Mercurial > repos > bgruening > ctb_im_rxn_maker
view test-data/constrained_conf_gen_output1.sdf @ 1:8ef5428fb809 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
| author | bgruening |
|---|---|
| date | Mon, 27 Jul 2020 11:31:58 -0400 |
| parents | e3c4312457b6 |
| children |
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RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 9.1252 0.5350 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 -0.3817 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -0.1676 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 0.9979 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 1.1629 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1666 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3642 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.5348 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7523 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0451 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -0.9937 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -1.9757 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 -1.1539 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 17 19 2 0 19 3 1 0 16 10 1 0 M END > <reactant_uuid> (1) df65c0e8-c7dd-492f-b1ee-c58c7e484dda > <source_uuid> (1) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (1) 0.09745244728532461 > <SourceMolNum> (1) 1 > <ConformerNum> (1) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 9.1252 0.5350 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 -0.3817 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8030 -0.1676 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 0.9979 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 1.1629 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1666 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3642 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.5348 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7523 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0451 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6065 -0.9937 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8341 -1.9757 -0.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9978 -1.1539 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 17 19 2 0 19 3 1 0 16 10 1 0 M END > <reactant_uuid> (2) df65c0e8-c7dd-492f-b1ee-c58c7e484dda > <source_uuid> (2) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (2) 0.09745244728532461 > <SourceMolNum> (2) 1 > <ConformerNum> (2) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0651 1.5337 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3626 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7566 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6253 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.0596 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 0.3810 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.0937 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 0.6687 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -0.7222 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 0.1711 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 -0.6509 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -0.7857 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 -1.8075 2.9418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 -0.0940 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 0.7259 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 0.8613 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 1.6710 -1.4228 N 0 0 0 0 0 4 0 0 0 0 0 0 3.3450 1.3351 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 2.7188 -1.9020 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 10 4 1 0 17 11 1 0 M CHG 2 18 1 20 -1 M END > <reactant_uuid> (3) 4a142b81-8e73-42e4-8a85-6e1a1f3d56ee > <source_uuid> (3) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (3) 0.0997386465999807 > <SourceMolNum> (3) 2 > <ConformerNum> (3) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0651 1.5337 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3626 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7566 0.6463 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6253 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.0596 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5122 0.3810 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.0937 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 0.6687 0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -0.7222 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 0.1711 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 -0.6509 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -0.7857 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5935 -1.8075 2.9418 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7850 -0.0940 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 0.7259 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 0.8613 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3726 1.6710 -1.4228 N 0 0 0 0 0 4 0 0 0 0 0 0 3.3450 1.3351 -2.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 2.7188 -1.9020 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 10 4 1 0 17 11 1 0 M CHG 2 18 1 20 -1 M END > <reactant_uuid> (4) 4a142b81-8e73-42e4-8a85-6e1a1f3d56ee > <source_uuid> (4) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (4) 0.0997386465999807 > <SourceMolNum> (4) 2 > <ConformerNum> (4) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.2826 -2.6007 -1.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -1.8558 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -0.9245 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -1.0735 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -2.5275 -0.8550 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 -0.1435 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 0.9397 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 1.0973 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1658 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 0.3651 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 1.5361 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -0.7513 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6268 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.0615 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3799 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 3 1 0 19 13 1 0 M END > <reactant_uuid> (5) 63559199-63e8-4c8e-9268-431287f744bb > <source_uuid> (5) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (5) 0.0973775635329866 > <SourceMolNum> (5) 3 > <ConformerNum> (5) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.2826 -2.6007 -1.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 -1.8558 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6398 -0.9245 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -1.0735 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 -2.5275 -0.8550 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.7914 -0.1435 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 0.9397 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 1.0973 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1658 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 0.3651 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0633 1.5361 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6535 -0.7513 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6268 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.0615 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3799 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 3 1 0 19 13 1 0 M END > <reactant_uuid> (6) 63559199-63e8-4c8e-9268-431287f744bb > <source_uuid> (6) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (6) 0.0973775635329866 > <SourceMolNum> (6) 3 > <ConformerNum> (6) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 7.5678 1.2290 -2.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 0.8726 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 0.4293 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -0.1821 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 -0.6033 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -0.4286 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.9363 3.2365 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 0.1683 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3635 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 1.5353 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7568 0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6253 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0611 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.7173 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -1.0445 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 0.6085 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 3 1 0 18 12 1 0 M END > <reactant_uuid> (7) 237378f5-8975-4262-acc5-936e704a784e > <source_uuid> (7) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (7) 0.10083359387862437 > <SourceMolNum> (7) 4 > <ConformerNum> (7) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 7.5678 1.2290 -2.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9379 0.8726 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 0.4293 -0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -0.1821 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0203 -0.6033 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -0.4286 1.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6728 -0.9363 3.2365 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9929 0.1683 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3635 0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 1.5353 0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7568 0.6437 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6253 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0611 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.7173 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -1.0445 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 0.6085 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 3 1 0 18 12 1 0 M END > <reactant_uuid> (8) 237378f5-8975-4262-acc5-936e704a784e > <source_uuid> (8) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (8) 0.10083359387862437 > <SourceMolNum> (8) 4 > <ConformerNum> (8) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 8.2211 -0.4012 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 -0.1888 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -1.2556 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -1.0804 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 0.1684 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 1.2414 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 1.0704 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3251 2.5869 1.3443 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 5 16 1 0 16 17 2 0 17 18 1 0 17 2 1 0 15 9 1 0 M END > <reactant_uuid> (9) e797baee-1ef0-4e16-a52b-c46cee9c3816 > <source_uuid> (9) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (9) 0.09908977877331335 > <SourceMolNum> (9) 5 > <ConformerNum> (9) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 8.2211 -0.4012 0.6212 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 -0.1888 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9572 -1.2556 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -1.0804 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 0.1684 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 1.2414 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2435 1.0704 0.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3251 2.5869 1.3443 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 5 16 1 0 16 17 2 0 17 18 1 0 17 2 1 0 15 9 1 0 M END > <reactant_uuid> (10) e797baee-1ef0-4e16-a52b-c46cee9c3816 > <source_uuid> (10) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (10) 0.09908977877331335 > <SourceMolNum> (10) 5 > <ConformerNum> (10) 2 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0656 1.5343 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3630 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7555 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6255 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.7175 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 0.1689 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -0.6290 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -0.7959 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.1628 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 -0.3105 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0061 0.3314 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 1.1148 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 1.2504 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 0.6401 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 0.8013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 1.5710 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 10 4 1 0 20 11 1 0 19 14 1 0 M END > <reactant_uuid> (11) b22bca35-9de8-4b75-a678-3407df74df63 > <source_uuid> (11) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (11) 0.09853175587575172 > <SourceMolNum> (11) 6 > <ConformerNum> (11) 1 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0656 1.5343 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3630 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7555 0.6494 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6255 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.7175 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 0.1689 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5469 -0.6290 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 -0.7959 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7858 -0.1628 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 -0.3105 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0061 0.3314 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 1.1148 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0879 1.2504 -1.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 0.6401 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8603 0.8013 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3672 1.5710 -1.4432 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 10 4 1 0 20 11 1 0 19 14 1 0 M END > <reactant_uuid> (12) b22bca35-9de8-4b75-a678-3407df74df63 > <source_uuid> (12) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (12) 0.09853175587575172 > <SourceMolNum> (12) 6 > <ConformerNum> (12) 2 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0602 1.5367 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.3673 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.7515 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.0609 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.3801 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.0934 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6689 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -0.7223 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -1.0475 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 0.1623 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -0.9321 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -1.8073 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -1.1354 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -0.2572 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2394 0.8385 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 1.7286 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 2.8072 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 2.9856 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 2.1164 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 1.0549 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 10 4 1 0 21 11 1 0 21 16 1 0 M END > <reactant_uuid> (13) ac5ad4e3-e047-4d72-aa94-cc59ef184e5b > <source_uuid> (13) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (13) 0.09867502679738899 > <SourceMolNum> (13) 7 > <ConformerNum> (13) 1 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0602 1.5367 0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 0.3673 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.7515 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.0609 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.3801 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.0934 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6689 0.1205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -0.7223 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 -1.0475 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 0.1623 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 -0.9321 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 -1.8073 -0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 -1.1354 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -0.2572 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2394 0.8385 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 1.7286 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 2.8072 2.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 2.9856 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 2.1164 1.9219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 1.0549 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 10 4 1 0 21 11 1 0 21 16 1 0 M END > <reactant_uuid> (14) ac5ad4e3-e047-4d72-aa94-cc59ef184e5b > <source_uuid> (14) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (14) 0.09867502679738899 > <SourceMolNum> (14) 7 > <ConformerNum> (14) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 7.4282 0.0788 -2.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 0.0517 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 0.0180 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -0.1900 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 -0.2181 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -0.0531 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -0.0265 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 1.8030 3.6964 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 0.1641 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.3659 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 1.5386 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -0.7540 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -0.6263 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -0.0602 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.3804 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 0.0932 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6680 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -0.7223 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 0.1989 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 3 1 0 19 13 1 0 M END > <reactant_uuid> (15) 682bbdc9-ae06-420d-a7b8-7dd5097fa58c > <source_uuid> (15) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (15) 0.09917347634195446 > <SourceMolNum> (15) 8 > <ConformerNum> (15) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 7.4282 0.0788 -2.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 0.0517 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1007 0.0180 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -0.1900 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0608 -0.2181 1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6649 -0.0531 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9449 -0.0265 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 1.8030 3.6964 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.9882 0.1641 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 0.3659 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 1.5386 0.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 -0.7540 0.6439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -0.6263 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -0.0602 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.3804 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 0.0932 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6680 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0221 -0.7223 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 0.1989 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 3 1 0 19 13 1 0 M END > <reactant_uuid> (16) 682bbdc9-ae06-420d-a7b8-7dd5097fa58c > <source_uuid> (16) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (16) 0.09917347634195446 > <SourceMolNum> (16) 8 > <ConformerNum> (16) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0655 1.5369 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 0.3651 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7507 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6268 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -0.0628 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0954 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6625 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -0.7177 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -1.0455 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 0.1638 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 1.0308 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 0.8352 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 -0.2252 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -1.0852 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8430 -2.3949 -0.8280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 -0.8887 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -1.7264 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 10 4 1 0 17 11 1 0 M END > <reactant_uuid> (17) f0a5bed1-c853-4b79-a075-80c580c90024 > <source_uuid> (17) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (17) 0.09599953941976565 > <SourceMolNum> (17) 9 > <ConformerNum> (17) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0655 1.5369 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 0.3651 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7507 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6268 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -0.0628 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0954 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6625 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -0.7177 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -1.0455 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 0.1638 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 1.0308 1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1411 0.8352 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 -0.2252 0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0228 -1.0852 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8430 -2.3949 -0.8280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 -0.8887 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -1.7264 -1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 10 4 1 0 17 11 1 0 M END > <reactant_uuid> (18) f0a5bed1-c853-4b79-a075-80c580c90024 > <source_uuid> (18) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (18) 0.09599953941976565 > <SourceMolNum> (18) 9 > <ConformerNum> (18) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 9.3745 -0.4734 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 -0.3344 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 -0.1615 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 -0.9593 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -0.7922 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.1739 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 0.3609 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 1.5307 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -0.7585 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.6244 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.0606 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.3810 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0960 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 0.6624 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -0.7171 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -1.0443 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 0.9815 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 1.9446 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 0.8086 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 17 19 2 0 19 3 1 0 16 10 1 0 M END > <reactant_uuid> (19) fb200304-faaf-4632-a4ba-abd2e7aebb08 > <source_uuid> (19) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (19) 0.10071346103380113 > <SourceMolNum> (19) 10 > <ConformerNum> (19) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 9.3745 -0.4734 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 -0.3344 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 -0.1615 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 -0.9593 1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -0.7922 1.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 0.1739 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 0.3609 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 1.5307 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -0.7585 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.6244 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.0606 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.3810 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0960 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 0.6624 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 -0.7171 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -1.0443 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 0.9815 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 1.9446 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 0.8086 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 17 19 2 0 19 3 1 0 16 10 1 0 M END > <reactant_uuid> (20) fb200304-faaf-4632-a4ba-abd2e7aebb08 > <source_uuid> (20) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (20) 0.10071346103380113 > <SourceMolNum> (20) 10 > <ConformerNum> (20) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 8.9791 -0.9693 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 -0.2798 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 -0.1432 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 0.5621 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 0.7243 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 0.1711 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.3628 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 1.5340 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7579 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6247 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -0.0594 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.0935 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 0.6682 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 -0.7220 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -1.0466 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 -0.5248 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -1.0290 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -1.4326 3.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -0.6829 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 18 19 3 0 17 20 2 0 20 3 1 0 16 10 1 0 M END > <reactant_uuid> (21) 82941378-7bf6-49b8-9e3a-f371e7606eb1 > <source_uuid> (21) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (21) 0.10176377043128523 > <SourceMolNum> (21) 11 > <ConformerNum> (21) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 8.9791 -0.9693 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 -0.2798 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 -0.1432 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1620 0.5621 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 0.7243 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 0.1711 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.3628 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 1.5340 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7579 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6247 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -0.0594 -0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.0935 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 0.6682 0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 -0.7220 1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -1.0466 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 -0.5248 1.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9023 -1.0290 2.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3127 -1.4326 3.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -0.6829 1.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 18 19 3 0 17 20 2 0 20 3 1 0 16 10 1 0 M END > <reactant_uuid> (22) 82941378-7bf6-49b8-9e3a-f371e7606eb1 > <source_uuid> (22) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (22) 0.10176377043128523 > <SourceMolNum> (22) 11 > <ConformerNum> (22) 2 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 6.6103 3.5793 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 2.5000 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9494 1.6766 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 0.8294 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8282 -0.1444 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 -0.9649 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -0.8092 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 0.1740 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 0.3613 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 1.5308 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -0.7581 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -0.6244 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.0589 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 0.3813 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 0.0939 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 0.6688 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.7219 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -1.0468 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 0.9840 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 2.2262 -1.2944 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 2 1 0 19 4 1 0 18 12 1 0 M END > <reactant_uuid> (23) 403b5659-2f1c-49bc-b3ab-bd94fdde3d05 > <source_uuid> (23) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (23) 0.1010238285060167 > <SourceMolNum> (23) 12 > <ConformerNum> (23) 1 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 6.6103 3.5793 -2.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 2.5000 -1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9494 1.6766 -0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 0.8294 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8282 -0.1444 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 -0.9649 1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 -0.8092 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 0.1740 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 0.3613 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 1.5308 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -0.7581 0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -0.6244 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.0589 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 0.3813 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 0.0939 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 0.6688 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.7219 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -1.0468 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 0.9840 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 2.2262 -1.2944 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 2 1 0 19 4 1 0 18 12 1 0 M END > <reactant_uuid> (24) 403b5659-2f1c-49bc-b3ab-bd94fdde3d05 > <source_uuid> (24) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (24) 0.1010238285060167 > <SourceMolNum> (24) 12 > <ConformerNum> (24) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0585 1.5342 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.3658 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7529 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6264 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0623 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0958 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6629 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7172 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -1.0449 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 0.1649 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 -1.0720 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -1.2725 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -2.4738 -0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7942 -0.2360 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 -0.4156 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 0.9977 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 1.2043 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 2.4131 1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (25) fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0 > <source_uuid> (25) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (25) 0.09879091579514199 > <SourceMolNum> (25) 13 > <ConformerNum> (25) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0585 1.5342 0.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.3658 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7529 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6264 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0623 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0958 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6629 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7172 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -1.0449 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 0.1649 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 -1.0720 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -1.2725 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4476 -2.4738 -0.1986 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7942 -0.2360 0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 -0.4156 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 0.9977 0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 1.2043 0.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 2.4131 1.3126 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (26) fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0 > <source_uuid> (26) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (26) 0.09879091579514199 > <SourceMolNum> (26) 13 > <ConformerNum> (26) 2 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 2.0618 1.5278 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 0.3586 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.7608 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 0.1798 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -0.8794 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9981 -1.0139 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -0.0869 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 -0.2493 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -1.0382 1.7708 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9460 0.9812 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8033 -0.8497 -0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2281 0.9671 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 1.9040 -0.8960 N 0 0 0 0 0 4 0 0 0 0 0 0 6.6535 3.0972 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0305 1.4620 -1.7075 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8282 1.1000 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 14 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 2 0 10 4 1 0 23 11 1 0 M CHG 2 20 1 22 -1 M END > <reactant_uuid> (27) 262f46ca-066c-44f4-8233-0929e73bb8a7 > <source_uuid> (27) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (27) 0.10253935229321495 > <SourceMolNum> (27) 14 > <ConformerNum> (27) 1 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 2.0618 1.5278 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 0.3586 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.7608 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 0.1798 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -0.8794 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9981 -1.0139 1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -0.0869 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3341 -0.2493 0.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -1.0382 1.7708 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9460 0.9812 0.8524 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8033 -0.8497 -0.4633 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2281 0.9671 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 1.9040 -0.8960 N 0 0 0 0 0 4 0 0 0 0 0 0 6.6535 3.0972 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0305 1.4620 -1.7075 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8282 1.1000 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 14 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 2 0 10 4 1 0 23 11 1 0 M CHG 2 20 1 22 -1 M END > <reactant_uuid> (28) 262f46ca-066c-44f4-8233-0929e73bb8a7 > <source_uuid> (28) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (28) 0.10253935229321495 > <SourceMolNum> (28) 14 > <ConformerNum> (28) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 6.4129 4.4651 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7779 3.3163 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 2.1340 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 1.0649 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7921 -0.1917 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 -1.2579 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -1.0817 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 0.1682 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 1.2417 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 4 1 0 18 12 1 0 M END > <reactant_uuid> (29) 389ce5d9-0b6e-484b-add2-696173286ba7 > <source_uuid> (29) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (29) 0.09909991971807734 > <SourceMolNum> (29) 15 > <ConformerNum> (29) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 6.4129 4.4651 1.7923 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7779 3.3163 1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 2.1340 1.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2542 1.0649 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7921 -0.1917 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 -1.2579 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -1.0817 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 0.1682 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8554 1.2417 0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 4 1 0 18 12 1 0 M END > <reactant_uuid> (30) 389ce5d9-0b6e-484b-add2-696173286ba7 > <source_uuid> (30) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (30) 0.09909991971807734 > <SourceMolNum> (30) 15 > <ConformerNum> (30) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 9.4561 -2.4578 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8541 -1.4026 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2348 -0.3166 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 -0.1816 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.2579 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -1.0821 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 1.2427 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2401 1.0654 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 1 0 18 19 2 0 19 4 1 0 17 11 1 0 M END > <reactant_uuid> (31) a5e26ae8-b372-4719-9fdb-c5edbd8abe2f > <source_uuid> (31) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (31) 0.09908994323441275 > <SourceMolNum> (31) 16 > <ConformerNum> (31) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 9.4561 -2.4578 0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8541 -1.4026 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2348 -0.3166 0.6432 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8058 -0.1816 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.2579 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -1.0821 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 1.2427 0.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2401 1.0654 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 1 0 18 19 2 0 19 4 1 0 17 11 1 0 M END > <reactant_uuid> (32) a5e26ae8-b372-4719-9fdb-c5edbd8abe2f > <source_uuid> (32) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (32) 0.09908994323441275 > <SourceMolNum> (32) 16 > <ConformerNum> (32) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 8.3000 3.9314 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 3.0708 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 3.5696 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 1.7031 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 0.8440 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 -0.2500 0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8755 -1.1276 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5059 -0.9113 1.2775 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0055 0.1696 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 0.3637 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 1.5323 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.7549 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.6254 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -0.0595 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 0.3809 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.0937 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 0.6690 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -0.7222 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 1.0397 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 2.1241 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 21 1 0 20 5 1 0 19 13 1 0 M CHG 3 6 -1 7 -1 8 -1 M END > <reactant_uuid> (33) 6fc4cd09-2c74-42cc-9575-38da9605d00b > <source_uuid> (33) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (33) 0.0988110896786019 > <SourceMolNum> (33) 17 > <ConformerNum> (33) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 8.3000 3.9314 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 3.0708 -0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 3.5696 0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2670 1.7031 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 0.8440 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 -0.2500 0.7986 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8755 -1.1276 1.3994 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5059 -0.9113 1.2775 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0055 0.1696 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 0.3637 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0598 1.5323 0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.7549 0.6509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.6254 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -0.0595 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 0.3809 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.0937 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 0.6690 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0246 -0.7222 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 1.0397 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4257 2.1241 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 21 1 0 20 5 1 0 19 13 1 0 M CHG 3 6 -1 7 -1 8 -1 M END > <reactant_uuid> (34) 6fc4cd09-2c74-42cc-9575-38da9605d00b > <source_uuid> (34) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (34) 0.0988110896786019 > <SourceMolNum> (34) 17 > <ConformerNum> (34) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.1500 0.0385 -3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -0.6628 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 -1.5513 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.7610 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 -0.8908 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 -0.1264 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 0.7889 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.9390 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 0.1644 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 0.3647 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 1.5370 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7502 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6272 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 0.3795 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.0954 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 0.6627 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -0.7177 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -1.0455 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 4 1 0 19 13 1 0 M END > <reactant_uuid> (35) c31f8da7-fe52-42e7-a6a8-1fe52ac06707 > <source_uuid> (35) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (35) 0.095946924109523 > <SourceMolNum> (35) 18 > <ConformerNum> (35) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.1500 0.0385 -3.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -0.6628 -2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9519 -1.5513 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.7610 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 -0.8908 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7851 -0.1264 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1235 0.7889 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 0.9390 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9957 0.1644 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 0.3647 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0662 1.5370 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7502 0.6565 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6272 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 0.3795 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.0954 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 0.6627 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0263 -0.7177 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -1.0455 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 4 1 0 19 13 1 0 M END > <reactant_uuid> (36) c31f8da7-fe52-42e7-a6a8-1fe52ac06707 > <source_uuid> (36) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (36) 0.095946924109523 > <SourceMolNum> (36) 18 > <ConformerNum> (36) 2 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 8.8942 -1.5450 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1990 -0.3351 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8031 -0.1903 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -1.2577 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -1.0783 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 0.1681 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 1.2381 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 1.0641 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1331 2.1088 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 3.4411 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8860 4.1808 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 3.4385 2.6905 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 4.0234 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 18 3 1 0 16 10 1 0 M END > <reactant_uuid> (37) 1e32e709-8c4c-4d83-b897-ce0afa9278cf > <source_uuid> (37) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (37) 0.09909776983468453 > <SourceMolNum> (37) 19 > <ConformerNum> (37) 1 $$$$ RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 8.8942 -1.5450 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1990 -0.3351 0.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8031 -0.1903 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -1.2577 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -1.0783 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0039 0.1681 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7536 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 1.2381 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 1.0641 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1331 2.1088 1.2292 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 3.4411 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8860 4.1808 1.8276 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 3.4385 2.6905 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 4.0234 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 18 3 1 0 16 10 1 0 M END > <reactant_uuid> (38) 1e32e709-8c4c-4d83-b897-ce0afa9278cf > <source_uuid> (38) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (38) 0.09909776983468453 > <SourceMolNum> (38) 19 > <ConformerNum> (38) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 7.7124 2.7104 -1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 1.9371 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 0.9748 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.1149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 0.1798 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3586 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 1.5277 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.7608 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 -0.8888 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -1.0258 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 -0.1005 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 -0.2495 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 5 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 3 1 0 15 9 1 0 M END > <reactant_uuid> (39) bceee27f-6e8e-435b-b382-c134becb9603 > <source_uuid> (39) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (39) 0.10254854586214607 > <SourceMolNum> (39) 20 > <ConformerNum> (39) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 7.7124 2.7104 -1.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0499 1.9371 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 0.9748 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.1149 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0081 0.1798 0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3586 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 1.5277 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.7608 0.6457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 -0.8888 1.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0028 -1.0258 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 -0.1005 0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 -0.2495 0.6043 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 5 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 3 1 0 15 9 1 0 M END > <reactant_uuid> (40) bceee27f-6e8e-435b-b382-c134becb9603 > <source_uuid> (40) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (40) 0.10254854586214607 > <SourceMolNum> (40) 20 > <ConformerNum> (40) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 9.2222 3.2931 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3335 2.0971 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 1.0362 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0860 2.1945 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 1.0697 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 -0.1852 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 -1.2533 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -1.0817 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 0.1683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 1.2430 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 5 1 0 19 13 1 0 M END > <reactant_uuid> (41) f4e4b247-6731-40e4-9f55-97755983400a > <source_uuid> (41) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (41) 0.09909084759850169 > <SourceMolNum> (41) 21 > <ConformerNum> (41) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 9.2222 3.2931 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3335 2.0971 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 1.0362 2.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0860 2.1945 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2469 1.0697 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7933 -0.1852 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 -1.2533 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 -1.0817 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 0.1683 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 1.2430 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 5 1 0 19 13 1 0 M END > <reactant_uuid> (42) f4e4b247-6731-40e4-9f55-97755983400a > <source_uuid> (42) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (42) 0.09909084759850169 > <SourceMolNum> (42) 21 > <ConformerNum> (42) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -1.0830 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.2571 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 -0.1875 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1776 -0.3851 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 1.0668 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 2.1168 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 1.2437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (43) a2ecdb48-22f3-459e-891d-85618c3baaf7 > <source_uuid> (43) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (43) 0.09909417873850115 > <SourceMolNum> (43) 22 > <ConformerNum> (43) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -1.0830 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.2571 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7982 -0.1875 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1776 -0.3851 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 1.0668 0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 2.1168 1.1977 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 1.2437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (44) a2ecdb48-22f3-459e-891d-85618c3baaf7 > <source_uuid> (44) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (44) 0.09909417873850115 > <SourceMolNum> (44) 22 > <ConformerNum> (44) 2 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 13.2669 -0.2528 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4674 0.0026 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0859 0.1586 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0239 0.0794 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3081 0.4812 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9984 -0.2956 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2535 -0.2317 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 -0.0969 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 0.9790 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 1.1184 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 0.1800 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3585 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 1.5276 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -0.8910 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -1.0275 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9529 -0.6374 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 0.1239 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 22 1 0 22 23 2 0 7 24 1 0 24 25 1 0 25 4 1 0 23 8 1 0 21 15 1 0 M END > <reactant_uuid> (45) 644e0fe8-9653-475c-a9f2-bd7525fb2895 > <source_uuid> (45) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (45) 0.10258061276266339 > <SourceMolNum> (45) 23 > <ConformerNum> (45) 1 $$$$ RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 13.2669 -0.2528 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4674 0.0026 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0859 0.1586 1.7914 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0239 0.0794 0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3081 0.4812 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9984 -0.2956 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2535 -0.2317 0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8196 -0.0969 0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2205 0.9790 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8303 1.1184 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0082 0.1800 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3585 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 1.5276 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -0.8910 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 -1.0275 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9529 -0.6374 1.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2742 0.1239 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 22 1 0 22 23 2 0 7 24 1 0 24 25 1 0 25 4 1 0 23 8 1 0 21 15 1 0 M END > <reactant_uuid> (46) 644e0fe8-9653-475c-a9f2-bd7525fb2895 > <source_uuid> (46) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (46) 0.10258061276266339 > <SourceMolNum> (46) 23 > <ConformerNum> (46) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0580 1.5372 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3701 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 -0.7517 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 -0.6260 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6684 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 0.1582 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 -0.9308 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -1.1622 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 -0.3210 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 0.7574 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 1.5766 1.9386 N 0 0 0 0 0 4 0 0 0 0 0 0 6.9766 1.9231 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 1.7895 1.4272 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8829 1.0125 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 2.5171 2.2493 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 19 20 1 0 10 4 1 0 19 11 1 0 M CHG 2 16 1 18 -1 M END > <reactant_uuid> (47) 2c97e86b-5abe-4da7-9cf2-e1a61578ac99 > <source_uuid> (47) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (47) 0.10069753912449114 > <SourceMolNum> (47) 24 > <ConformerNum> (47) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0580 1.5372 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3701 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6556 -0.7517 0.6479 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 -0.6260 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6684 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9994 0.1582 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5228 -0.9308 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8948 -1.1622 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7666 -0.3210 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2778 0.7574 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 1.5766 1.9386 N 0 0 0 0 0 4 0 0 0 0 0 0 6.9766 1.9231 3.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 1.7895 1.4272 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8829 1.0125 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2048 2.5171 2.2493 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 19 20 1 0 10 4 1 0 19 11 1 0 M CHG 2 16 1 18 -1 M END > <reactant_uuid> (48) 2c97e86b-5abe-4da7-9cf2-e1a61578ac99 > <source_uuid> (48) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (48) 0.10069753912449114 > <SourceMolNum> (48) 24 > <ConformerNum> (48) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 4.3596 1.5956 -1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 0.8090 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 0.6402 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 -0.1599 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 -0.3648 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -0.7983 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -0.6342 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.1691 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.3629 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 1.5342 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7556 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.0957 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.6623 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 -0.7175 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 2 1 0 18 12 1 0 M END > <reactant_uuid> (49) 03c1c287-a901-400f-b7e1-144459420b54 > <source_uuid> (49) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (49) 0.0986456082602065 > <SourceMolNum> (49) 25 > <ConformerNum> (49) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 4.3596 1.5956 -1.4661 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 0.8090 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 0.6402 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7830 -0.1599 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 -0.3648 0.9046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -0.7983 1.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 -0.6342 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.1691 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.3629 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 1.5342 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7556 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.0957 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.6623 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 -0.7175 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 2 1 0 18 12 1 0 M END > <reactant_uuid> (50) 03c1c287-a901-400f-b7e1-144459420b54 > <source_uuid> (50) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (50) 0.0986456082602065 > <SourceMolNum> (50) 25 > <ConformerNum> (50) 2 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 4.3804 2.0499 2.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 1.0128 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 0.8106 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 -0.2420 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1754 -0.4466 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -1.5043 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8293 -2.3635 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -2.1702 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 -1.1117 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -0.9046 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 0.1596 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.3692 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5379 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -0.7525 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6262 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6685 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 2 1 0 21 15 1 0 9 4 1 0 M END > <reactant_uuid> (51) 9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0 > <source_uuid> (51) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (51) 0.10093155777937009 > <SourceMolNum> (51) 26 > <ConformerNum> (51) 1 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 4.3804 2.0499 2.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8729 1.0128 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2595 0.8106 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 -0.2420 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1754 -0.4466 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 -1.5043 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8293 -2.3635 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -2.1702 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 -1.1117 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 -0.9046 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 0.1596 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.3692 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5379 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -0.7525 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6262 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.0603 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0933 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6685 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 2 1 0 21 15 1 0 9 4 1 0 M END > <reactant_uuid> (52) 9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0 > <source_uuid> (52) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (52) 0.10093155777937009 > <SourceMolNum> (52) 26 > <ConformerNum> (52) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.3034 1.3323 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 1.6366 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2889 3.0143 -2.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 0.8312 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 0.6783 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -0.1198 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 -0.7758 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -0.6306 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 0.1702 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.3630 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 1.5343 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7561 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6254 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.0597 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.0936 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 4 1 0 19 13 1 0 M END > <reactant_uuid> (53) 1bda08d2-8768-4747-8d24-fdddef3a8bf1 > <source_uuid> (53) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (53) 0.09949803511476528 > <SourceMolNum> (53) 27 > <ConformerNum> (53) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.3034 1.3323 -2.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 1.6366 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2889 3.0143 -2.1073 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 0.8312 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 0.6783 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -0.1198 0.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9204 -0.7758 1.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 -0.6306 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 0.1702 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.3630 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 1.5343 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7561 0.6467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6254 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1961 -0.0597 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.0936 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6835 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0473 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 4 1 0 19 13 1 0 M END > <reactant_uuid> (54) 1bda08d2-8768-4747-8d24-fdddef3a8bf1 > <source_uuid> (54) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (54) 0.09949803511476528 > <SourceMolNum> (54) 27 > <ConformerNum> (54) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 7.6548 3.3378 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 2.4235 1.2767 S 0 0 0 0 0 6 0 0 0 0 0 0 6.6188 3.3225 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 1.9203 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 1.0666 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 -0.1859 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 -1.2555 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -1.0826 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1683 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 1.2436 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 5 1 0 19 13 1 0 M END > <reactant_uuid> (55) 04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462 > <source_uuid> (55) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (55) 0.09909247956377974 > <SourceMolNum> (55) 28 > <ConformerNum> (55) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 7.6548 3.3378 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 2.4235 1.2767 S 0 0 0 0 0 6 0 0 0 0 0 0 6.6188 3.3225 2.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5799 1.9203 1.8774 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2452 1.0666 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7934 -0.1859 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9584 -1.2555 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -1.0826 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1683 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 1.2436 0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 5 1 0 19 13 1 0 M END > <reactant_uuid> (56) 04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462 > <source_uuid> (56) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (56) 0.09909247956377974 > <SourceMolNum> (56) 28 > <ConformerNum> (56) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0605 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3641 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 0.1678 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 1.2433 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 1.0642 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 2.1057 1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 -0.1856 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -1.2591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 -2.8245 -0.1107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -1.0845 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (57) be720833-54c6-469a-bb5f-7c671691e9a8 > <source_uuid> (57) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (57) 0.09855719594194774 > <SourceMolNum> (57) 29 > <ConformerNum> (57) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0605 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3641 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0033 0.1678 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 1.2433 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2411 1.0642 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 2.1057 1.1952 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7935 -0.1856 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9608 -1.2591 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 -2.8245 -0.1107 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -1.0845 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (58) be720833-54c6-469a-bb5f-7c671691e9a8 > <source_uuid> (58) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (58) 0.09855719594194774 > <SourceMolNum> (58) 29 > <ConformerNum> (58) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 6.6417 2.9557 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0825 1.8398 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.9525 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 -0.1007 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -1.0192 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 -2.1114 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -0.8656 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 0.1783 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.3588 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 1.5282 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.7605 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6239 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 1.0885 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 3 1 0 18 12 1 0 M END > <reactant_uuid> (59) b187b254-8cdd-4798-80e0-d32a4a9a965e > <source_uuid> (59) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (59) 0.101923397298615 > <SourceMolNum> (59) 30 > <ConformerNum> (59) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 6.6417 2.9557 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0825 1.8398 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 0.9525 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8035 -0.1007 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -1.0192 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 -2.1114 2.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6058 -0.8656 1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 0.1783 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.3588 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 1.5282 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.7605 0.6474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6239 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 1.0885 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 3 1 0 18 12 1 0 M END > <reactant_uuid> (60) b187b254-8cdd-4798-80e0-d32a4a9a965e > <source_uuid> (60) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (60) 0.101923397298615 > <SourceMolNum> (60) 30 > <ConformerNum> (60) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 9.1441 0.5525 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2078 -0.2845 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -0.1079 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 0.9409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.0829 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 0.1785 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.3587 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 1.5282 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -0.7607 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.0602 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -0.8615 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 -1.0104 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -2.0401 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9599 -3.0305 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 18 3 1 0 16 10 1 0 M END > <reactant_uuid> (61) 84080cb2-47c0-45d1-b6b3-75c35dfa640b > <source_uuid> (61) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (61) 0.10198732223902078 > <SourceMolNum> (61) 31 > <ConformerNum> (61) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 9.1441 0.5525 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2078 -0.2845 0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8154 -0.1079 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2136 0.9409 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.0829 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0068 0.1785 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.3587 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 1.5282 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -0.7607 0.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.0602 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6626 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6786 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -0.8615 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 -1.0104 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -2.0401 2.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9599 -3.0305 2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 18 3 1 0 16 10 1 0 M END > <reactant_uuid> (62) 84080cb2-47c0-45d1-b6b3-75c35dfa640b > <source_uuid> (62) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (62) 0.10198732223902078 > <SourceMolNum> (62) 31 > <ConformerNum> (62) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 8.3153 -0.3435 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8207 -0.1312 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.0160 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 -2.3316 2.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 -0.8591 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 0.1784 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 0.3593 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 1.5286 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -0.7604 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.6237 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -0.0587 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.0941 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6689 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 1.0902 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 0.9625 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 1.9568 -0.7879 N 0 0 0 0 0 4 0 0 0 0 0 0 6.6053 2.5093 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 2.4547 -0.1864 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 2 1 0 16 10 1 0 M CHG 2 19 1 21 -1 M END > <reactant_uuid> (63) f5b33b09-d3da-4354-9b02-5b5afc0d58e9 > <source_uuid> (63) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (63) 0.10239683374810403 > <SourceMolNum> (63) 32 > <ConformerNum> (63) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 8.3153 -0.3435 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8207 -0.1312 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.0160 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6548 -2.3316 2.2543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 -0.8591 1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 0.1784 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 0.3593 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 1.5286 0.4713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6518 -0.7604 0.6449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.6237 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -0.0587 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.0941 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6689 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 1.0902 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 0.9625 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0275 1.9568 -0.7879 N 0 0 0 0 0 4 0 0 0 0 0 0 6.6053 2.5093 -1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 2.4547 -0.1864 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 2 1 0 16 10 1 0 M CHG 2 19 1 21 -1 M END > <reactant_uuid> (64) f5b33b09-d3da-4354-9b02-5b5afc0d58e9 > <source_uuid> (64) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (64) 0.10239683374810403 > <SourceMolNum> (64) 32 > <ConformerNum> (64) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 0.1682 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -1.0791 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 -1.2537 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 -0.1916 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 -0.4754 0.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 1.0719 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 2.1867 1.2664 N 0 0 0 0 0 4 0 0 0 0 0 0 6.7000 3.3554 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2452 1.9937 1.9833 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8545 1.2396 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 2 0 10 4 1 0 20 11 1 0 M CHG 2 17 1 19 -1 M END > <reactant_uuid> (65) f8851b20-4f97-4a1c-a06e-129986c791fc > <source_uuid> (65) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (65) 0.09910774864285887 > <SourceMolNum> (65) 33 > <ConformerNum> (65) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0601 1.5339 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3645 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 0.1682 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5703 -1.0791 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 -1.2537 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7995 -0.1916 0.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 -0.4754 0.5234 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 1.0719 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 2.1867 1.2664 N 0 0 0 0 0 4 0 0 0 0 0 0 6.7000 3.3554 1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2452 1.9937 1.9833 O 0 0 0 0 0 1 0 0 0 0 0 0 4.8545 1.2396 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 2 0 10 4 1 0 20 11 1 0 M CHG 2 17 1 19 -1 M END > <reactant_uuid> (66) f8851b20-4f97-4a1c-a06e-129986c791fc > <source_uuid> (66) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (66) 0.09910774864285887 > <SourceMolNum> (66) 33 > <ConformerNum> (66) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 5.2966 3.7044 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 2.5647 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 1.2456 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 0.9839 0.6402 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7804 -0.3233 0.5691 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8859 -1.3876 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 -2.6583 0.4071 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.1434 0.4582 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0070 0.1647 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.3669 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 1.5332 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.7533 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6256 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.0601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.3806 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.0937 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 0.6691 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.7221 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 -1.0471 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 3 1 0 19 13 1 0 M CHG 3 4 -1 5 -1 8 -1 M END > <reactant_uuid> (67) fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef > <source_uuid> (67) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (67) 0.09998832910909582 > <SourceMolNum> (67) 34 > <ConformerNum> (67) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 5.2966 3.7044 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4476 2.5647 0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 1.2456 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2999 0.9839 0.6402 C 0 0 0 0 0 3 0 0 0 0 0 0 6.7804 -0.3233 0.5691 C 0 0 0 0 0 3 0 0 0 0 0 0 5.8859 -1.3876 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 -2.6583 0.4071 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.1434 0.4582 C 0 0 0 0 0 3 0 0 0 0 0 0 4.0070 0.1647 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.3669 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 1.5332 0.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.7533 0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6256 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.0601 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.3806 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4175 0.0937 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 0.6691 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.7221 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 -1.0471 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 3 1 0 19 13 1 0 M CHG 3 4 -1 5 -1 8 -1 M END > <reactant_uuid> (68) fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef > <source_uuid> (68) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (68) 0.09998832910909582 > <SourceMolNum> (68) 34 > <ConformerNum> (68) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0622 1.5350 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3645 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7523 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1672 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 1.1652 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 0.9981 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -0.1616 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1377 -0.3216 0.7299 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -1.1537 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -0.9947 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -1.9772 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 10 4 1 0 17 11 1 0 M END > <reactant_uuid> (69) fb896516-870f-46e4-b84f-88e47be50ca8 > <source_uuid> (69) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (69) 0.0979816397913204 > <SourceMolNum> (69) 35 > <ConformerNum> (69) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0622 1.5350 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3645 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7523 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1672 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8171 1.1652 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 0.9981 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7930 -0.1616 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1377 -0.3216 0.7299 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9996 -1.1537 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -0.9947 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -1.9772 -0.6148 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 10 4 1 0 17 11 1 0 M END > <reactant_uuid> (70) fb896516-870f-46e4-b84f-88e47be50ca8 > <source_uuid> (70) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (70) 0.0979816397913204 > <SourceMolNum> (70) 35 > <ConformerNum> (70) 2 $$$$ RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0617 1.5272 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3580 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -0.7609 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 0.1799 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -0.9097 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -1.0566 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 -0.1027 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 -0.0558 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 1.0499 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 1.7080 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 0.9538 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 1.1327 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 10 4 1 0 19 11 1 0 18 14 1 0 M END > <reactant_uuid> (71) bc11a597-6f70-4bfa-bf50-2a9119c8debe > <source_uuid> (71) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (71) 0.1021277962423547 > <SourceMolNum> (71) 36 > <ConformerNum> (71) 1 $$$$ RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 2.0617 1.5272 0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3580 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -0.7609 0.6482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 0.1799 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -0.9097 1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 -1.0566 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7828 -0.1027 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 -0.0558 0.4778 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 1.0499 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 1.7080 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2090 0.9538 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 1.1327 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 10 4 1 0 19 11 1 0 18 14 1 0 M END > <reactant_uuid> (72) bc11a597-6f70-4bfa-bf50-2a9119c8debe > <source_uuid> (72) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (72) 0.1021277962423547 > <SourceMolNum> (72) 36 > <ConformerNum> (72) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 1.2440 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 1.0660 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -0.1870 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5449 -0.4052 0.6254 S 0 0 0 0 0 6 0 0 0 0 0 0 8.8772 -1.8192 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1611 0.5274 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -0.0041 -1.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.2576 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -1.0830 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 14 19 1 0 19 20 2 0 10 4 1 0 20 11 1 0 M END > <reactant_uuid> (73) 7f9b904a-3d95-485f-ac00-60e97058b12f > <source_uuid> (73) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (73) 0.0990847973498852 > <SourceMolNum> (73) 37 > <ConformerNum> (73) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.1684 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 1.2440 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2408 1.0660 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -0.1870 0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5449 -0.4052 0.6254 S 0 0 0 0 0 6 0 0 0 0 0 0 8.8772 -1.8192 1.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1611 0.5274 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3125 -0.0041 -1.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -1.2576 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -1.0830 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 14 19 1 0 19 20 2 0 10 4 1 0 20 11 1 0 M END > <reactant_uuid> (74) 7f9b904a-3d95-485f-ac00-60e97058b12f > <source_uuid> (74) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (74) 0.0990847973498852 > <SourceMolNum> (74) 37 > <ConformerNum> (74) 2 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 9.5800 -0.8483 4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 -1.0250 3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 -0.5954 3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 -2.5202 2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1834 -0.1659 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 -0.4015 0.6775 S 0 0 0 0 0 6 0 0 0 0 0 0 8.9305 -1.7598 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1637 0.6235 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7973 -0.1898 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -1.2607 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -1.0839 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 0.1678 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3641 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 1.5337 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7537 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 1.2422 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 1.0626 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 12 23 1 0 23 24 2 0 24 9 1 0 22 16 1 0 M END > <reactant_uuid> (75) 42eeb9e1-3bcc-4e4b-a20d-7726203afd4c > <source_uuid> (75) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (75) 0.0985303108898699 > <SourceMolNum> (75) 38 > <ConformerNum> (75) 1 $$$$ RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 9.5800 -0.8483 4.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6452 -1.0250 3.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 -0.5954 3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6494 -2.5202 2.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1834 -0.1659 2.2884 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5439 -0.4015 0.6775 S 0 0 0 0 0 6 0 0 0 0 0 0 8.9305 -1.7598 0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1637 0.6235 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7973 -0.1898 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -1.2607 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -1.0839 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 0.1678 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3641 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 1.5337 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7537 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8543 1.2422 0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2396 1.0626 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 12 23 1 0 23 24 2 0 24 9 1 0 22 16 1 0 M END > <reactant_uuid> (76) 42eeb9e1-3bcc-4e4b-a20d-7726203afd4c > <source_uuid> (76) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (76) 0.0985303108898699 > <SourceMolNum> (76) 38 > <ConformerNum> (76) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 10.5348 -0.1235 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 0.3313 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1935 -0.3227 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.1330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 0.7437 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.8986 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 0.1739 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 0.3608 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.5315 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -0.7593 0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -0.6242 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 -0.0607 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 0.3809 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 0.0959 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 0.6621 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -0.7170 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 -0.6882 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -1.3389 2.4089 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -0.8407 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -1.6722 2.3810 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 20 4 1 0 17 11 1 0 M END > <reactant_uuid> (77) 9f5c0b5e-824c-479a-9530-6959a9186538 > <source_uuid> (77) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (77) 0.10171340329515388 > <SourceMolNum> (77) 39 > <ConformerNum> (77) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 10.5348 -0.1235 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1250 0.3313 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1935 -0.3227 0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8040 -0.1330 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 0.7437 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 0.8986 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 0.1739 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 0.3608 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.5315 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 -0.7593 0.6441 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2532 -0.6242 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1941 -0.0607 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 0.3809 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 0.0959 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 0.6621 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -0.7170 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 -0.6882 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -1.3389 2.4089 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 -0.8407 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -1.6722 2.3810 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 20 4 1 0 17 11 1 0 M END > <reactant_uuid> (78) 9f5c0b5e-824c-479a-9530-6959a9186538 > <source_uuid> (78) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (78) 0.10171340329515388 > <SourceMolNum> (78) 39 > <ConformerNum> (78) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0619 1.5279 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 0.3587 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.7607 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -0.0586 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.0941 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7216 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 0.1796 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 -0.8814 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -1.0205 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6067 -2.0686 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 -0.0996 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 0.9655 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 1.8782 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 1.1066 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (79) 2b258198-d16e-4c9a-90c4-9a3182398b69 > <source_uuid> (79) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (79) 0.10253672829506459 > <SourceMolNum> (79) 40 > <ConformerNum> (79) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0619 1.5279 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 0.3587 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6516 -0.7607 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6236 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 -0.0586 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3815 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.0941 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6690 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7216 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 0.1796 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 -0.8814 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0065 -1.0205 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6067 -2.0686 1.9509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8073 -0.0996 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2241 0.9655 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 1.8782 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 1.1066 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (80) 2b258198-d16e-4c9a-90c4-9a3182398b69 > <source_uuid> (80) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (80) 0.10253672829506459 > <SourceMolNum> (80) 40 > <ConformerNum> (80) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.6291 2.0263 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 1.3016 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 1.6093 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 2.5371 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.8216 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 0.6813 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -0.1034 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -0.7560 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -0.6183 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 0.1698 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.3627 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 1.5342 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.7561 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 -0.0620 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3805 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0959 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.6625 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.7172 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -1.0447 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 5 1 0 20 14 1 0 M END > <reactant_uuid> (81) 748a2c9d-4b3d-43b6-bbbd-58c08160a76c > <source_uuid> (81) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (81) 0.09869539631238078 > <SourceMolNum> (81) 41 > <ConformerNum> (81) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.6291 2.0263 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 1.3016 -2.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 1.6093 -1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 2.5371 -1.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 0.8216 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2671 0.6813 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -0.1034 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9198 -0.7560 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 -0.6183 1.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 0.1698 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.3627 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 1.5342 0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.7561 0.6487 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 -0.6257 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 -0.0620 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3805 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0959 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.6625 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.7172 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -1.0447 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 5 1 0 20 14 1 0 M END > <reactant_uuid> (82) 748a2c9d-4b3d-43b6-bbbd-58c08160a76c > <source_uuid> (82) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (82) 0.09869539631238078 > <SourceMolNum> (82) 41 > <ConformerNum> (82) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0636 1.5370 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 0.3661 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -0.7510 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.0612 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 0.3799 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0933 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6689 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.7225 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 0.1637 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 1.0175 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 2.0152 2.0582 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1739 0.8309 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 -0.1988 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -1.0447 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -2.0297 -0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -0.8702 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -1.9155 -1.2899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (83) 2a5021ac-a19b-4b1f-96c4-4f0753b9239e > <source_uuid> (83) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (83) 0.09748061606270329 > <SourceMolNum> (83) 42 > <ConformerNum> (83) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0636 1.5370 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 0.3661 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -0.7510 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6266 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.0612 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 0.3799 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0933 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6689 0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.7225 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 -1.0477 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 0.1637 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 1.0175 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 2.0152 2.0582 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1739 0.8309 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7831 -0.1988 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -1.0447 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6262 -2.0297 -0.8167 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -0.8702 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -1.9155 -1.2899 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (84) 2a5021ac-a19b-4b1f-96c4-4f0753b9239e > <source_uuid> (84) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (84) 0.09748061606270329 > <SourceMolNum> (84) 42 > <ConformerNum> (84) 2 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0604 1.5336 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3644 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.7536 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.0623 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 0.1673 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -1.0916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.2530 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 -0.1629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 1.0647 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 1.2272 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 2.5457 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 3.2481 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 3.7551 2.6160 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 4.2653 0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 2.2672 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 10 4 1 0 16 11 1 0 21 15 1 0 M END > <reactant_uuid> (85) a276e2d6-08f5-48bf-969d-d2ae50edcd6f > <source_uuid> (85) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (85) 0.09864699027416803 > <SourceMolNum> (85) 43 > <ConformerNum> (85) 1 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0604 1.5336 0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3644 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.7536 0.6557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.0623 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 0.1673 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5906 -1.0916 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.2530 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 -0.1629 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2248 1.0647 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 1.2272 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 2.5457 1.1062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 3.2481 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8353 3.7551 2.6160 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9469 4.2653 0.4061 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 2.2672 1.1561 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 10 4 1 0 16 11 1 0 21 15 1 0 M END > <reactant_uuid> (86) a276e2d6-08f5-48bf-969d-d2ae50edcd6f > <source_uuid> (86) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (86) 0.09864699027416803 > <SourceMolNum> (86) 43 > <ConformerNum> (86) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 9.4302 -0.2895 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2962 -0.7822 0.9308 B 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -0.0924 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 -1.0351 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -0.9025 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 0.1800 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3579 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 1.5271 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -0.7610 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.3814 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 1.1298 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 0.9900 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 3 1 0 16 10 1 0 M END > <reactant_uuid> (87) 31888496-17b9-4aae-9cb3-4ff3e80a53c8 > <source_uuid> (87) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (87) 0.10212887086842265 > <SourceMolNum> (87) 44 > <ConformerNum> (87) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 9.4302 -0.2895 0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2962 -0.7822 0.9308 B 0 0 0 0 0 0 0 0 0 0 0 0 6.8095 -0.0924 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 -1.0351 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -0.9025 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0087 0.1800 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3579 0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 1.5271 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -0.7610 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -0.6237 0.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.0602 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.3814 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 0.0963 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6628 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7168 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0439 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 1.1298 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 0.9900 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 3 1 0 16 10 1 0 M END > <reactant_uuid> (88) 31888496-17b9-4aae-9cb3-4ff3e80a53c8 > <source_uuid> (88) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (88) 0.10212887086842265 > <SourceMolNum> (88) 44 > <ConformerNum> (88) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0576 1.5359 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.3687 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -0.7519 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6261 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -0.0620 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.3801 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.0955 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6623 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -1.0449 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 0.1597 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 -1.0059 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 -1.2387 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -0.3105 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3408 -0.5740 0.5106 B 0 0 0 0 0 0 0 0 0 0 0 0 9.2577 0.3926 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 -1.7874 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 0.8532 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.0954 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 2.5541 1.9326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 10 4 1 0 19 11 1 0 M END > <reactant_uuid> (89) 4659ec86-8a75-4ff1-b2a2-321cf58433e5 > <source_uuid> (89) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (89) 0.09965860279015176 > <SourceMolNum> (89) 45 > <ConformerNum> (89) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0576 1.5359 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.3687 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 -0.7519 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6261 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -0.0620 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.3801 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.0955 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6623 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -1.0449 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 0.1597 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5324 -1.0059 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 -1.2387 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -0.3105 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3408 -0.5740 0.5106 B 0 0 0 0 0 0 0 0 0 0 0 0 9.2577 0.3926 1.1124 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8802 -1.7874 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 0.8532 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.0954 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 2.5541 1.9326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 10 4 1 0 19 11 1 0 M END > <reactant_uuid> (90) 4659ec86-8a75-4ff1-b2a2-321cf58433e5 > <source_uuid> (90) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (90) 0.09965860279015176 > <SourceMolNum> (90) 45 > <ConformerNum> (90) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 4.3607 1.5975 -1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 0.8102 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 0.6412 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 -0.1590 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 -0.3155 0.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -0.7984 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -1.5710 2.6547 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -0.6343 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 0.1696 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3632 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 1.5344 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7556 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6254 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.0595 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0935 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -0.7223 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 2 1 0 19 13 1 0 M END > <reactant_uuid> (91) b3bae115-4dfb-4223-9b10-7c677c8e8fee > <source_uuid> (91) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (91) 0.09918155142070205 > <SourceMolNum> (91) 46 > <ConformerNum> (91) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 4.3607 1.5975 -1.4652 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 0.8102 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2536 0.6412 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 -0.1590 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1254 -0.3155 0.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -0.7984 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 -1.5710 2.6547 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -0.6343 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 0.1696 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3632 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 1.5344 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7556 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6254 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 -0.0595 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0935 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 0.6686 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -0.7223 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0474 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 2 1 0 19 13 1 0 M END > <reactant_uuid> (92) b3bae115-4dfb-4223-9b10-7c677c8e8fee > <source_uuid> (92) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (92) 0.09918155142070205 > <SourceMolNum> (92) 46 > <ConformerNum> (92) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1178 4.1253 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 2.7762 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 1.9660 3.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 2.3904 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 1.1314 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 0.8598 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 1.7851 1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 -0.3551 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -1.3095 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -1.0559 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 0.1603 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3686 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 1.5343 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -0.7513 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -0.6260 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -0.0622 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6626 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -0.7173 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 -1.0448 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 5 1 0 21 15 1 0 M END > <reactant_uuid> (93) 15016cc2-a588-4d2b-90d9-2f63749e57d8 > <source_uuid> (93) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (93) 0.09893260549509568 > <SourceMolNum> (93) 47 > <ConformerNum> (93) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1178 4.1253 3.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 2.7762 2.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0479 1.9660 3.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 2.3904 1.5541 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 1.1314 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2784 0.8598 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1459 1.7851 1.5769 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7735 -0.3551 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9018 -1.3095 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -1.0559 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0052 0.1603 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3686 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 1.5343 0.4777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6543 -0.7513 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -0.6260 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -0.0622 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6626 0.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -0.7173 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 -1.0448 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 5 1 0 21 15 1 0 M END > <reactant_uuid> (94) 15016cc2-a588-4d2b-90d9-2f63749e57d8 > <source_uuid> (94) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (94) 0.09893260549509568 > <SourceMolNum> (94) 47 > <ConformerNum> (94) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 1.2437 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 1.0652 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -0.1843 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -0.4113 0.6439 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -1.2583 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -2.4722 -0.0272 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 -1.0832 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (95) 36004f11-39a4-421c-96e6-ef0a0099828b > <source_uuid> (95) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (95) 0.09908784274493289 > <SourceMolNum> (95) 48 > <ConformerNum> (95) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.0603 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 1.2437 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 1.0652 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 -0.1843 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -0.4113 0.6439 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -1.2583 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4907 -2.4722 -0.0272 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5736 -1.0832 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (96) 36004f11-39a4-421c-96e6-ef0a0099828b > <source_uuid> (96) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (96) 0.09908784274493289 > <SourceMolNum> (96) 48 > <ConformerNum> (96) 2 $$$$ RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7536 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1683 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 1.2415 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 1.0614 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -0.1853 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9612 -1.2679 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -2.5406 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 -2.8767 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4589 -2.3282 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4621 -3.3969 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1365 -4.6100 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0200 -4.3711 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 -1.0821 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 15 22 2 0 10 4 1 0 22 11 1 0 21 17 1 0 M END > <reactant_uuid> (97) 7fce0119-236b-47ea-a743-55258e7065f1 > <source_uuid> (97) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (97) 0.09906983674840766 > <SourceMolNum> (97) 49 > <ConformerNum> (97) 1 $$$$ RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0603 1.5339 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7536 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1683 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 1.2415 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 1.0614 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -0.1853 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9612 -1.2679 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 -2.5406 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8494 -2.8767 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4589 -2.3282 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4621 -3.3969 -1.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1365 -4.6100 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0200 -4.3711 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 -1.0821 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 15 22 2 0 10 4 1 0 22 11 1 0 21 17 1 0 M END > <reactant_uuid> (98) 7fce0119-236b-47ea-a743-55258e7065f1 > <source_uuid> (98) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (98) 0.09906983674840766 > <SourceMolNum> (98) 49 > <ConformerNum> (98) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0602 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -1.0792 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -1.2547 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 -0.1866 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 -0.3958 0.5940 N 0 0 0 0 0 4 0 0 0 0 0 0 8.7005 -1.5351 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0964 0.6081 0.2165 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2433 1.0703 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2202 2.4444 1.3998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 1.2390 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 0 18 20 2 0 10 4 1 0 20 11 1 0 M CHG 2 15 1 17 -1 M END > <reactant_uuid> (99) 0ba1f798-3687-40e5-a3a2-c21bc2714a84 > <source_uuid> (99) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (99) 0.09911314332240495 > <SourceMolNum> (99) 50 > <ConformerNum> (99) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.0602 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3644 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 0.1684 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -1.0792 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -1.2547 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8108 -0.1866 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2352 -0.3958 0.5940 N 0 0 0 0 0 4 0 0 0 0 0 0 8.7005 -1.5351 0.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0964 0.6081 0.2165 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2433 1.0703 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2202 2.4444 1.3998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8534 1.2390 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 0 18 20 2 0 10 4 1 0 20 11 1 0 M CHG 2 15 1 17 -1 M END > <reactant_uuid> (100) 0ba1f798-3687-40e5-a3a2-c21bc2714a84 > <source_uuid> (100) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (100) 0.09911314332240495 > <SourceMolNum> (100) 50 > <ConformerNum> (100) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0605 1.5354 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3660 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.7521 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6264 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0609 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 0.3802 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6690 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -1.0475 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1648 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 1.1411 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 2.2724 1.6552 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 0.9455 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7900 -0.2156 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 -0.4538 0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 -1.1841 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -0.9991 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -1.9402 -0.6223 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (101) 976e9f26-877d-478b-905a-a05202926613 > <source_uuid> (101) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (101) 0.09859661840971158 > <SourceMolNum> (101) 51 > <ConformerNum> (101) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0605 1.5354 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3660 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 -0.7521 0.6525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6264 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0609 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 0.3802 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0935 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6690 0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -1.0475 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1648 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 1.1411 1.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3281 2.2724 1.6552 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 0.9455 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7900 -0.2156 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 -0.4538 0.6672 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 -1.1841 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -0.9991 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 -1.9402 -0.6223 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (102) 976e9f26-877d-478b-905a-a05202926613 > <source_uuid> (102) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (102) 0.09859661840971158 > <SourceMolNum> (102) 51 > <ConformerNum> (102) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 7.4266 -1.7333 3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 -2.3487 2.2107 S 0 0 0 0 0 6 0 0 0 0 0 0 5.6529 -3.3474 2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -3.0500 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 -1.0210 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -0.8677 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 0.1786 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 0.3586 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 1.5281 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.7607 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 1.0904 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 0.9500 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -0.0984 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 -0.2029 0.5726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 5 1 0 17 11 1 0 M END > <reactant_uuid> (103) 5a4becad-f348-49d1-ac6c-beb2169c7c93 > <source_uuid> (103) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (103) 0.1019827446641862 > <SourceMolNum> (103) 52 > <ConformerNum> (103) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 7.4266 -1.7333 3.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7154 -2.3487 2.2107 S 0 0 0 0 0 6 0 0 0 0 0 0 5.6529 -3.3474 2.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7611 -3.0500 1.3901 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0058 -1.0210 1.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6093 -0.8677 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0069 0.1786 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 0.3586 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 1.5281 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.7607 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6238 0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0603 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3812 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7168 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 1.0904 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 0.9500 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8117 -0.0984 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5690 -0.2029 0.5726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 5 1 0 17 11 1 0 M END > <reactant_uuid> (104) 5a4becad-f348-49d1-ac6c-beb2169c7c93 > <source_uuid> (104) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (104) 0.1019827446641862 > <SourceMolNum> (104) 52 > <ConformerNum> (104) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 6.9685 -3.4968 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 -3.1550 -0.1872 B 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -1.2593 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 -0.1882 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 1.0653 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 2.4131 1.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 1.2452 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.1679 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 1.5336 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -1.0859 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 3 1 0 18 12 1 0 M END > <reactant_uuid> (105) 5e3deda4-7013-446e-9c01-0a22fc581bbf > <source_uuid> (105) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (105) 0.09858627063411789 > <SourceMolNum> (105) 53 > <ConformerNum> (105) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 6.9685 -3.4968 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 -3.1550 -0.1872 B 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 -1.2593 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7931 -0.1882 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2438 1.0653 0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2946 2.4131 1.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 1.2452 0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 0.1679 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 1.5336 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7537 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3802 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5724 -1.0859 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 3 1 0 18 12 1 0 M END > <reactant_uuid> (106) 5e3deda4-7013-446e-9c01-0a22fc581bbf > <source_uuid> (106) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (106) 0.09858627063411789 > <SourceMolNum> (106) 53 > <ConformerNum> (106) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 4.4095 2.3011 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 1.0712 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.8214 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7761 -0.3197 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 -1.2257 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 -2.3332 -0.7235 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -0.9891 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 0.1590 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3690 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.5363 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.7518 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6262 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0621 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.0955 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6624 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 2 1 0 18 12 1 0 M END > <reactant_uuid> (107) 7f9e5369-41d6-46f6-a9cd-4714b72f608e > <source_uuid> (107) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (107) 0.09971878417458674 > <SourceMolNum> (107) 54 > <ConformerNum> (107) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 4.4095 2.3011 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8952 1.0712 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 0.8214 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7761 -0.3197 0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 -1.2257 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 -2.3332 -0.7235 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5262 -0.9891 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 0.1590 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3690 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 1.5363 0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.7518 0.6514 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6262 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0621 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.0955 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6624 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 2 1 0 18 12 1 0 M END > <reactant_uuid> (108) 7f9e5369-41d6-46f6-a9cd-4714b72f608e > <source_uuid> (108) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (108) 0.09971878417458674 > <SourceMolNum> (108) 54 > <ConformerNum> (108) 2 $$$$ RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0602 1.5338 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3643 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7538 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -1.0473 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 0.1686 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 -1.0808 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -1.2565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8107 -0.1855 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2828 -0.3721 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8299 -1.5878 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1744 -1.7788 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0206 -0.7190 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4516 0.5201 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1021 0.6703 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 1.0669 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 1.2423 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 14 21 1 0 21 22 2 0 10 4 1 0 22 11 1 0 20 15 1 0 M END > <reactant_uuid> (109) 8d2d8892-c772-49a4-9d95-c5ac05636fff > <source_uuid> (109) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (109) 0.09910515669728139 > <SourceMolNum> (109) 55 > <ConformerNum> (109) 1 $$$$ RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 2.0602 1.5338 0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3643 0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7538 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6265 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -1.0473 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 0.1686 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 -1.0808 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 -1.2565 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8107 -0.1855 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2828 -0.3721 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8299 -1.5878 0.3437 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1744 -1.7788 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0206 -0.7190 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4516 0.5201 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1021 0.6703 0.9393 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 1.0669 0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 1.2423 0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 14 21 1 0 21 22 2 0 10 4 1 0 22 11 1 0 20 15 1 0 M END > <reactant_uuid> (110) 8d2d8892-c772-49a4-9d95-c5ac05636fff > <source_uuid> (110) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (110) 0.09910515669728139 > <SourceMolNum> (110) 55 > <ConformerNum> (110) 2 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 3.8945 -1.8057 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -0.8713 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 -1.0416 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 -0.1757 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2196 -0.3581 0.8841 N 0 0 0 0 0 4 0 0 0 0 0 0 8.9006 0.4104 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -1.3847 0.2229 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1485 0.8714 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 1.0396 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 0.1649 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 0.3654 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 1.5369 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7508 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6270 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0616 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 0.3798 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0934 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 0.6691 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -1.0478 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 2 1 0 20 14 1 0 M CHG 2 5 1 7 -1 M END > <reactant_uuid> (111) 2ad1d3ca-4941-4558-aed9-522a6ea51de9 > <source_uuid> (111) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (111) 0.09699806189724604 > <SourceMolNum> (111) 56 > <ConformerNum> (111) 1 $$$$ RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 3.8945 -1.8057 -1.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 -0.8713 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 -1.0416 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7967 -0.1757 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2196 -0.3581 0.8841 N 0 0 0 0 0 4 0 0 0 0 0 0 8.9006 0.4104 1.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -1.3847 0.2229 O 0 0 0 0 0 1 0 0 0 0 0 0 6.1485 0.8714 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7681 1.0396 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9987 0.1649 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 0.3654 0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 1.5369 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7508 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6270 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0616 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5108 0.3798 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0934 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6828 0.6691 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -0.7224 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -1.0478 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 2 1 0 20 14 1 0 M CHG 2 5 1 7 -1 M END > <reactant_uuid> (112) 2ad1d3ca-4941-4558-aed9-522a6ea51de9 > <source_uuid> (112) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (112) 0.09699806189724604 > <SourceMolNum> (112) 56 > <ConformerNum> (112) 2 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0667 1.5370 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.3647 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7503 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.6271 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 0.3794 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.0954 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 0.6626 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -0.7176 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -1.0455 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 0.1644 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 0.9360 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 0.7987 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 -0.1079 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0595 -0.3852 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -1.3045 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -1.6156 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -0.8485 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 -0.7561 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -1.5177 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -0.3276 -2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 10 4 1 0 19 11 1 0 18 14 1 0 M END > <reactant_uuid> (113) 8859d496-6812-4627-adda-f44727ab6adf > <source_uuid> (113) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (113) 0.09582126890957396 > <SourceMolNum> (113) 57 > <ConformerNum> (113) 1 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0667 1.5370 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.3647 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7503 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -0.6271 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -0.0632 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 0.3794 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.0954 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 0.6626 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 -0.7176 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -1.0455 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 0.1644 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 0.9360 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 0.7987 1.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 -0.1079 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0595 -0.3852 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -1.3045 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9133 -1.6156 -0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 -0.8485 -0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6686 -0.7561 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -1.5177 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -0.3276 -2.8868 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 10 4 1 0 19 11 1 0 18 14 1 0 M END > <reactant_uuid> (114) 8859d496-6812-4627-adda-f44727ab6adf > <source_uuid> (114) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (114) 0.09582126890957396 > <SourceMolNum> (114) 57 > <ConformerNum> (114) 2 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0646 1.5359 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3645 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.7511 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0629 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3797 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.0955 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6627 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.7176 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0453 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.1654 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 1.0895 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 0.8775 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 1.6072 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 0.9627 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -0.1434 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 -0.1712 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -1.0962 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -0.9266 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -2.0493 -1.1502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 10 4 1 0 19 11 1 0 17 13 2 0 M END > <reactant_uuid> (115) bb9614a5-c646-420a-842d-7dcaf1ca13c9 > <source_uuid> (115) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (115) 0.0965013897393251 > <SourceMolNum> (115) 58 > <ConformerNum> (115) 1 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0646 1.5359 0.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3645 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.7511 0.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6268 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0629 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3797 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.0955 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6627 0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.7176 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0453 1.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 0.1654 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 1.0895 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 0.8775 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0872 1.6072 1.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 0.9627 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -0.1434 0.9084 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 -0.1712 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0323 -1.0962 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 -0.9266 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 -2.0493 -1.1502 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 10 4 1 0 19 11 1 0 17 13 2 0 M END > <reactant_uuid> (116) bb9614a5-c646-420a-842d-7dcaf1ca13c9 > <source_uuid> (116) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (116) 0.0965013897393251 > <SourceMolNum> (116) 58 > <ConformerNum> (116) 2 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0619 1.5346 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3644 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7527 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0936 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7222 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 0.1676 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 1.2088 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 1.0493 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -0.1537 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -0.5130 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0103 -1.7631 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -2.1795 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9794 -1.1518 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 -1.0378 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -2.0425 -0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 10 4 1 0 19 11 1 0 18 14 1 0 M END > <reactant_uuid> (117) 196ba607-c2f7-41e1-aa84-5145f48daab7 > <source_uuid> (117) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (117) 0.09829885941811226 > <SourceMolNum> (117) 59 > <ConformerNum> (117) 1 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0619 1.5346 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.3644 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7527 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0936 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7222 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 0.1676 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8375 1.2088 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2346 1.0493 1.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 -0.1537 0.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0630 -0.5130 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0103 -1.7631 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7516 -2.1795 -0.2257 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9794 -1.1518 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5927 -1.0378 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 -2.0425 -0.4629 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 10 4 1 0 19 11 1 0 18 14 1 0 M END > <reactant_uuid> (118) 196ba607-c2f7-41e1-aa84-5145f48daab7 > <source_uuid> (118) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (118) 0.09829885941811226 > <SourceMolNum> (118) 59 > <ConformerNum> (118) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 8.2511 -0.2131 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 -0.1048 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 0.9281 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 1.8065 -0.8647 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 1.0687 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 0.1785 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.3592 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5287 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -0.7605 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.6237 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 -0.0587 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 0.3815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.0941 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6689 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -0.8474 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -1.0083 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 -2.1291 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3503 -2.9645 1.3007 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -2.8937 2.7694 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -1.5974 3.0957 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 18 2 1 0 16 10 1 0 M END > <reactant_uuid> (119) 4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5 > <source_uuid> (119) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (119) 0.10245715094442462 > <SourceMolNum> (119) 60 > <ConformerNum> (119) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 8.2511 -0.2131 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 -0.1048 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 0.9281 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 1.8065 -0.8647 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 1.0687 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 0.1785 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.3592 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5287 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6519 -0.7605 0.6445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.6237 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1967 -0.0587 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 0.3815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 0.0941 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6689 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0244 -0.7217 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -1.0464 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6072 -0.8474 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0086 -1.0083 1.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6236 -2.1291 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3503 -2.9645 1.3007 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -2.8937 2.7694 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -1.5974 3.0957 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 18 2 1 0 16 10 1 0 M END > <reactant_uuid> (120) 4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5 > <source_uuid> (120) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (120) 0.10245715094442462 > <SourceMolNum> (120) 60 > <ConformerNum> (120) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 7.0834 2.1685 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 1.0664 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 1.2364 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 0.1680 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3645 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5340 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.7535 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0937 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7221 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -1.0766 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -1.2657 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5846 -2.5972 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -2.4609 -1.2680 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -3.5729 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 -3.0140 0.9141 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -0.1834 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 -0.3439 0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 16 21 2 0 21 22 1 0 21 2 1 0 14 8 1 0 M END > <reactant_uuid> (121) 019b6c35-ce6d-478a-8073-d4dc67676e8f > <source_uuid> (121) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (121) 0.09902231348073433 > <SourceMolNum> (121) 61 > <ConformerNum> (121) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 7.0834 2.1685 1.2555 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2398 1.0664 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 1.2364 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0037 0.1680 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3645 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 1.5340 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.7535 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0937 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7221 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -1.0766 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9659 -1.2657 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5846 -2.5972 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 -2.4609 -1.2680 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6241 -3.5729 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 -3.0140 0.9141 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7956 -0.1834 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1445 -0.3439 0.6152 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 4 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 16 21 2 0 21 22 1 0 21 2 1 0 14 8 1 0 M END > <reactant_uuid> (122) 019b6c35-ce6d-478a-8073-d4dc67676e8f > <source_uuid> (122) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (122) 0.09902231348073433 > <SourceMolNum> (122) 61 > <ConformerNum> (122) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 6.5556 -2.4066 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.1892 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -0.1698 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 -0.3236 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6317 -1.4400 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8439 -0.4637 -0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9175 0.7747 1.3280 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 1.0091 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 1.1755 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 0.1672 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 0.3646 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 1.5348 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7525 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -1.0092 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -1.9686 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 21 2 0 21 22 1 0 21 2 1 0 20 14 1 0 M END > <reactant_uuid> (123) 4b1a9a3c-f701-45e4-9b3f-aae434e0a374 > <source_uuid> (123) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (123) 0.09816736556076248 > <SourceMolNum> (123) 62 > <ConformerNum> (123) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 6.5556 -2.4066 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -1.1892 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8122 -0.1698 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3182 -0.3236 0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6317 -1.4400 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8439 -0.4637 -0.5371 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9175 0.7747 1.3280 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 1.0091 1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 1.1755 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 0.1672 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 0.3646 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0617 1.5348 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7525 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 -1.0092 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 -1.9686 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 21 2 0 21 22 1 0 21 2 1 0 20 14 1 0 M END > <reactant_uuid> (124) 4b1a9a3c-f701-45e4-9b3f-aae434e0a374 > <source_uuid> (124) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (124) 0.09816736556076248 > <SourceMolNum> (124) 62 > <ConformerNum> (124) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 8.1897 -0.4747 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 -0.2638 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 -1.1015 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -0.8884 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 0.1589 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 0.3696 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 1.5378 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -0.7522 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6261 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -0.0604 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0933 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6684 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -0.7224 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 0.9800 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 2.0727 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 1.6373 2.9042 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 3.1905 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.4358 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 0.7786 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 1.5966 1.7718 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 5 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 16 21 2 0 21 22 1 0 21 2 1 0 15 9 1 0 M END > <reactant_uuid> (125) 9642a632-7d42-4e7e-9e1e-55575048fc5c > <source_uuid> (125) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (125) 0.10074882041839807 > <SourceMolNum> (125) 63 > <ConformerNum> (125) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 8.1897 -0.4747 0.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 -0.2638 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8912 -1.1015 -0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5186 -0.8884 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 0.1589 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 0.3696 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 1.5378 0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6555 -0.7522 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6261 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1954 -0.0604 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.3804 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0933 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6684 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 -0.7224 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 -1.0474 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 0.9800 1.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 2.0727 2.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 1.6373 2.9042 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 3.1905 1.4694 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.4358 3.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 0.7786 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1685 1.5966 1.7718 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 5 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 16 21 2 0 21 22 1 0 21 2 1 0 15 9 1 0 M END > <reactant_uuid> (126) 9642a632-7d42-4e7e-9e1e-55575048fc5c > <source_uuid> (126) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (126) 0.10074882041839807 > <SourceMolNum> (126) 63 > <ConformerNum> (126) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 9.6035 1.6667 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 0.4159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 0.1000 -1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2744 -0.4477 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 -0.2555 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9133 -1.1105 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 -0.9075 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 0.1595 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 0.3687 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 1.5374 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.7528 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6264 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0620 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3802 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 0.6623 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -0.7174 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0451 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 1.0180 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 2.0658 2.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 0.8105 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 1 0 19 20 1 0 19 21 2 0 21 5 1 0 18 12 1 0 M END > <reactant_uuid> (127) b4726543-516e-42be-b0ae-bc33d827a6ff > <source_uuid> (127) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (127) 0.10042330705935512 > <SourceMolNum> (127) 64 > <ConformerNum> (127) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 9.6035 1.6667 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8356 0.4159 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 0.1000 -1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2744 -0.4477 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7859 -0.2555 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9133 -1.1105 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5342 -0.9075 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 0.1595 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 0.3687 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 1.5374 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6552 -0.7528 0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6264 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0620 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3802 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 0.0956 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 0.6623 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -0.7174 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0451 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 1.0180 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3885 2.0658 2.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2615 0.8105 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 1 0 19 20 1 0 19 21 2 0 21 5 1 0 18 12 1 0 M END > <reactant_uuid> (128) b4726543-516e-42be-b0ae-bc33d827a6ff > <source_uuid> (128) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (128) 0.10042330705935512 > <SourceMolNum> (128) 64 > <ConformerNum> (128) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1354 1.7214 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 1.2631 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 2.0306 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.1264 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -0.0810 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -0.2294 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -0.1525 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 0.0834 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 0.2477 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 0.4885 -1.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 0.1662 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 0.3648 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.5369 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -0.7561 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6259 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 0.3805 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0934 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6678 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 -0.7214 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -1.0459 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 5 1 0 21 15 1 0 M END > <reactant_uuid> (129) 05704f4a-ec21-4ee8-807c-e7c909d884e5 > <source_uuid> (129) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (129) 0.09994443129774508 > <SourceMolNum> (129) 65 > <ConformerNum> (129) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.1354 1.7214 3.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 1.2631 3.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4636 2.0306 3.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -0.1264 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -0.0810 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -0.2294 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7814 -0.1525 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1494 0.0834 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7591 0.2477 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1453 0.4885 -1.9106 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 0.1662 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 0.3648 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0679 1.5369 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 -0.7561 0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2548 -0.6259 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 0.3805 -0.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4169 0.0934 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 0.6678 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 -0.7214 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -1.0459 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 5 1 0 21 15 1 0 M END > <reactant_uuid> (130) 05704f4a-ec21-4ee8-807c-e7c909d884e5 > <source_uuid> (130) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (130) 0.09994443129774508 > <SourceMolNum> (130) 65 > <ConformerNum> (130) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 5.4414 -4.0712 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -3.1169 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 -3.5146 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -1.6786 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -0.7974 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -0.1782 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 0.6155 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 0.7950 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3568 1.5750 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 0.1688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.3631 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.5344 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7555 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0956 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.7176 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -0.6271 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 21 2 0 21 5 1 0 20 14 1 0 M END > <reactant_uuid> (131) 9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 > <source_uuid> (131) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (131) 0.09861187014888761 > <SourceMolNum> (131) 66 > <ConformerNum> (131) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 5.4414 -4.0712 2.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4727 -3.1169 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2961 -3.5146 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -1.6786 2.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9333 -0.7974 1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7803 -0.1782 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 0.6155 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8631 0.7950 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3568 1.5750 -1.4794 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 0.1688 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.3631 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 1.5344 0.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 -0.7555 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6256 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.0611 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0956 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 0.6622 0.1332 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 -0.7176 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6776 -1.0451 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -0.6271 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 10 21 2 0 21 5 1 0 20 14 1 0 M END > <reactant_uuid> (132) 9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 > <source_uuid> (132) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (132) 0.09861187014888761 > <SourceMolNum> (132) 66 > <ConformerNum> (132) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0667 1.5353 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.3636 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7558 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6257 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.0612 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0956 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 0.6621 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -0.7175 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0450 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 0.1680 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 -0.4857 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 -0.9320 2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -0.6699 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -0.1970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 0.4635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 0.9155 -1.4423 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 0.6518 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 1.5292 -2.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (133) b015ea5c-ea0e-40cd-bfec-427b6d6defcc > <source_uuid> (133) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (133) 0.09943813996435222 > <SourceMolNum> (133) 67 > <ConformerNum> (133) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0667 1.5353 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.3636 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7558 0.6477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6257 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.0612 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0956 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 0.6621 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -0.7175 1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0450 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 0.1680 0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 -0.4857 1.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7992 -0.9320 2.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 -0.6699 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -0.1970 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2042 0.4635 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 0.9155 -1.4423 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 0.6518 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 1.5292 -2.0403 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (134) b015ea5c-ea0e-40cd-bfec-427b6d6defcc > <source_uuid> (134) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (134) 0.09943813996435222 > <SourceMolNum> (134) 67 > <ConformerNum> (134) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0618 1.5348 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3645 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7525 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.1674 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.1825 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 1.0125 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7997 -0.1662 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1872 -0.2919 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 -1.1870 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -2.8178 -0.5630 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -1.0163 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -1.9893 -0.5116 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (135) 0b6e5925-b152-4b5b-9478-f77f849b02f4 > <source_uuid> (135) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (135) 0.0982022900238365 > <SourceMolNum> (135) 68 > <ConformerNum> (135) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0618 1.5348 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3645 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7525 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0475 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.1674 0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 1.1825 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2096 1.0125 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7997 -0.1662 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1872 -0.2919 0.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9888 -1.1870 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7456 -2.8178 -0.5630 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -1.0163 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8352 -1.9893 -0.5116 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (136) 0b6e5925-b152-4b5b-9478-f77f849b02f4 > <source_uuid> (136) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (136) 0.0982022900238365 > <SourceMolNum> (136) 68 > <ConformerNum> (136) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0623 1.5352 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3646 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7521 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1669 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 1.1541 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 0.9900 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -0.1563 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -0.3001 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -1.1461 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 -2.6947 -0.6450 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -0.9847 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -1.9381 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (137) 78c43da5-eae6-4ce0-8f69-39a3185c1486 > <source_uuid> (137) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (137) 0.09788942500547246 > <SourceMolNum> (137) 69 > <ConformerNum> (137) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0623 1.5352 0.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3646 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7521 0.6536 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0611 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6692 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7222 1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1669 0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 1.1541 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1920 0.9900 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -0.1563 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -0.3001 0.7616 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -1.1461 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8909 -2.6947 -0.6450 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 -0.9847 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -1.9381 -0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (138) 78c43da5-eae6-4ce0-8f69-39a3185c1486 > <source_uuid> (138) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (138) 0.09788942500547246 > <SourceMolNum> (138) 69 > <ConformerNum> (138) 2 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0606 1.5339 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3643 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -1.0968 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 -1.2877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 -2.6356 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -3.3953 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 -0.1924 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 -0.1395 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3329 1.1500 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 1.8840 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.0221 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 1.2516 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 10 4 1 0 21 11 1 0 20 16 1 0 M END > <reactant_uuid> (139) e8e507bf-37f3-4802-a3b7-f9c04f3294b9 > <source_uuid> (139) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (139) 0.09902659388136201 > <SourceMolNum> (139) 70 > <ConformerNum> (139) 1 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0606 1.5339 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 0.3643 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5757 -1.0968 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 -1.2877 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 -2.6356 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -3.3953 1.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7665 -0.1924 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 -0.1395 0.7179 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3329 1.1500 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 1.8840 1.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 1.0221 0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 1.2516 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 10 4 1 0 21 11 1 0 20 16 1 0 M END > <reactant_uuid> (140) e8e507bf-37f3-4802-a3b7-f9c04f3294b9 > <source_uuid> (140) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (140) 0.09902659388136201 > <SourceMolNum> (140) 70 > <ConformerNum> (140) 2 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0604 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 0.1685 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 1.2612 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 1.0950 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 2.4712 1.2704 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 -0.1716 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 -0.5774 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9613 -1.8871 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -2.3243 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -1.2218 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -1.0965 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 10 4 1 0 20 11 1 0 19 15 1 0 M END > <reactant_uuid> (141) 2d0a1c54-9f3e-493f-9a2a-f55c83bfa825 > <source_uuid> (141) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (141) 0.0991355831309629 > <SourceMolNum> (141) 71 > <ConformerNum> (141) 1 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0604 1.5338 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 0.1685 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 1.2612 0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 1.0950 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 2.4712 1.2704 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 -0.1716 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 -0.5774 0.5529 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9613 -1.8871 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6871 -2.3243 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 -1.2218 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5698 -1.0965 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 10 4 1 0 20 11 1 0 19 15 1 0 M END > <reactant_uuid> (142) 2d0a1c54-9f3e-493f-9a2a-f55c83bfa825 > <source_uuid> (142) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (142) 0.0991355831309629 > <SourceMolNum> (142) 71 > <ConformerNum> (142) 2 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0615 1.5351 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.3651 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7520 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6267 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0626 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6628 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 0.1651 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -1.9806 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 -1.1594 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 -0.1703 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 0.9633 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 2.0228 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 2.8209 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 2.3056 1.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 1.1322 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 10 4 1 0 20 11 1 0 20 16 2 0 M END > <reactant_uuid> (143) 63dae275-6c1b-4402-8beb-8b597b89e012 > <source_uuid> (143) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (143) 0.09772439060991783 > <SourceMolNum> (143) 72 > <ConformerNum> (143) 1 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0615 1.5351 0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5363 0.3651 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7520 0.6553 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -0.6267 0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0626 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0957 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6628 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.7174 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0012 0.1651 0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -0.9984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 -1.9806 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0245 -1.1594 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8314 -0.1703 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2001 0.9633 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7558 2.0228 1.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7039 2.8209 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 2.3056 1.6661 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 1.1322 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 10 4 1 0 20 11 1 0 20 16 2 0 M END > <reactant_uuid> (144) 63dae275-6c1b-4402-8beb-8b597b89e012 > <source_uuid> (144) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (144) 0.09772439060991783 > <SourceMolNum> (144) 72 > <ConformerNum> (144) 2 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 9.4800 0.4890 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2138 0.3356 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 0.7588 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 0.4176 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 0.6172 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 0.1684 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.3635 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 1.5353 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.7569 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6252 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0611 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.7173 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -1.0444 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 -0.4408 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -0.9512 3.2405 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 -0.6225 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 -0.1817 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0658 -0.2417 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 2 1 0 20 4 1 0 16 10 1 0 M END > <reactant_uuid> (145) 700c1cfd-2735-42e8-bc6e-b2eac447290c > <source_uuid> (145) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (145) 0.10085118763310628 > <SourceMolNum> (145) 73 > <ConformerNum> (145) 1 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 9.4800 0.4890 -1.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2138 0.3356 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 0.7588 -1.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1414 0.4176 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 0.6172 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9924 0.1684 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.3635 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 1.5353 0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.7569 0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6252 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0611 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3806 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0955 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6862 0.6617 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0245 -0.7173 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -1.0444 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 -0.4408 1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -0.9512 3.2405 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0316 -0.6225 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7461 -0.1817 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0658 -0.2417 0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 2 1 0 20 4 1 0 16 10 1 0 M END > <reactant_uuid> (146) 700c1cfd-2735-42e8-bc6e-b2eac447290c > <source_uuid> (146) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (146) 0.10085118763310628 > <SourceMolNum> (146) 73 > <ConformerNum> (146) 2 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 9.3958 -0.3515 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2443 -0.2373 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 -0.0952 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 0.9817 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 1.1209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 0.1801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 1.5276 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -0.8939 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 -1.0298 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 3 1 0 16 10 1 0 M END > <reactant_uuid> (147) 4b8b0bd8-b348-48d0-a274-308595350a49 > <source_uuid> (147) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (147) 0.10258608529506909 > <SourceMolNum> (147) 74 > <ConformerNum> (147) 1 $$$$ RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 9.3958 -0.3515 0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2443 -0.2373 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8119 -0.0952 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 0.9817 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 1.1209 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 0.1801 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5392 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 1.5276 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -0.7608 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 -0.8939 1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0057 -1.0298 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 18 3 1 0 16 10 1 0 M END > <reactant_uuid> (148) 4b8b0bd8-b348-48d0-a274-308595350a49 > <source_uuid> (148) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (148) 0.10258608529506909 > <SourceMolNum> (148) 74 > <ConformerNum> (148) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0617 1.5347 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3645 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7526 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.1675 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 1.1878 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2163 1.0195 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0124 2.0406 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 -0.1704 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -1.1845 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 -2.3273 -0.3437 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -1.0207 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -2.0046 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (149) 3921ace2-0c0b-40d4-a6fc-f67979805164 > <source_uuid> (149) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (149) 0.09824682959646563 > <SourceMolNum> (149) 75 > <ConformerNum> (149) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0617 1.5347 0.4822 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3645 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7526 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6266 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1949 -0.0610 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3802 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0936 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6693 0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7222 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6768 -1.0474 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.1675 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 1.1878 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2163 1.0195 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0124 2.0406 1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 -0.1704 0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -1.1845 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 -2.3273 -0.3437 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -1.0207 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -2.0046 -0.4955 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (150) 3921ace2-0c0b-40d4-a6fc-f67979805164 > <source_uuid> (150) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (150) 0.09824682959646563 > <SourceMolNum> (150) 75 > <ConformerNum> (150) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0606 1.5352 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3657 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7521 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6266 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -0.0625 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6627 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.7174 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0450 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1642 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 -0.9981 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -1.9366 -0.6285 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 -1.1840 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 -0.2192 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 0.9443 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 1.9131 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 1.1387 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 2.2668 1.6623 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (151) a21654e5-23ce-465b-95b1-b6582afd3a52 > <source_uuid> (151) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (151) 0.09807414765860711 > <SourceMolNum> (151) 76 > <ConformerNum> (151) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0606 1.5352 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 0.3657 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -0.7521 0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6266 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1923 -0.0625 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 0.3799 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 0.0957 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6627 0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 -0.7174 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0450 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1642 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5814 -0.9981 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -1.9366 -0.6285 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 -1.1840 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7878 -0.2192 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 0.9443 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 1.9131 1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 1.1387 1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3225 2.2668 1.6623 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (152) a21654e5-23ce-465b-95b1-b6582afd3a52 > <source_uuid> (152) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (152) 0.09807414765860711 > <SourceMolNum> (152) 76 > <ConformerNum> (152) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 5.3388 -3.5169 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 -2.3964 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 -0.7938 4.4622 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -2.1496 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 -2.9566 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 -1.0136 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 -0.8629 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 0.1789 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 0.3584 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.5279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -0.7608 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3813 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7169 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 1.0835 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 0.9427 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 -0.0971 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2495 -0.1771 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 6 1 0 18 12 1 0 M END > <reactant_uuid> (153) fac2a233-8538-47d5-9331-353750bd138d > <source_uuid> (153) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (153) 0.10198160862580648 > <SourceMolNum> (153) 77 > <ConformerNum> (153) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 5.3388 -3.5169 3.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3549 -2.3964 3.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8045 -0.7938 4.4622 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -2.1496 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 -2.9566 1.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 -1.0136 1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 -0.8629 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 0.1789 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5389 0.3584 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.5279 0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -0.7608 0.6473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6237 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5086 0.3813 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6627 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0266 -0.7169 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 1.0835 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2121 0.9427 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 -0.0971 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2495 -0.1771 0.6074 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 6 1 0 18 12 1 0 M END > <reactant_uuid> (154) fac2a233-8538-47d5-9331-353750bd138d > <source_uuid> (154) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (154) 0.10198160862580648 > <SourceMolNum> (154) 77 > <ConformerNum> (154) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 3.6829 -3.9274 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -3.0215 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -3.8096 0.5830 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 -1.5982 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -1.0273 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -0.8039 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -0.9355 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7744 -1.8420 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 -0.1438 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 0.7981 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 0.9603 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 0.1624 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.3665 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 1.5387 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.7488 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -0.6272 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -0.0625 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 0.3792 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 0.0932 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 0.6691 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -0.7226 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 -1.0481 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 12 6 1 0 22 16 1 0 M END > <reactant_uuid> (155) 2835856d-be4b-477d-abd9-612ff2ec7360 > <source_uuid> (155) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (155) 0.09655542513647816 > <SourceMolNum> (155) 78 > <ConformerNum> (155) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 3.6829 -3.9274 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -3.0215 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -3.8096 0.5830 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 -1.5982 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4935 -1.0273 -2.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 -0.8039 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 -0.9355 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7744 -1.8420 -1.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 -0.1438 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 0.7981 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 0.9603 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 0.1624 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5344 0.3665 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 1.5387 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.7488 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -0.6272 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -0.0625 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 0.3792 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4167 0.0932 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 0.6691 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 -0.7226 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 -1.0481 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 12 6 1 0 22 16 1 0 M END > <reactant_uuid> (156) 2835856d-be4b-477d-abd9-612ff2ec7360 > <source_uuid> (156) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (156) 0.09655542513647816 > <SourceMolNum> (156) 78 > <ConformerNum> (156) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 8.1040 -1.7903 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7586 -1.8198 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 -1.5427 4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -2.1890 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 -3.8323 1.9131 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -1.0338 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -0.8581 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 0.1780 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 0.3589 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5285 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.7605 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.6238 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 0.3812 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6626 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.7169 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 1.0768 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 0.9478 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -0.0833 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2514 -0.1185 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 6 1 0 18 12 1 0 M END > <reactant_uuid> (157) 6c70fd02-4ea9-4cfd-8f71-a7edef85e88a > <source_uuid> (157) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (157) 0.1019213805560935 > <SourceMolNum> (157) 79 > <ConformerNum> (157) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 8.1040 -1.7903 4.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7586 -1.8198 3.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 -1.5427 4.1854 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -2.1890 2.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 -3.8323 1.9131 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -1.0338 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -0.8581 1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 0.1780 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 0.3589 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 1.5285 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 -0.7605 0.6468 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 -0.6238 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1939 -0.0603 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5087 0.3812 -0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0962 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6626 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0265 -0.7169 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 1.0768 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 0.9478 -0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8182 -0.0833 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2514 -0.1185 0.6789 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 6 1 0 18 12 1 0 M END > <reactant_uuid> (158) 6c70fd02-4ea9-4cfd-8f71-a7edef85e88a > <source_uuid> (158) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (158) 0.1019213805560935 > <SourceMolNum> (158) 79 > <ConformerNum> (158) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 4.5788 -0.7992 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 0.6731 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2952 1.3308 -3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 1.3446 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 3.2667 -1.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 0.6867 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.5307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2376 1.0749 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -0.1745 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -0.7050 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 -0.5287 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 0.1677 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.3642 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 1.5362 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7546 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6262 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.0600 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 0.3807 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.0935 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0478 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 12 6 1 0 22 16 1 0 M END > <reactant_uuid> (159) 152e4bd6-8c72-4b0b-8643-f1e6620884a6 > <source_uuid> (159) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (159) 0.09881368258107032 > <SourceMolNum> (159) 80 > <ConformerNum> (159) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 4.5788 -0.7992 -3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 0.6731 -2.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2952 1.3308 -3.8772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 1.3446 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 3.2667 -1.6835 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8708 0.6867 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2782 0.5307 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2376 1.0749 -1.1975 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -0.1745 0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -0.7050 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 -0.5287 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 0.1677 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.3642 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 1.5362 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7546 0.6491 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6262 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 -0.0600 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5112 0.3807 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.0935 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0236 -0.7224 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 -1.0478 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 12 6 1 0 22 16 1 0 M END > <reactant_uuid> (160) 152e4bd6-8c72-4b0b-8643-f1e6620884a6 > <source_uuid> (160) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (160) 0.09881368258107032 > <SourceMolNum> (160) 80 > <ConformerNum> (160) 2 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 9.1238 -2.7591 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9449 -1.8661 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -0.5516 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7668 -0.1676 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 1.0960 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 1.2623 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 0.1685 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7538 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -1.0974 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 -1.2159 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6956 -2.2672 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 19 4 1 0 17 11 1 0 M END > <reactant_uuid> (161) 0091de72-2d4a-4ada-a7e3-bf6201fd2e4e > <source_uuid> (161) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (161) 0.09912710088068215 > <SourceMolNum> (161) 81 > <ConformerNum> (161) 1 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 9.1238 -2.7591 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9449 -1.8661 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -0.5516 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7668 -0.1676 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 1.0960 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 1.2623 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 0.1685 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7538 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -1.0974 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 -1.2159 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6956 -2.2672 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 19 4 1 0 17 11 1 0 M END > <reactant_uuid> (162) 0091de72-2d4a-4ada-a7e3-bf6201fd2e4e > <source_uuid> (162) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (162) 0.09912710088068215 > <SourceMolNum> (162) 81 > <ConformerNum> (162) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0662 1.5351 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.3637 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.7558 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6255 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -0.0595 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0935 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 0.6684 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -0.7223 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -1.0474 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 0.1688 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -0.5340 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -1.0121 2.6287 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -0.7129 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 -0.1935 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 0.5133 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 1.0301 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 0.7000 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 1.6389 -1.9779 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (163) 6c99fed3-698c-414e-893d-f3c376da658d > <source_uuid> (163) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (163) 0.09990438413513793 > <SourceMolNum> (163) 82 > <ConformerNum> (163) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.0662 1.5351 0.4733 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5361 0.3637 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -0.7558 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -0.6255 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 -0.0595 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.3809 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0935 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 0.6684 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -0.7223 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 -1.0474 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9961 0.1688 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5751 -0.5340 1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -1.0121 2.6287 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9589 -0.7129 1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7785 -0.1935 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 0.5133 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0425 1.0301 -1.3982 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8297 0.7000 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0961 1.6389 -1.9779 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 10 4 1 0 18 11 1 0 M END > <reactant_uuid> (164) 6c99fed3-698c-414e-893d-f3c376da658d > <source_uuid> (164) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (164) 0.09990438413513793 > <SourceMolNum> (164) 82 > <ConformerNum> (164) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0640 1.5330 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3624 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.7570 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.6250 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.0593 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 0.3811 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.0937 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 0.6687 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -1.0472 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 0.1717 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -0.6954 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -0.8464 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -0.1355 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -0.3025 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 0.7365 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4774 1.6323 -1.3869 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 0.8995 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 1.7701 -1.3267 N 0 0 0 0 0 4 0 0 0 0 0 0 3.4543 1.3562 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 3.0771 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 10 4 1 0 18 11 1 0 M CHG 2 19 1 21 -1 M END > <reactant_uuid> (165) c6a27a0e-72bc-4560-ae2f-626e47ed046b > <source_uuid> (165) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (165) 0.1003066553885793 > <SourceMolNum> (165) 83 > <ConformerNum> (165) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0640 1.5330 0.4736 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.3624 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 -0.7570 0.6464 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.6250 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.0593 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 0.3811 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4176 0.0937 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6836 0.6687 0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0238 -0.7222 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 -1.0472 1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 0.1717 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -0.6954 1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9369 -0.8464 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7876 -0.1355 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -0.3025 0.8715 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 0.7365 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4774 1.6323 -1.3869 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 0.8995 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 1.7701 -1.3267 N 0 0 0 0 0 4 0 0 0 0 0 0 3.4543 1.3562 -2.1184 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7465 3.0771 -1.4107 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 10 4 1 0 18 11 1 0 M CHG 2 19 1 21 -1 M END > <reactant_uuid> (166) c6a27a0e-72bc-4560-ae2f-626e47ed046b > <source_uuid> (166) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (166) 0.1003066553885793 > <SourceMolNum> (166) 83 > <ConformerNum> (166) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0618 1.5346 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3643 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7525 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0626 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3800 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.1667 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 1.1838 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 1.0135 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8061 -0.1765 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 -0.3311 0.7495 N 0 0 0 0 0 4 0 0 0 0 0 0 8.9772 0.6690 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7819 -1.5413 1.1041 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9872 -1.1921 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -2.7921 -0.6564 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 -1.0168 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 -1.9825 -0.5197 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 10 4 1 0 20 11 1 0 M CHG 2 15 1 17 -1 M END > <reactant_uuid> (167) 551f7236-c11f-4ea4-9495-4173d815aec8 > <source_uuid> (167) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (167) 0.09767308078396052 > <SourceMolNum> (167) 84 > <ConformerNum> (167) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0618 1.5346 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3643 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7525 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0626 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3800 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.1667 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 1.1838 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 1.0135 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8061 -0.1765 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2327 -0.3311 0.7495 N 0 0 0 0 0 4 0 0 0 0 0 0 8.9772 0.6690 0.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7819 -1.5413 1.1041 O 0 0 0 0 0 1 0 0 0 0 0 0 5.9872 -1.1921 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -2.7921 -0.6564 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5953 -1.0168 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 -1.9825 -0.5197 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 10 4 1 0 20 11 1 0 M CHG 2 15 1 17 -1 M END > <reactant_uuid> (168) 551f7236-c11f-4ea4-9495-4173d815aec8 > <source_uuid> (168) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (168) 0.09767308078396052 > <SourceMolNum> (168) 84 > <ConformerNum> (168) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0621 1.5377 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 0.3675 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.7525 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6266 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0622 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3801 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.0955 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 0.6623 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -0.7175 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 -1.0452 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 0.1610 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 0.9996 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 1.9934 2.2025 N 0 0 0 0 0 4 0 0 0 0 0 0 3.3370 1.7426 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 3.1379 2.4529 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2427 0.8250 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 -0.1804 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -1.0255 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -2.3975 -1.4035 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -0.8566 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -1.6571 -1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 10 4 1 0 20 11 1 0 M CHG 2 13 1 15 -1 M END > <reactant_uuid> (169) 4301e269-dafd-4e68-8a91-ea6920fd93fb > <source_uuid> (169) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (169) 0.09930940431553616 > <SourceMolNum> (169) 85 > <ConformerNum> (169) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 2.0621 1.5377 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5352 0.3675 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.7525 0.6505 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6266 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0622 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3801 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 0.0955 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6856 0.6623 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -0.7175 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6772 -1.0452 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9976 0.1610 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 0.9996 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3324 1.9934 2.2025 N 0 0 0 0 0 4 0 0 0 0 0 0 3.3370 1.7426 2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 3.1379 2.4529 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2427 0.8250 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7860 -0.1804 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 -1.0255 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -2.3975 -1.4035 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -0.8566 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -1.6571 -1.0149 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 10 4 1 0 20 11 1 0 M CHG 2 13 1 15 -1 M END > <reactant_uuid> (170) 4301e269-dafd-4e68-8a91-ea6920fd93fb > <source_uuid> (170) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (170) 0.09930940431553616 > <SourceMolNum> (170) 85 > <ConformerNum> (170) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1726 1.8073 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 0.8436 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 0.6288 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7694 -0.2908 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -1.0086 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6765 -1.9965 -1.0467 N 0 0 0 0 0 4 0 0 0 0 0 0 6.1375 -3.1017 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -1.8209 -1.4056 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6245 -0.7475 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.4093 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 0.1588 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 0.3689 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.5393 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -0.7509 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -0.6267 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 -0.0608 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 0.3801 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.0931 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6685 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.7227 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -1.0478 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 2 1 0 21 15 1 0 M CHG 2 6 1 8 -1 M END > <reactant_uuid> (171) 284be6b9-a6c9-430b-a8b1-3b7f2009f053 > <source_uuid> (171) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (171) 0.09868704423638992 > <SourceMolNum> (171) 86 > <ConformerNum> (171) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1726 1.8073 2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7834 0.8436 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 0.6288 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7694 -0.2908 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 -1.0086 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6765 -1.9965 -1.0467 N 0 0 0 0 0 4 0 0 0 0 0 0 6.1375 -3.1017 -1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9933 -1.8209 -1.4056 O 0 0 0 0 0 1 0 0 0 0 0 0 4.6245 -0.7475 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8268 -1.4093 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 0.1588 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5341 0.3689 0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.5393 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -0.7509 0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -0.6267 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 -0.0608 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 0.3801 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.0931 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6685 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.7227 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 -1.0478 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 2 1 0 21 15 1 0 M CHG 2 6 1 8 -1 M END > <reactant_uuid> (172) 284be6b9-a6c9-430b-a8b1-3b7f2009f053 > <source_uuid> (172) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (172) 0.09868704423638992 > <SourceMolNum> (172) 86 > <ConformerNum> (172) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 6.6055 -2.4356 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -1.1840 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 -0.1792 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 -0.3298 0.8158 N 0 0 0 0 0 4 0 0 0 0 0 0 8.7279 -1.4356 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0418 0.7813 0.8151 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2015 1.0018 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 1.1752 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.1667 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3643 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 1.5346 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7524 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -1.0094 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -1.9662 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 21 1 0 20 2 1 0 19 13 1 0 M CHG 2 4 1 6 -1 M END > <reactant_uuid> (173) 750ca5e7-72f2-42cc-a402-2ba5b1f1a686 > <source_uuid> (173) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (173) 0.09761672517112815 > <SourceMolNum> (173) 87 > <ConformerNum> (173) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 6.6055 -2.4356 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -1.1840 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8047 -0.1792 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2299 -0.3298 0.8158 N 0 0 0 0 0 4 0 0 0 0 0 0 8.7279 -1.4356 1.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0418 0.7813 0.8151 O 0 0 0 0 0 1 0 0 0 0 0 0 6.2015 1.0018 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 1.1752 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0019 0.1667 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 0.3643 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 1.5346 0.4821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 -0.7524 0.6559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6267 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0627 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.3799 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 0.0957 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6629 0.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -0.7173 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -1.0451 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -1.0094 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -1.9662 -0.5366 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 2 0 20 21 1 0 20 2 1 0 19 13 1 0 M CHG 2 4 1 6 -1 M END > <reactant_uuid> (174) 750ca5e7-72f2-42cc-a402-2ba5b1f1a686 > <source_uuid> (174) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (174) 0.09761672517112815 > <SourceMolNum> (174) 87 > <ConformerNum> (174) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.3822 2.2440 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 1.0487 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 0.8102 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1535 1.6568 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -0.3060 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.2083 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 -2.3594 -0.8571 N 0 0 0 0 0 4 0 0 0 0 0 0 5.6674 -3.1691 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7889 -2.5895 -0.9018 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5255 -0.9652 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1587 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 0.3691 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 2 1 0 21 15 1 0 M CHG 2 7 1 9 -1 M END > <reactant_uuid> (175) 8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 > <source_uuid> (175) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (175) 0.0998195877725791 > <SourceMolNum> (175) 88 > <ConformerNum> (175) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.3822 2.2440 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 1.0487 1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 0.8102 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1535 1.6568 1.7295 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -0.3060 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -1.2083 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4327 -2.3594 -0.8571 N 0 0 0 0 0 4 0 0 0 0 0 0 5.6674 -3.1691 -1.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7889 -2.5895 -0.9018 O 0 0 0 0 0 1 0 0 0 0 0 0 4.5255 -0.9652 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0017 0.1587 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5358 0.3691 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 1.5368 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -0.7518 0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0620 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5074 0.3801 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.0955 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0254 -0.7175 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -1.0450 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 2 1 0 21 15 1 0 M CHG 2 7 1 9 -1 M END > <reactant_uuid> (176) 8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 > <source_uuid> (176) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (176) 0.0998195877725791 > <SourceMolNum> (176) 88 > <ConformerNum> (176) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1722 1.1739 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 0.5309 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 0.2961 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 0.6508 -1.5858 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7645 -0.3166 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.6809 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -0.4305 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -0.7562 2.8643 N 0 0 0 0 0 4 0 0 0 0 0 0 2.9237 -0.0239 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.7776 3.6851 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9957 0.1655 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 0.3650 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 1.5369 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7552 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6263 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.0615 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 0.3804 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.0955 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6620 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7175 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 2 1 0 21 15 1 0 M CHG 2 8 1 10 -1 M END > <reactant_uuid> (177) 3f173380-73d2-4980-9611-6630087b1465 > <source_uuid> (177) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (177) 0.099488901386616 > <SourceMolNum> (177) 89 > <ConformerNum> (177) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 4.1722 1.1739 -1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 0.5309 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 0.2961 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9709 0.6508 -1.5858 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7645 -0.3166 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 -0.6809 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 -0.4305 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -0.7562 2.8643 N 0 0 0 0 0 4 0 0 0 0 0 0 2.9237 -0.0239 3.2486 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -1.7776 3.6851 O 0 0 0 0 0 1 0 0 0 0 0 0 3.9957 0.1655 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 0.3650 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 1.5369 0.4727 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 -0.7552 0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6263 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 -0.0615 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5078 0.3804 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.0955 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6620 0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7175 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0450 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 2 1 0 21 15 1 0 M CHG 2 8 1 10 -1 M END > <reactant_uuid> (178) 3f173380-73d2-4980-9611-6630087b1465 > <source_uuid> (178) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (178) 0.099488901386616 > <SourceMolNum> (178) 89 > <ConformerNum> (178) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 7.2481 1.8313 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 0.8745 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.2561 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 -1.1768 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -2.2691 -0.7904 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 -0.9733 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 0.1610 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3683 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 1.5368 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -0.7525 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.0604 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -0.7223 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.0474 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 1.0961 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 2.2272 1.8543 N 0 0 0 0 0 4 0 0 0 0 0 0 4.7335 3.3832 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.0411 2.8803 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 2 1 0 17 11 1 0 M CHG 2 19 1 21 -1 M END > <reactant_uuid> (179) 57c24845-2684-4032-85aa-d42fb2cdd9ec > <source_uuid> (179) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (179) 0.10030078291867485 > <SourceMolNum> (179) 90 > <ConformerNum> (179) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 7.2481 1.8313 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2797 0.8745 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -0.2561 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9099 -1.1768 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4059 -2.2691 -0.7904 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5327 -0.9733 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 0.1610 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3683 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 1.5368 0.4747 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -0.7525 0.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6262 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.0604 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 0.3804 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6687 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -0.7223 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.0474 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 1.0961 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 2.2272 1.8543 N 0 0 0 0 0 4 0 0 0 0 0 0 4.7335 3.3832 1.5691 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.0411 2.8803 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 7 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 2 1 0 17 11 1 0 M CHG 2 19 1 21 -1 M END > <reactant_uuid> (180) 57c24845-2684-4032-85aa-d42fb2cdd9ec > <source_uuid> (180) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (180) 0.10030078291867485 > <SourceMolNum> (180) 90 > <ConformerNum> (180) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 10.6032 -0.1426 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1283 0.2506 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -0.3188 3.2762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -0.3131 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 -0.8567 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -0.1826 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 1.0613 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 1.2355 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1678 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3641 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.7536 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6266 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.0782 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 -1.2689 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 -2.5802 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 1 0 20 21 2 0 21 22 1 0 21 6 1 0 19 13 1 0 M END > <reactant_uuid> (181) 2cf53a7b-a942-43c1-a30c-0d0dfe3468d8 > <source_uuid> (181) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (181) 0.09852816970202469 > <SourceMolNum> (181) 91 > <ConformerNum> (181) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 10.6032 -0.1426 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1283 0.2506 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5010 -0.3188 3.2762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.2869 -0.3131 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 -0.8567 -0.4162 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8097 -0.1826 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 1.0613 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 1.2355 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1678 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5371 0.3641 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 1.5337 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6532 -0.7536 0.6561 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 -0.6266 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 -0.0624 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.3801 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 0.0959 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 0.6630 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.7172 1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -1.0449 1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -1.0782 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 -1.2689 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 -2.5802 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 20 1 0 20 21 2 0 21 22 1 0 21 6 1 0 19 13 1 0 M END > <reactant_uuid> (182) 2cf53a7b-a942-43c1-a30c-0d0dfe3468d8 > <source_uuid> (182) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (182) 0.09852816970202469 > <SourceMolNum> (182) 91 > <ConformerNum> (182) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 4.2333 4.6187 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 3.5668 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 4.0769 0.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 2.1886 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9698 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 1.0624 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 0.8458 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.2489 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -1.1520 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -2.2758 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 -0.9447 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 0.1603 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.3687 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 1.5373 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.7525 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -0.6262 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.0603 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.3805 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6686 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 12 6 1 0 22 16 1 0 M END > <reactant_uuid> (183) 3b7018fc-2ce3-4c44-9a60-c7924fd56af0 > <source_uuid> (183) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (183) 0.10055473735156038 > <SourceMolNum> (183) 92 > <ConformerNum> (183) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 4.2333 4.6187 2.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 3.5668 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0791 4.0769 0.2016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3909 2.1886 2.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 1.9698 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8859 1.0624 1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 0.8458 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -0.2489 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9126 -1.1520 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 -2.2758 -0.9413 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 -0.9447 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 0.1603 0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 0.3687 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 1.5373 0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.7525 0.6484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2546 -0.6262 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.0603 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 0.3805 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.0934 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 0.6686 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -0.7224 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -1.0475 1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 12 6 1 0 22 16 1 0 M END > <reactant_uuid> (184) 3b7018fc-2ce3-4c44-9a60-c7924fd56af0 > <source_uuid> (184) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (184) 0.10055473735156038 > <SourceMolNum> (184) 92 > <ConformerNum> (184) 2 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 8.1999 1.1199 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.6581 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 1.8820 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 1.9207 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 3.6207 -0.5447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 0.9606 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8044 -0.1113 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -1.0208 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 -2.0964 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -0.8715 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 0.1787 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.3585 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 1.5280 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -0.7607 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6238 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0963 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6627 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -0.7168 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 1.0928 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 22 2 0 22 6 1 0 21 15 1 0 M END > <reactant_uuid> (185) e4839cff-3b3b-42e6-ada1-ef047c77d849 > <source_uuid> (185) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (185) 0.10198671560079779 > <SourceMolNum> (185) 93 > <ConformerNum> (185) 1 $$$$ RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 8.1999 1.1199 -3.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.6581 -2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 1.8820 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1074 1.9207 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 3.6207 -0.5447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2272 0.9606 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8044 -0.1113 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -1.0208 1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 -2.0964 1.9911 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -0.8715 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0071 0.1787 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.3585 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0621 1.5280 0.4714 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6513 -0.7607 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 -0.6238 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 -0.0602 -0.7898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5085 0.3813 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.0963 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.6627 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0267 -0.7168 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6788 -1.0440 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 1.0928 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 11 22 2 0 22 6 1 0 21 15 1 0 M END > <reactant_uuid> (186) e4839cff-3b3b-42e6-ada1-ef047c77d849 > <source_uuid> (186) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (186) 0.10198671560079779 > <SourceMolNum> (186) 93 > <ConformerNum> (186) 2 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0642 1.5291 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 0.3591 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -0.7603 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -0.6234 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -0.0587 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 0.3814 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 0.0939 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 0.6686 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -0.7217 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -1.0462 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1781 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 1.0391 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 0.8816 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 -0.1288 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -0.9523 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 -1.9487 2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1262 -2.3665 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -3.7925 3.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 -1.6874 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -0.8047 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 10 4 1 0 20 11 1 0 20 15 2 0 M END > <reactant_uuid> (187) 5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3 > <source_uuid> (187) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (187) 0.10256242584254886 > <SourceMolNum> (187) 94 > <ConformerNum> (187) 1 $$$$ RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 2.0642 1.5291 0.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 0.3591 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6522 -0.7603 0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2528 -0.6234 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1969 -0.0587 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 0.3814 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4181 0.0939 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 0.6686 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 -0.7217 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -1.0462 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0035 0.1781 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 1.0391 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 0.8816 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 -0.1288 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9903 -0.9523 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3356 -1.9487 2.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1262 -2.3665 2.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9161 -3.7925 3.8761 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 -1.6874 2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -0.8047 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 10 4 1 0 20 11 1 0 20 15 2 0 M END > <reactant_uuid> (188) 5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3 > <source_uuid> (188) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (188) 0.10256242584254886 > <SourceMolNum> (188) 94 > <ConformerNum> (188) 2 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.8295 -1.4063 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -0.6927 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -0.8894 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 -0.2290 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 0.6252 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9854 1.2890 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 0.8102 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 1.7125 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 0.1598 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 0.3677 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 1.5389 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.7511 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6270 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -0.0627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 0.0953 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -0.7177 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -1.0454 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 2 1 0 19 13 1 0 M END > <reactant_uuid> (189) 66753e07-fad8-4032-8585-5e14338a8a2f > <source_uuid> (189) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (189) 0.09790486613023586 > <SourceMolNum> (189) 95 > <ConformerNum> (189) 1 $$$$ RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 3.8295 -1.4063 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6208 -0.6927 -0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -0.8894 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7817 -0.2290 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 0.6252 1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9854 1.2890 2.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 0.8102 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1565 1.7125 2.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9973 0.1598 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 0.3677 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 1.5389 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6544 -0.7511 0.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 -0.6270 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 -0.0627 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 0.3797 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 0.0953 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 0.6623 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -0.7177 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6773 -1.0454 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 9 2 1 0 19 13 1 0 M END > <reactant_uuid> (190) 66753e07-fad8-4032-8585-5e14338a8a2f > <source_uuid> (190) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (190) 0.09790486613023586 > <SourceMolNum> (190) 95 > <ConformerNum> (190) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 6.5862 3.1519 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 1.9382 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 0.9853 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 1.1473 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1664 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.3650 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.5355 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.7519 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0612 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0935 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7223 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -0.9801 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -1.9273 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -3.1217 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -1.1367 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 -0.1637 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 -0.3356 0.7410 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 5 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 20 3 1 0 15 9 1 0 M END > <reactant_uuid> (191) 9c62372c-ab58-4fde-9933-8e31693c0c1d > <source_uuid> (191) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (191) 0.09789101843516054 > <SourceMolNum> (191) 96 > <ConformerNum> (191) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 6.5862 3.1519 2.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0408 1.9382 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 0.9853 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8098 1.1473 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1664 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 0.3650 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 1.5355 0.4826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 -0.7519 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6267 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.0612 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 0.3801 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4173 0.0935 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 0.6692 0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.7223 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -1.0476 1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6041 -0.9801 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 -1.9273 -0.6848 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -3.1217 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0006 -1.1367 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7886 -0.1637 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1327 -0.3356 0.7410 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 5 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 21 1 0 20 3 1 0 15 9 1 0 M END > <reactant_uuid> (192) 9c62372c-ab58-4fde-9933-8e31693c0c1d > <source_uuid> (192) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (192) 0.09789101843516054 > <SourceMolNum> (192) 96 > <ConformerNum> (192) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 8.9643 -1.0549 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.2800 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 -0.1430 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 -0.7710 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -0.6079 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -1.1796 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -1.9852 3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 0.1722 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.3617 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 1.5327 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -0.7587 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.6245 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -0.0608 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 0.3808 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 0.0958 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 0.6620 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -0.7171 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0441 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 0.8128 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1746 0.6519 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 1.2702 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 1 0 19 20 2 0 20 21 1 0 20 3 1 0 18 12 1 0 M END > <reactant_uuid> (193) 8fbbe910-b631-47d3-9395-61573276905a > <source_uuid> (193) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (193) 0.10145832122266188 > <SourceMolNum> (193) 97 > <ConformerNum> (193) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 8.9643 -1.0549 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1953 -0.2800 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 -0.1430 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0159 -0.7710 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -0.6079 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -1.1796 2.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3165 -1.9852 3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9984 0.1722 0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 0.3617 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0665 1.5327 0.4688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 -0.7587 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 -0.6245 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 -0.0608 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 0.3808 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4166 0.0958 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 0.6620 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 -0.7171 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0441 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 0.8128 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1746 0.6519 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 1.2702 -1.3801 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 1 0 19 20 2 0 20 21 1 0 20 3 1 0 18 12 1 0 M END > <reactant_uuid> (194) 8fbbe910-b631-47d3-9395-61573276905a > <source_uuid> (194) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (194) 0.10145832122266188 > <SourceMolNum> (194) 97 > <ConformerNum> (194) 2 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 8.5162 1.6337 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 1.7520 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 0.8537 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -0.2727 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 -1.1629 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -0.9517 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -1.8192 -0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1617 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3671 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 1.5363 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -0.7518 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0624 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.3800 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.0956 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6625 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -1.0451 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 1.0744 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 2.1610 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 3.1852 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 1 0 19 3 1 0 18 12 1 0 M END > <reactant_uuid> (195) 1f6cc9ef-471e-44ca-bc5e-c4708ed411dd > <source_uuid> (195) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (195) 0.09848466285237444 > <SourceMolNum> (195) 98 > <ConformerNum> (195) 1 $$$$ RDKit 3D 21 22 0 0 0 0 0 0 0 0999 V2000 8.5162 1.6337 1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0990 1.7520 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2498 0.8537 1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7742 -0.2727 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9356 -1.1629 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 -0.9517 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7784 -1.8192 -0.8091 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 0.1617 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 0.3671 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0597 1.5363 0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6541 -0.7518 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 -0.6265 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -0.0624 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 0.3800 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4161 0.0956 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 0.6625 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.7175 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 -1.0451 1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 1.0744 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 2.1610 1.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 3.1852 2.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 1 0 19 3 1 0 18 12 1 0 M END > <reactant_uuid> (196) 1f6cc9ef-471e-44ca-bc5e-c4708ed411dd > <source_uuid> (196) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (196) 0.09848466285237444 > <SourceMolNum> (196) 98 > <ConformerNum> (196) 2 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 1.2618 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 1.0951 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7622 -0.1676 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 -0.5660 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9588 -1.8471 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1730 -2.7039 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5478 -3.4334 1.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -2.3168 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -1.2194 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -1.0974 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 20 1 0 20 21 2 0 10 4 1 0 21 11 1 0 20 14 1 0 M END > <reactant_uuid> (197) ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d > <source_uuid> (197) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (197) 0.0991211499751241 > <SourceMolNum> (197) 99 > <ConformerNum> (197) 1 $$$$ RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 2.0605 1.5338 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 0.3643 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6537 -0.7537 0.6538 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -0.6264 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -0.0608 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3804 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.0938 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 0.6694 0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0249 -0.7220 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0473 1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 0.1685 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8608 1.2618 0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 1.0951 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7622 -0.1676 0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 -0.5660 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9588 -1.8471 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1730 -2.7039 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5478 -3.4334 1.6906 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6959 -2.3168 0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9565 -1.2194 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5706 -1.0974 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 20 1 0 20 21 2 0 10 4 1 0 21 11 1 0 20 14 1 0 M END > <reactant_uuid> (198) ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d > <source_uuid> (198) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (198) 0.0991211499751241 > <SourceMolNum> (198) 99 > <ConformerNum> (198) 2 $$$$ RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0615 1.5275 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -0.7609 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 0.1801 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -0.8950 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 -1.0299 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8131 -0.0929 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2003 -0.2197 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 0.9827 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.1223 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 10 4 1 0 17 11 1 0 M END > <reactant_uuid> (199) 9750a3fa-97eb-444a-bc34-8ea1560759f4 > <source_uuid> (199) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (199) 0.10259243646429834 > <SourceMolNum> (199) 100 > <ConformerNum> (199) 1 $$$$ RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0615 1.5275 0.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 0.3584 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6515 -0.7609 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2524 -0.6236 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 -0.0586 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5126 0.3816 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 0.0942 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.6691 0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -0.7216 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 -1.0463 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 0.1801 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -0.8950 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0062 -1.0299 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8131 -0.0929 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2003 -0.2197 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2217 0.9827 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8309 1.1223 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 10 4 1 0 17 11 1 0 M END > <reactant_uuid> (200) 9750a3fa-97eb-444a-bc34-8ea1560759f4 > <source_uuid> (200) 33509b1f-56f4-4a43-bc9f-5aea174b9dad > <EmbedRMS> (200) 0.10259243646429834 > <SourceMolNum> (200) 100 > <ConformerNum> (200) 2 $$$$ gzip: outp.sdf.gz: unexpected end of file