788 -0.2561 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
11223 5.9099 -1.1768 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
11224 6.4059 -2.2691 -0.7904 F 0 0 0 0 0 0 0 0 0 0 0 0
11225 4.5327 -0.9733 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
11226 4.0008 0.1610 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
11227 2.5360 0.3683 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
11228 2.0590 1.5368 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
11229 1.6550 -0.7525 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0
11230 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
11231 -0.1953 -0.0604 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
11232 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
11233 -2.4171 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
11234 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
11235 -2.0234 -0.7223 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
11236 -0.6750 -1.0474 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
11237 4.8810 1.0961 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
11238 4.3594 2.2272 1.8543 N 0 0 0 0 0 4 0 0 0 0 0 0
11239 4.7335 3.3832 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0
11240 3.4620 2.0411 2.8803 O 0 0 0 0 0 1 0 0 0 0 0 0
11241 1 2 1 0
11242 2 3 2 0
11243 3 4 1 0
11244 4 5 1 0
11245 4 6 2 0
11246 6 7 1 0
11247 7 8 1 0
11248 8 9 2 0
11249 8 10 1 0
11250 10 11 1 0
11251 11 12 2 0
11252 12 13 1 0
11253 13 14 2 0
11254 14 15 1 0
11255 14 16 1 0
11256 16 17 2 0
11257 7 18 2 0
11258 18 19 1 0
11259 19 20 2 0
11260 19 21 1 0
11261 18 2 1 0
11262 17 11 1 0
11263 M CHG 2 19 1 21 -1
11264 M END
11265 > <reactant_uuid> (180)
11266 57c24845-2684-4032-85aa-d42fb2cdd9ec
11267
11268 > <source_uuid> (180)
11269 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11270
11271 > <EmbedRMS> (180)
11272 0.10030078291867485
11273
11274 > <SourceMolNum> (180)
11275 90
11276
11277 > <ConformerNum> (180)
11278 2
11279
11280 $$$$
11281
11282 RDKit 3D
11283
11284 22 23 0 0 0 0 0 0 0 0999 V2000
11285 10.6032 -0.1426 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
11286 9.1283 0.2506 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
11287 8.5010 -0.3188 3.2762 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11288 8.2869 -0.3131 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
11289 8.8438 -0.8567 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
11290 6.8097 -0.1826 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
11291 6.2343 1.0613 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
11292 4.8503 1.2355 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
11293 4.0035 0.1678 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
11294 2.5371 0.3641 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
11295 2.0604 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
11296 1.6532 -0.7536 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
11297 0.2537 -0.6266 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
11298 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
11299 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
11300 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
11301 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
11302 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
11303 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
11304 4.5730 -1.0782 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
11305 5.9635 -1.2689 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
11306 6.4868 -2.5802 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
11307 1 2 1 0
11308 2 3 1 0
11309 2 4 1 0
11310 4 5 2 0
11311 4 6 1 0
11312 6 7 2 0
11313 7 8 1 0
11314 8 9 2 0
11315 9 10 1 0
11316 10 11 2 0
11317 10 12 1 0
11318 12 13 1 0
11319 13 14 2 0
11320 14 15 1 0
11321 15 16 2 0
11322 16 17 1 0
11323 16 18 1 0
11324 18 19 2 0
11325 9 20 1 0
11326 20 21 2 0
11327 21 22 1 0
11328 21 6 1 0
11329 19 13 1 0
11330 M END
11331 > <reactant_uuid> (181)
11332 2cf53a7b-a942-43c1-a30c-0d0dfe3468d8
11333
11334 > <source_uuid> (181)
11335 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11336
11337 > <EmbedRMS> (181)
11338 0.09852816970202469
11339
11340 > <SourceMolNum> (181)
11341 91
11342
11343 > <ConformerNum> (181)
11344 1
11345
11346 $$$$
11347
11348 RDKit 3D
11349
11350 22 23 0 0 0 0 0 0 0 0999 V2000
11351 10.6032 -0.1426 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
11352 9.1283 0.2506 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
11353 8.5010 -0.3188 3.2762 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11354 8.2869 -0.3131 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
11355 8.8438 -0.8567 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0
11356 6.8097 -0.1826 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
11357 6.2343 1.0613 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
11358 4.8503 1.2355 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
11359 4.0035 0.1678 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
11360 2.5371 0.3641 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
11361 2.0604 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
11362 1.6532 -0.7536 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0
11363 0.2537 -0.6266 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
11364 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
11365 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
11366 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
11367 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
11368 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
11369 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
11370 4.5730 -1.0782 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
11371 5.9635 -1.2689 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
11372 6.4868 -2.5802 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
11373 1 2 1 0
11374 2 3 1 0
11375 2 4 1 0
11376 4 5 2 0
11377 4 6 1 0
11378 6 7 2 0
11379 7 8 1 0
11380 8 9 2 0
11381 9 10 1 0
11382 10 11 2 0
11383 10 12 1 0
11384 12 13 1 0
11385 13 14 2 0
11386 14 15 1 0
11387 15 16 2 0
11388 16 17 1 0
11389 16 18 1 0
11390 18 19 2 0
11391 9 20 1 0
11392 20 21 2 0
11393 21 22 1 0
11394 21 6 1 0
11395 19 13 1 0
11396 M END
11397 > <reactant_uuid> (182)
11398 2cf53a7b-a942-43c1-a30c-0d0dfe3468d8
11399
11400 > <source_uuid> (182)
11401 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11402
11403 > <EmbedRMS> (182)
11404 0.09852816970202469
11405
11406 > <SourceMolNum> (182)
11407 91
11408
11409 > <ConformerNum> (182)
11410 2
11411
11412 $$$$
11413
11414 RDKit 3D
11415
11416 22 23 0 0 0 0 0 0 0 0999 V2000
11417 4.2333 4.6187 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
11418 5.0089 3.5668 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
11419 5.0791 4.0769 0.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11420 4.3909 2.1886 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
11421 3.4701 1.9698 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
11422 4.8859 1.0624 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
11423 6.2725 0.8458 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
11424 6.7796 -0.2489 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11425 5.9126 -1.1520 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
11426 6.4354 -2.2758 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0
11427 4.5304 -0.9447 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
11428 4.0004 0.1603 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
11429 2.5356 0.3687 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
11430 2.0590 1.5373 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
11431 1.6551 -0.7525 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
11432 0.2546 -0.6262 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
11433 -0.1952 -0.0603 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
11434 -1.5114 0.3805 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
11435 -2.4170 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
11436 -3.6829 0.6686 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
11437 -2.0232 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
11438 -0.6748 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
11439 1 2 1 0
11440 2 3 1 0
11441 2 4 1 0
11442 4 5 2 0
11443 4 6 1 0
11444 6 7 2 0
11445 7 8 1 0
11446 8 9 2 0
11447 9 10 1 0
11448 9 11 1 0
11449 11 12 2 0
11450 12 13 1 0
11451 13 14 2 0
11452 13 15 1 0
11453 15 16 1 0
11454 16 17 2 0
11455 17 18 1 0
11456 18 19 2 0
11457 19 20 1 0
11458 19 21 1 0
11459 21 22 2 0
11460 12 6 1 0
11461 22 16 1 0
11462 M END
11463 > <reactant_uuid> (183)
11464 3b7018fc-2ce3-4c44-9a60-c7924fd56af0
11465
11466 > <source_uuid> (183)
11467 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11468
11469 > <EmbedRMS> (183)
11470 0.10055473735156038
11471
11472 > <SourceMolNum> (183)
11473 92
11474
11475 > <ConformerNum> (183)
11476 1
11477
11478 $$$$
11479
11480 RDKit 3D
11481
11482 22 23 0 0 0 0 0 0 0 0999 V2000
11483 4.2333 4.6187 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0
11484 5.0089 3.5668 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
11485 5.0791 4.0769 0.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11486 4.3909 2.1886 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
11487 3.4701 1.9698 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
11488 4.8859 1.0624 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
11489 6.2725 0.8458 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
11490 6.7796 -0.2489 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
11491 5.9126 -1.1520 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
11492 6.4354 -2.2758 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0
11493 4.5304 -0.9447 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
11494 4.0004 0.1603 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
11495 2.5356 0.3687 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
11496 2.0590 1.5373 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0
11497 1.6551 -0.7525 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0
11498 0.2546 -0.6262 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
11499 -0.1952 -0.0603 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
11500 -1.5114 0.3805 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
11501 -2.4170 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
11502 -3.6829 0.6686 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
11503 -2.0232 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
11504 -0.6748 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
11505 1 2 1 0
11506 2 3 1 0
11507 2 4 1 0
11508 4 5 2 0
11509 4 6 1 0
11510 6 7 2 0
11511 7 8 1 0
11512 8 9 2 0
11513 9 10 1 0
11514 9 11 1 0
11515 11 12 2 0
11516 12 13 1 0
11517 13 14 2 0
11518 13 15 1 0
11519 15 16 1 0
11520 16 17 2 0
11521 17 18 1 0
11522 18 19 2 0
11523 19 20 1 0
11524 19 21 1 0
11525 21 22 2 0
11526 12 6 1 0
11527 22 16 1 0
11528 M END
11529 > <reactant_uuid> (184)
11530 3b7018fc-2ce3-4c44-9a60-c7924fd56af0
11531
11532 > <source_uuid> (184)
11533 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11534
11535 > <EmbedRMS> (184)
11536 0.10055473735156038
11537
11538 > <SourceMolNum> (184)
11539 92
11540
11541 > <ConformerNum> (184)
11542 2
11543
11544 $$$$
11545
11546 RDKit 3D
11547
11548 22 23 0 0 0 0 0 0 0 0999 V2000
11549 8.1999 1.1199 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
11550 7.0165 1.6581 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
11551 5.9754 1.8820 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
11552 7.1074 1.9207 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
11553 6.6836 3.6207 -0.5447 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11554 6.2272 0.9606 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
11555 6.8044 -0.1113 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
11556 6.0015 -1.0208 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
11557 6.6026 -2.0964 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0
11558 4.6084 -0.8715 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
11559 4.0071 0.1787 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
11560 2.5388 0.3585 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
11561 2.0621 1.5280 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
11562 1.6513 -0.7607 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
11563 0.2525 -0.6238 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
11564 -0.1937 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
11565 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
11566 -2.4171 0.0963 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
11567 -3.6869 0.6627 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
11568 -2.0267 -0.7168 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
11569 -0.6788 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
11570 4.8270 1.0928 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
11571 1 2 1 0
11572 2 3 2 0
11573 2 4 1 0
11574 4 5 1 0
11575 4 6 1 0
11576 6 7 2 0
11577 7 8 1 0
11578 8 9 1 0
11579 8 10 2 0
11580 10 11 1 0
11581 11 12 1 0
11582 12 13 2 0
11583 12 14 1 0
11584 14 15 1 0
11585 15 16 2 0
11586 16 17 1 0
11587 17 18 2 0
11588 18 19 1 0
11589 18 20 1 0
11590 20 21 2 0
11591 11 22 2 0
11592 22 6 1 0
11593 21 15 1 0
11594 M END
11595 > <reactant_uuid> (185)
11596 e4839cff-3b3b-42e6-ada1-ef047c77d849
11597
11598 > <source_uuid> (185)
11599 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11600
11601 > <EmbedRMS> (185)
11602 0.10198671560079779
11603
11604 > <SourceMolNum> (185)
11605 93
11606
11607 > <ConformerNum> (185)
11608 1
11609
11610 $$$$
11611
11612 RDKit 3D
11613
11614 22 23 0 0 0 0 0 0 0 0999 V2000
11615 8.1999 1.1199 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
11616 7.0165 1.6581 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
11617 5.9754 1.8820 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0
11618 7.1074 1.9207 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
11619 6.6836 3.6207 -0.5447 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11620 6.2272 0.9606 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
11621 6.8044 -0.1113 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
11622 6.0015 -1.0208 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
11623 6.6026 -2.0964 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0
11624 4.6084 -0.8715 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
11625 4.0071 0.1787 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0
11626 2.5388 0.3585 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
11627 2.0621 1.5280 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
11628 1.6513 -0.7607 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0
11629 0.2525 -0.6238 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
11630 -0.1937 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0
11631 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
11632 -2.4171 0.0963 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
11633 -3.6869 0.6627 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
11634 -2.0267 -0.7168 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
11635 -0.6788 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
11636 4.8270 1.0928 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
11637 1 2 1 0
11638 2 3 2 0
11639 2 4 1 0
11640 4 5 1 0
11641 4 6 1 0
11642 6 7 2 0
11643 7 8 1 0
11644 8 9 1 0
11645 8 10 2 0
11646 10 11 1 0
11647 11 12 1 0
11648 12 13 2 0
11649 12 14 1 0
11650 14 15 1 0
11651 15 16 2 0
11652 16 17 1 0
11653 17 18 2 0
11654 18 19 1 0
11655 18 20 1 0
11656 20 21 2 0
11657 11 22 2 0
11658 22 6 1 0
11659 21 15 1 0
11660 M END
11661 > <reactant_uuid> (186)
11662 e4839cff-3b3b-42e6-ada1-ef047c77d849
11663
11664 > <source_uuid> (186)
11665 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11666
11667 > <EmbedRMS> (186)
11668 0.10198671560079779
11669
11670 > <SourceMolNum> (186)
11671 93
11672
11673 > <ConformerNum> (186)
11674 2
11675
11676 $$$$
11677
11678 RDKit 3D
11679
11680 20 22 0 0 0 0 0 0 0 0999 V2000
11681 2.0642 1.5291 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
11682 2.5387 0.3591 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
11683 1.6522 -0.7603 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0
11684 0.2528 -0.6234 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
11685 -0.1969 -0.0587 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
11686 -1.5130 0.3814 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
11687 -2.4181 0.0939 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
11688 -3.6841 0.6686 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
11689 -2.0239 -0.7217 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
11690 -0.6753 -1.0462 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
11691 4.0035 0.1781 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
11692 4.8461 1.0391 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
11693 6.2501 0.8816 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
11694 6.8376 -0.1288 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
11695 5.9903 -0.9523 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
11696 6.3356 -1.9487 2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
11697 5.1262 -2.3665 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
11698 4.9161 -3.7925 3.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0
11699 4.1113 -1.6874 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
11700 4.6341 -0.8047 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
11701 1 2 2 0
11702 2 3 1 0
11703 3 4 1 0
11704 4 5 2 0
11705 5 6 1 0
11706 6 7 2 0
11707 7 8 1 0
11708 7 9 1 0
11709 9 10 2 0
11710 2 11 1 0
11711 11 12 2 0
11712 12 13 1 0
11713 13 14 2 0
11714 14 15 1 0
11715 15 16 1 0
11716 16 17 2 0
11717 17 18 1 0
11718 17 19 1 0
11719 19 20 1 0
11720 10 4 1 0
11721 20 11 1 0
11722 20 15 2 0
11723 M END
11724 > <reactant_uuid> (187)
11725 5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3
11726
11727 > <source_uuid> (187)
11728 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11729
11730 > <EmbedRMS> (187)
11731 0.10256242584254886
11732
11733 > <SourceMolNum> (187)
11734 94
11735
11736 > <ConformerNum> (187)
11737 1
11738
11739 $$$$
11740
11741 RDKit 3D
11742
11743 20 22 0 0 0 0 0 0 0 0999 V2000
11744 2.0642 1.5291 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0
11745 2.5387 0.3591 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
11746 1.6522 -0.7603 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0
11747 0.2528 -0.6234 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
11748 -0.1969 -0.0587 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
11749 -1.5130 0.3814 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
11750 -2.4181 0.0939 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
11751 -3.6841 0.6686 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
11752 -2.0239 -0.7217 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
11753 -0.6753 -1.0462 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
11754 4.0035 0.1781 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
11755 4.8461 1.0391 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
11756 6.2501 0.8816 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
11757 6.8376 -0.1288 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
11758 5.9903 -0.9523 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
11759 6.3356 -1.9487 2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0
11760 5.1262 -2.3665 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
11761 4.9161 -3.7925 3.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0
11762 4.1113 -1.6874 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
11763 4.6341 -0.8047 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
11764 1 2 2 0
11765 2 3 1 0
11766 3 4 1 0
11767 4 5 2 0
11768 5 6 1 0
11769 6 7 2 0
11770 7 8 1 0
11771 7 9 1 0
11772 9 10 2 0
11773 2 11 1 0
11774 11 12 2 0
11775 12 13 1 0
11776 13 14 2 0
11777 14 15 1 0
11778 15 16 1 0
11779 16 17 2 0
11780 17 18 1 0
11781 17 19 1 0
11782 19 20 1 0
11783 10 4 1 0
11784 20 11 1 0
11785 20 15 2 0
11786 M END
11787 > <reactant_uuid> (188)
11788 5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3
11789
11790 > <source_uuid> (188)
11791 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11792
11793 > <EmbedRMS> (188)
11794 0.10256242584254886
11795
11796 > <SourceMolNum> (188)
11797 94
11798
11799 > <ConformerNum> (188)
11800 2
11801
11802 $$$$
11803
11804 RDKit 3D
11805
11806 19 20 0 0 0 0 0 0 0 0999 V2000
11807 3.8295 -1.4063 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
11808 4.6208 -0.6927 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
11809 6.0075 -0.8894 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
11810 6.7817 -0.2290 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
11811 6.1862 0.6252 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
11812 6.9854 1.2890 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
11813 4.7880 0.8102 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
11814 4.1565 1.7125 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
11815 3.9973 0.1598 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
11816 2.5338 0.3677 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
11817 2.0636 1.5389 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
11818 1.6544 -0.7511 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0
11819 0.2545 -0.6270 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
11820 -0.1924 -0.0627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
11821 -1.5072 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
11822 -2.4158 0.0953 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
11823 -3.6855 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
11824 -2.0253 -0.7177 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
11825 -0.6773 -1.0454 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
11826 1 2 1 0
11827 2 3 2 0
11828 3 4 1 0
11829 4 5 2 0
11830 5 6 1 0
11831 5 7 1 0
11832 7 8 1 0
11833 7 9 2 0
11834 9 10 1 0
11835 10 11 2 0
11836 10 12 1 0
11837 12 13 1 0
11838 13 14 2 0
11839 14 15 1 0
11840 15 16 2 0
11841 16 17 1 0
11842 16 18 1 0
11843 18 19 2 0
11844 9 2 1 0
11845 19 13 1 0
11846 M END
11847 > <reactant_uuid> (189)
11848 66753e07-fad8-4032-8585-5e14338a8a2f
11849
11850 > <source_uuid> (189)
11851 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11852
11853 > <EmbedRMS> (189)
11854 0.09790486613023586
11855
11856 > <SourceMolNum> (189)
11857 95
11858
11859 > <ConformerNum> (189)
11860 1
11861
11862 $$$$
11863
11864 RDKit 3D
11865
11866 19 20 0 0 0 0 0 0 0 0999 V2000
11867 3.8295 -1.4063 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
11868 4.6208 -0.6927 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
11869 6.0075 -0.8894 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
11870 6.7817 -0.2290 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
11871 6.1862 0.6252 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0
11872 6.9854 1.2890 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0
11873 4.7880 0.8102 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
11874 4.1565 1.7125 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
11875 3.9973 0.1598 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
11876 2.5338 0.3677 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
11877 2.0636 1.5389 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0
11878 1.6544 -0.7511 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0
11879 0.2545 -0.6270 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
11880 -0.1924 -0.0627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
11881 -1.5072 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
11882 -2.4158 0.0953 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
11883 -3.6855 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
11884 -2.0253 -0.7177 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
11885 -0.6773 -1.0454 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
11886 1 2 1 0
11887 2 3 2 0
11888 3 4 1 0
11889 4 5 2 0
11890 5 6 1 0
11891 5 7 1 0
11892 7 8 1 0
11893 7 9 2 0
11894 9 10 1 0
11895 10 11 2 0
11896 10 12 1 0
11897 12 13 1 0
11898 13 14 2 0
11899 14 15 1 0
11900 15 16 2 0
11901 16 17 1 0
11902 16 18 1 0
11903 18 19 2 0
11904 9 2 1 0
11905 19 13 1 0
11906 M END
11907 > <reactant_uuid> (190)
11908 66753e07-fad8-4032-8585-5e14338a8a2f
11909
11910 > <source_uuid> (190)
11911 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11912
11913 > <EmbedRMS> (190)
11914 0.09790486613023586
11915
11916 > <SourceMolNum> (190)
11917 95
11918
11919 > <ConformerNum> (190)
11920 2
11921
11922 $$$$
11923
11924 RDKit 3D
11925
11926 21 22 0 0 0 0 0 0 0 0999 V2000
11927 6.5862 3.1519 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
11928 7.0408 1.9382 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
11929 6.2050 0.9853 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
11930 4.8098 1.1473 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
11931 4.0018 0.1664 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
11932 2.5364 0.3650 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
11933 2.0623 1.5355 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
11934 1.6536 -0.7519 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
11935 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
11936 -0.1950 -0.0612 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
11937 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
11938 -2.4173 0.0935 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
11939 -3.6830 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
11940 -2.0247 -0.7223 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
11941 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
11942 4.6041 -0.9801 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
11943 3.7993 -1.9273 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
11944 4.2820 -3.1217 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
11945 6.0006 -1.1367 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
11946 6.7886 -0.1637 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
11947 8.1327 -0.3356 0.7410 F 0 0 0 0 0 0 0 0 0 0 0 0
11948 1 2 1 0
11949 2 3 1 0
11950 3 4 2 0
11951 4 5 1 0
11952 5 6 1 0
11953 6 7 2 0
11954 6 8 1 0
11955 8 9 1 0
11956 9 10 2 0
11957 10 11 1 0
11958 11 12 2 0
11959 12 13 1 0
11960 12 14 1 0
11961 14 15 2 0
11962 5 16 2 0
11963 16 17 1 0
11964 17 18 1 0
11965 16 19 1 0
11966 19 20 2 0
11967 20 21 1 0
11968 20 3 1 0
11969 15 9 1 0
11970 M END
11971 > <reactant_uuid> (191)
11972 9c62372c-ab58-4fde-9933-8e31693c0c1d
11973
11974 > <source_uuid> (191)
11975 33509b1f-56f4-4a43-bc9f-5aea174b9dad
11976
11977 > <EmbedRMS> (191)
11978 0.09789101843516054
11979
11980 > <SourceMolNum> (191)
11981 96
11982
11983 > <ConformerNum> (191)
11984 1
11985
11986 $$$$
11987
11988 RDKit 3D
11989
11990 21 22 0 0 0 0 0 0 0 0999 V2000
11991 6.5862 3.1519 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
11992 7.0408 1.9382 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
11993 6.2050 0.9853 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
11994 4.8098 1.1473 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
11995 4.0018 0.1664 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
11996 2.5364 0.3650 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0
11997 2.0623 1.5355 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0
11998 1.6536 -0.7519 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
11999 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
12000 -0.1950 -0.0612 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
12001 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
12002 -2.4173 0.0935 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
12003 -3.6830 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0
12004 -2.0247 -0.7223 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
12005 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
12006 4.6041 -0.9801 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
12007 3.7993 -1.9273 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0
12008 4.2820 -3.1217 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
12009 6.0006 -1.1367 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
12010 6.7886 -0.1637 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
12011 8.1327 -0.3356 0.7410 F 0 0 0 0 0 0 0 0 0 0 0 0
12012 1 2 1 0
12013 2 3 1 0
12014 3 4 2 0
12015 4 5 1 0
12016 5 6 1 0
12017 6 7 2 0
12018 6 8 1 0
12019 8 9 1 0
12020 9 10 2 0
12021 10 11 1 0
12022 11 12 2 0
12023 12 13 1 0
12024 12 14 1 0
12025 14 15 2 0
12026 5 16 2 0
12027 16 17 1 0
12028 17 18 1 0
12029 16 19 1 0
12030 19 20 2 0
12031 20 21 1 0
12032 20 3 1 0
12033 15 9 1 0
12034 M END
12035 > <reactant_uuid> (192)
12036 9c62372c-ab58-4fde-9933-8e31693c0c1d
12037
12038 > <source_uuid> (192)
12039 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12040
12041 > <EmbedRMS> (192)
12042 0.09789101843516054
12043
12044 > <SourceMolNum> (192)
12045 96
12046
12047 > <ConformerNum> (192)
12048 2
12049
12050 $$$$
12051
12052 RDKit 3D
12053
12054 21 22 0 0 0 0 0 0 0 0999 V2000
12055 8.9643 -1.0549 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
12056 8.1953 -0.2800 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
12057 6.7994 -0.1430 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
12058 6.0159 -0.7710 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
12059 4.6154 -0.6079 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
12060 3.8217 -1.1796 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
12061 4.3165 -1.9852 3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
12062 3.9984 0.1722 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
12063 2.5370 0.3617 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
12064 2.0665 1.5327 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
12065 1.6528 -0.7587 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0
12066 0.2534 -0.6245 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
12067 -0.1942 -0.0608 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
12068 -1.5089 0.3808 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
12069 -2.4166 0.0958 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
12070 -3.6866 0.6620 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
12071 -2.0251 -0.7171 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
12072 -0.6766 -1.0441 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
12073 4.7885 0.8128 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
12074 6.1746 0.6519 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
12075 6.9163 1.2702 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0
12076 1 2 1 0
12077 2 3 1 0
12078 3 4 2 0
12079 4 5 1 0
12080 5 6 1 0
12081 6 7 1 0
12082 5 8 2 0
12083 8 9 1 0
12084 9 10 2 0
12085 9 11 1 0
12086 11 12 1 0
12087 12 13 2 0
12088 13 14 1 0
12089 14 15 2 0
12090 15 16 1 0
12091 15 17 1 0
12092 17 18 2 0
12093 8 19 1 0
12094 19 20 2 0
12095 20 21 1 0
12096 20 3 1 0
12097 18 12 1 0
12098 M END
12099 > <reactant_uuid> (193)
12100 8fbbe910-b631-47d3-9395-61573276905a
12101
12102 > <source_uuid> (193)
12103 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12104
12105 > <EmbedRMS> (193)
12106 0.10145832122266188
12107
12108 > <SourceMolNum> (193)
12109 97
12110
12111 > <ConformerNum> (193)
12112 1
12113
12114 $$$$
12115
12116 RDKit 3D
12117
12118 21 22 0 0 0 0 0 0 0 0999 V2000
12119 8.9643 -1.0549 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
12120 8.1953 -0.2800 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
12121 6.7994 -0.1430 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
12122 6.0159 -0.7710 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
12123 4.6154 -0.6079 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
12124 3.8217 -1.1796 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0
12125 4.3165 -1.9852 3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
12126 3.9984 0.1722 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0
12127 2.5370 0.3617 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
12128 2.0665 1.5327 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
12129 1.6528 -0.7587 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0
12130 0.2534 -0.6245 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
12131 -0.1942 -0.0608 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0
12132 -1.5089 0.3808 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
12133 -2.4166 0.0958 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
12134 -3.6866 0.6620 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
12135 -2.0251 -0.7171 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
12136 -0.6766 -1.0441 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
12137 4.7885 0.8128 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
12138 6.1746 0.6519 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
12139 6.9163 1.2702 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0
12140 1 2 1 0
12141 2 3 1 0
12142 3 4 2 0
12143 4 5 1 0
12144 5 6 1 0
12145 6 7 1 0
12146 5 8 2 0
12147 8 9 1 0
12148 9 10 2 0
12149 9 11 1 0
12150 11 12 1 0
12151 12 13 2 0
12152 13 14 1 0
12153 14 15 2 0
12154 15 16 1 0
12155 15 17 1 0
12156 17 18 2 0
12157 8 19 1 0
12158 19 20 2 0
12159 20 21 1 0
12160 20 3 1 0
12161 18 12 1 0
12162 M END
12163 > <reactant_uuid> (194)
12164 8fbbe910-b631-47d3-9395-61573276905a
12165
12166 > <source_uuid> (194)
12167 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12168
12169 > <EmbedRMS> (194)
12170 0.10145832122266188
12171
12172 > <SourceMolNum> (194)
12173 97
12174
12175 > <ConformerNum> (194)
12176 2
12177
12178 $$$$
12179
12180 RDKit 3D
12181
12182 21 22 0 0 0 0 0 0 0 0999 V2000
12183 8.5162 1.6337 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
12184 7.0990 1.7520 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
12185 6.2498 0.8537 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
12186 6.7742 -0.2727 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
12187 5.9356 -1.1629 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
12188 4.5606 -0.9517 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
12189 3.7784 -1.8192 -0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0
12190 4.0018 0.1617 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
12191 2.5360 0.3671 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
12192 2.0597 1.5363 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
12193 1.6541 -0.7518 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
12194 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
12195 -0.1925 -0.0624 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
12196 -1.5073 0.3800 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
12197 -2.4161 0.0956 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
12198 -3.6857 0.6625 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
12199 -2.0260 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
12200 -0.6781 -1.0451 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
12201 4.8450 1.0744 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
12202 4.2329 2.1610 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
12203 4.8813 3.1852 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
12204 1 2 1 0
12205 2 3 1 0
12206 3 4 2 0
12207 4 5 1 0
12208 5 6 2 0
12209 6 7 1 0
12210 6 8 1 0
12211 8 9 1 0
12212 9 10 2 0
12213 9 11 1 0
12214 11 12 1 0
12215 12 13 2 0
12216 13 14 1 0
12217 14 15 2 0
12218 15 16 1 0
12219 15 17 1 0
12220 17 18 2 0
12221 8 19 2 0
12222 19 20 1 0
12223 20 21 1 0
12224 19 3 1 0
12225 18 12 1 0
12226 M END
12227 > <reactant_uuid> (195)
12228 1f6cc9ef-471e-44ca-bc5e-c4708ed411dd
12229
12230 > <source_uuid> (195)
12231 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12232
12233 > <EmbedRMS> (195)
12234 0.09848466285237444
12235
12236 > <SourceMolNum> (195)
12237 98
12238
12239 > <ConformerNum> (195)
12240 1
12241
12242 $$$$
12243
12244 RDKit 3D
12245
12246 21 22 0 0 0 0 0 0 0 0999 V2000
12247 8.5162 1.6337 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
12248 7.0990 1.7520 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
12249 6.2498 0.8537 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
12250 6.7742 -0.2727 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0
12251 5.9356 -1.1629 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
12252 4.5606 -0.9517 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
12253 3.7784 -1.8192 -0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0
12254 4.0018 0.1617 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
12255 2.5360 0.3671 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
12256 2.0597 1.5363 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0
12257 1.6541 -0.7518 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
12258 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
12259 -0.1925 -0.0624 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
12260 -1.5073 0.3800 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
12261 -2.4161 0.0956 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
12262 -3.6857 0.6625 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
12263 -2.0260 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
12264 -0.6781 -1.0451 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
12265 4.8450 1.0744 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
12266 4.2329 2.1610 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0
12267 4.8813 3.1852 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
12268 1 2 1 0
12269 2 3 1 0
12270 3 4 2 0
12271 4 5 1 0
12272 5 6 2 0
12273 6 7 1 0
12274 6 8 1 0
12275 8 9 1 0
12276 9 10 2 0
12277 9 11 1 0
12278 11 12 1 0
12279 12 13 2 0
12280 13 14 1 0
12281 14 15 2 0
12282 15 16 1 0
12283 15 17 1 0
12284 17 18 2 0
12285 8 19 2 0
12286 19 20 1 0
12287 20 21 1 0
12288 19 3 1 0
12289 18 12 1 0
12290 M END
12291 > <reactant_uuid> (196)
12292 1f6cc9ef-471e-44ca-bc5e-c4708ed411dd
12293
12294 > <source_uuid> (196)
12295 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12296
12297 > <EmbedRMS> (196)
12298 0.09848466285237444
12299
12300 > <SourceMolNum> (196)
12301 98
12302
12303 > <ConformerNum> (196)
12304 2
12305
12306 $$$$
12307
12308 RDKit 3D
12309
12310 21 23 0 0 0 0 0 0 0 0999 V2000
12311 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
12312 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
12313 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
12314 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
12315 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
12316 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
12317 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
12318 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
12319 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
12320 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
12321 4.0030 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
12322 4.8608 1.2618 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
12323 6.2577 1.0951 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
12324 6.7622 -0.1676 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
12325 8.0047 -0.5660 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
12326 7.9588 -1.8471 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
12327 9.1730 -2.7039 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
12328 9.5478 -3.4334 1.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12329 6.6959 -2.3168 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
12330 5.9565 -1.2194 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
12331 4.5706 -1.0974 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
12332 1 2 2 0
12333 2 3 1 0
12334 3 4 1 0
12335 4 5 2 0
12336 5 6 1 0
12337 6 7 2 0
12338 7 8 1 0
12339 7 9 1 0
12340 9 10 2 0
12341 2 11 1 0
12342 11 12 2 0
12343 12 13 1 0
12344 13 14 2 0
12345 14 15 1 0
12346 15 16 1 0
12347 16 17 1 0
12348 17 18 1 0
12349 16 19 2 0
12350 19 20 1 0
12351 20 21 2 0
12352 10 4 1 0
12353 21 11 1 0
12354 20 14 1 0
12355 M END
12356 > <reactant_uuid> (197)
12357 ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d
12358
12359 > <source_uuid> (197)
12360 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12361
12362 > <EmbedRMS> (197)
12363 0.0991211499751241
12364
12365 > <SourceMolNum> (197)
12366 99
12367
12368 > <ConformerNum> (197)
12369 1
12370
12371 $$$$
12372
12373 RDKit 3D
12374
12375 21 23 0 0 0 0 0 0 0 0999 V2000
12376 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
12377 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
12378 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0
12379 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
12380 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
12381 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
12382 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
12383 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
12384 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0
12385 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0
12386 4.0030 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
12387 4.8608 1.2618 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
12388 6.2577 1.0951 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
12389 6.7622 -0.1676 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
12390 8.0047 -0.5660 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0
12391 7.9588 -1.8471 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
12392 9.1730 -2.7039 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
12393 9.5478 -3.4334 1.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0
12394 6.6959 -2.3168 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
12395 5.9565 -1.2194 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
12396 4.5706 -1.0974 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
12397 1 2 2 0
12398 2 3 1 0
12399 3 4 1 0
12400 4 5 2 0
12401 5 6 1 0
12402 6 7 2 0
12403 7 8 1 0
12404 7 9 1 0
12405 9 10 2 0
12406 2 11 1 0
12407 11 12 2 0
12408 12 13 1 0
12409 13 14 2 0
12410 14 15 1 0
12411 15 16 1 0
12412 16 17 1 0
12413 17 18 1 0
12414 16 19 2 0
12415 19 20 1 0
12416 20 21 2 0
12417 10 4 1 0
12418 21 11 1 0
12419 20 14 1 0
12420 M END
12421 > <reactant_uuid> (198)
12422 ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d
12423
12424 > <source_uuid> (198)
12425 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12426
12427 > <EmbedRMS> (198)
12428 0.0991211499751241
12429
12430 > <SourceMolNum> (198)
12431 99
12432
12433 > <ConformerNum> (198)
12434 2
12435
12436 $$$$
12437
12438 RDKit 3D
12439
12440 17 18 0 0 0 0 0 0 0 0999 V2000
12441 2.0615 1.5275 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
12442 2.5393 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
12443 1.6515 -0.7609 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
12444 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
12445 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
12446 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
12447 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
12448 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
12449 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
12450 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
12451 4.0084 0.1801 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
12452 4.6142 -0.8950 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
12453 6.0062 -1.0299 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
12454 6.8131 -0.0929 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
12455 8.2003 -0.2197 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
12456 6.2217 0.9827 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
12457 4.8309 1.1223 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
12458 1 2 2 0
12459 2 3 1 0
12460 3 4 1 0
12461 4 5 2 0
12462 5 6 1 0
12463 6 7 2 0
12464 7 8 1 0
12465 7 9 1 0
12466 9 10 2 0
12467 2 11 1 0
12468 11 12 2 0
12469 12 13 1 0
12470 13 14 2 0
12471 14 15 1 0
12472 14 16 1 0
12473 16 17 2 0
12474 10 4 1 0
12475 17 11 1 0
12476 M END
12477 > <reactant_uuid> (199)
12478 9750a3fa-97eb-444a-bc34-8ea1560759f4
12479
12480 > <source_uuid> (199)
12481 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12482
12483 > <EmbedRMS> (199)
12484 0.10259243646429834
12485
12486 > <SourceMolNum> (199)
12487 100
12488
12489 > <ConformerNum> (199)
12490 1
12491
12492 $$$$
12493
12494 RDKit 3D
12495
12496 17 18 0 0 0 0 0 0 0 0999 V2000
12497 2.0615 1.5275 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0
12498 2.5393 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
12499 1.6515 -0.7609 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0
12500 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
12501 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
12502 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
12503 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
12504 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0
12505 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
12506 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
12507 4.0084 0.1801 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
12508 4.6142 -0.8950 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
12509 6.0062 -1.0299 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
12510 6.8131 -0.0929 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
12511 8.2003 -0.2197 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0
12512 6.2217 0.9827 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
12513 4.8309 1.1223 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
12514 1 2 2 0
12515 2 3 1 0
12516 3 4 1 0
12517 4 5 2 0
12518 5 6 1 0
12519 6 7 2 0
12520 7 8 1 0
12521 7 9 1 0
12522 9 10 2 0
12523 2 11 1 0
12524 11 12 2 0
12525 12 13 1 0
12526 13 14 2 0
12527 14 15 1 0
12528 14 16 1 0
12529 16 17 2 0
12530 10 4 1 0
12531 17 11 1 0
12532 M END
12533 > <reactant_uuid> (200)
12534 9750a3fa-97eb-444a-bc34-8ea1560759f4
12535
12536 > <source_uuid> (200)
12537 33509b1f-56f4-4a43-bc9f-5aea174b9dad
12538
12539 > <EmbedRMS> (200)
12540 0.10259243646429834
12541
12542 > <SourceMolNum> (200)
12543 100
12544
12545 > <ConformerNum> (200)
12546 2
12547
12548 $$$$
12549
12550 gzip: outp.sdf.gz: unexpected end of file