Mercurial > repos > bgruening > ctb_im_conformers
view test-data/XChemReactionMaker1.sdf @ 1:a4b1474efada 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 11:37:32 -0400 |
| parents | b6cdd73f0c14 |
| children |
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CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -6.8855 0.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -0.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 -0.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 1.2077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 1.4579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4924 0.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 0.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5094 1.9584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -0.6032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 -0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -1.5087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -1.2585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 0.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8587 0.3977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4235 1.3032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -1.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -2.2594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4941 -1.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 3 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> df65c0e8-c7dd-492f-b1ee-c58c7e484dda > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 0.1344 2.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 0.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -0.4144 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -1.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5095 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 1.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 1.2758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8388 0.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 1.3131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2649 2.4523 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7878 -0.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -1.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -0.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -2.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -1.8290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 -3.5192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 10 4 1 0 0 0 0 17 11 1 0 0 0 0 M CHG 1 18 1 M CHG 1 20 -1 M END > <reactant_uuid> 4a142b81-8e73-42e4-8a85-6e1a1f3d56ee > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -0.8399 -3.0122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -1.7738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5325 -0.5353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -0.6490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6776 -2.0011 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 0.5895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2251 1.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 2.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 0.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 0.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 2.2826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4589 -0.3080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9546 -0.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 -1.4327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -1.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 0.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4416 0.1468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0996 1.2715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 1.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 3 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> 63559199-63e8-4c8e-9268-431287f744bb > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -5.1843 -3.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 -2.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7986 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6043 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 1.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 3.2101 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 0.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 0.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 2.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -0.5856 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -1.7856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 -1.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1929 -0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6915 -0.3248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 0.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 19 3 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 237378f5-8975-4262-acc5-936e704a784e > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 -6.1593 -0.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 -2.4353 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 2 1 0 0 0 0 15 9 1 0 0 0 0 M END > <reactant_uuid> e797baee-1ef0-4e16-a52b-c46cee9c3816 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2594 -2.2017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -0.8819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 0.3953 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 0.3527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6192 1.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 1.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8314 0.2675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3308 0.2249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 -1.0097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 -0.9671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9528 -0.8393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 -2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2388 -2.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 -0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -0.7115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 0.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3772 1.8856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 1.8429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6656 0.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 1.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 19 14 1 0 0 0 0 M END > <reactant_uuid> b22bca35-9de8-4b75-a678-3407df74df63 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 23 0 0 0 0 0 0 0 0999 V2000 -0.2923 1.4361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 -0.9907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8578 1.0259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4233 0.6156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 1.1511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1864 -0.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7852 -1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -0.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 -2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4183 -3.0074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9838 -2.5971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -1.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9112 -0.1703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0755 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 2.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 2.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 1.8464 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 0.3652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 10 4 1 0 0 0 0 21 11 1 0 0 0 0 21 16 1 0 0 0 0 M END > <reactant_uuid> ac5ad4e3-e047-4d72-aa94-cc59ef184e5b > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 -4.8412 -3.9476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 -2.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 -1.2123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4856 0.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3771 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6376 4.1081 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 0.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 0.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6077 1.8238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 -0.7612 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 -0.6108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 -1.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 -1.6778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3455 -0.3101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 -0.1598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4691 0.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 0.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 -1.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 20 2 0 0 0 0 20 3 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> 682bbdc9-ae06-420d-a7b8-7dd5097fa58c > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 0.1857 2.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 -0.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -1.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2703 -1.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9007 -0.0657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3946 0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 1.1608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 1.0262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 0.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8022 1.8489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2962 1.7143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 0.3532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -0.8733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 -2.2344 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -0.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 -1.9652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 10 4 1 0 0 0 0 17 11 1 0 0 0 0 M END > <reactant_uuid> f0a5bed1-c853-4b79-a075-80c580c90024 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -7.3987 -0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 -0.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4244 0.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8506 1.4234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 1.6194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4501 0.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 0.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 2.0114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 -0.5644 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 -0.3684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -1.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8379 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 0.0236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8989 0.2196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0113 1.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -2.1463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -1.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 3 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> fb200304-faaf-4632-a4ba-abd2e7aebb08 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 6.3919 -2.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 -0.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.4757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -1.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 -1.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -0.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0815 0.2097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 1.6078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 -0.9599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 0.8951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4681 -0.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9506 -0.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -1.6726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4422 -1.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.1509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 2.5490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 3.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 17 20 2 0 0 0 0 20 3 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> 82941378-7bf6-49b8-9e3a-f371e7606eb1 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 22 0 0 0 0 0 0 0 0999 V2000 -4.6910 3.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8951 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -2.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2216 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4051 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7861 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2076 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8265 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5141 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 1.5640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 19 20 1 0 0 0 0 20 2 1 0 0 0 0 19 4 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 403b5659-2f1c-49bc-b3ab-bd94fdde3d05 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.3498 1.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -0.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 2.1313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0167 -0.7097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -2.3792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> fb8861f6-fa0a-4ac5-9c5e-32a8523da6d0 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 23 24 0 0 0 0 0 0 0 0999 V2000 1.8189 2.1818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 0.8474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9466 -0.4132 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 -0.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 -1.6001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7559 -1.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4411 -0.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9393 -0.1184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6282 1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 0.9948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 0.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1775 2.0344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6756 1.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3609 0.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 0.5527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 0.4790 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 2.0508 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7854 -0.9455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 -1.9686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 -2.0423 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4204 -3.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0498 -0.5606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 19 23 2 0 0 0 0 10 4 1 0 0 0 0 23 11 1 0 0 0 0 M CHG 1 20 1 M CHG 1 22 -1 M END > <reactant_uuid> 262f46ca-066c-44f4-8233-0929e73bb8a7 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -7.2483 -1.6016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7485 -1.6239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 -1.6462 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 -0.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 2.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 0.9069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 0.8846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 2.1723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0201 -0.4254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 -0.4478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 -1.7578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -1.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 -0.5147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 0.8177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 0.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 19 4 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 389ce5d9-0b6e-484b-add2-696173286ba7 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -7.5544 1.2888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5445 0.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5345 -0.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 -0.6090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6136 0.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 1.1403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1382 0.0313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 0.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7827 1.7806 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -0.7576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 -1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 -1.2263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 0.2029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7236 1.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 0.9918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -1.3979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0591 -1.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 3 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 4 1 0 0 0 0 17 11 1 0 0 0 0 M END > <reactant_uuid> a5e26ae8-b372-4719-9fdb-c5edbd8abe2f > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -6.9962 -1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8771 -0.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1826 0.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 -1.0720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3335 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6389 1.3954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5198 2.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 0.4559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 -1.4825 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 0.9849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 0.5151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 -0.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 -0.4244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4520 -0.8941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 1.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -0.5429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -2.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 20 5 1 0 0 0 0 19 13 1 0 0 0 0 M CHG 1 6 -1 M CHG 1 7 -1 M CHG 1 8 -1 M END > <reactant_uuid> 6fc4cd09-2c74-42cc-9575-38da9605d00b > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -4.9896 -3.4199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8023 -2.5033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 -1.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -0.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 0.4699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4026 1.9565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2152 2.8731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 2.3031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 0.2465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -1.2401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9472 1.1631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -0.8935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9223 -1.4635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -0.5469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4972 -1.1169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 0.9397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 1.5097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 4 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> c31f8da7-fe52-42e7-a6a8-1fe52ac06707 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 23 24 0 0 0 0 0 0 0 0999 V2000 5.8954 -2.5772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 -1.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6659 -1.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -2.5305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -2.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -1.1966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8336 -1.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6037 -2.4605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 0.1373 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 0.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7928 1.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 0.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5625 0.2307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -1.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 -1.1266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4364 0.0906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 0.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 1.3545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9766 2.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 3.9756 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 3.3947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 1.9353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 18 3 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> 1e32e709-8c4c-4d83-b897-ce0afa9278cf > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 5.9926 -2.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 -1.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8464 -0.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 -0.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3291 0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -0.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.6277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 0.8738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 0.4685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 1.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 1.1113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5208 -0.3421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9650 -0.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -1.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 -0.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 1.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 2.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2176 1.0415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 1.4468 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 3 1 0 0 0 0 15 9 1 0 0 0 0 M END > <reactant_uuid> bceee27f-6e8e-435b-b382-c134becb9603 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 -6.3117 -2.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -1.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 -0.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -1.4466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -0.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 1.1489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 2.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 2.3463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 1.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 0.9482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2967 -0.3830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 -1.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7922 -0.5836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2907 -0.6505 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1009 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 0.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7003 -0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 20 2 0 0 0 0 20 5 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> f4e4b247-6731-40e4-9f55-97755983400a > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1593 -0.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 -2.4353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> a2ecdb48-22f3-459e-891d-85618c3baaf7 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 25 27 0 0 0 0 0 0 0 0999 V2000 -8.7520 0.9036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -0.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5256 -1.6846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3974 -0.1944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7634 1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 1.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 0.0670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 -1.0311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -0.9004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 0.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 0.5898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 1.9492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -0.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7833 -1.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2776 -1.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9116 -0.2469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4059 -0.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0513 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5570 0.8512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2138 1.6878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 -1.2925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.4232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 11 22 1 0 0 0 0 22 23 2 0 0 0 0 7 24 1 0 0 0 0 24 25 1 0 0 0 0 25 4 1 0 0 0 0 23 8 1 0 0 0 0 21 15 1 0 0 0 0 M END > <reactant_uuid> 644e0fe8-9653-475c-a9f2-bd7525fb2895 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 0.9477 2.3193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 1.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8945 -0.2782 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 -0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -1.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -0.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 -0.4011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 0.9438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3284 1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0517 2.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 2.4115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 1.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6046 -0.1860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -1.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 -2.7835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8807 -1.4387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -0.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3816 -1.5309 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 15 19 2 0 0 0 0 19 20 1 0 0 0 0 10 4 1 0 0 0 0 19 11 1 0 0 0 0 M CHG 1 16 1 M CHG 1 18 -1 M END > <reactant_uuid> 2c97e86b-5abe-4da7-9cf2-e1a61578ac99 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 -1.4938 -2.1853 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3198 -0.2591 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 1.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -0.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 0.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 2 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 03c1c287-a901-400f-b7e1-144459420b54 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 23 0 0 0 0 0 0 0 0999 V2000 1.0747 -3.1708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7645 -1.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -1.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 -0.4382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4512 -0.3696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 2.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 2.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -0.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 -1.9761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 0.6193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 1.8141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 1.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8465 0.4135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3449 0.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 -0.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5394 -0.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 11 2 1 0 0 0 0 21 15 1 0 0 0 0 9 4 1 0 0 0 0 M END > <reactant_uuid> 9a7e48c5-08d9-4ebf-94c7-1cd7d588e3a0 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -2.4102 -3.2019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 -1.6806 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -0.6173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1669 -0.7701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0453 0.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4314 1.8145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 1.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 0.7513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 0.9040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 2.2726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -0.3119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8019 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 -1.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -1.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7863 0.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 0.2989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 1.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 1.2094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 4 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> 1bda08d2-8768-4747-8d24-fdddef3a8bf1 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 -5.0554 -2.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2564 -1.3976 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9869 -2.1966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5259 -0.5986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 -0.1281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 1.1986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 2.4681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1595 1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 2.2965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0393 -0.2996 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -0.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -1.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -1.7407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 -0.4712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0350 -0.5284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 0.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 -0.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 20 2 0 0 0 0 20 5 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> 04cfe3a5-fed6-44c6-a11e-7f1f1b0b9462 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 0.2236 1.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -0.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 -1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5808 0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 2.2481 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -2.8708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> be720833-54c6-469a-bb5f-7c671691e9a8 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -5.6524 -2.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -2.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 -1.0454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 0.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 2.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 1.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 1.9920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 -0.5929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 -1.5084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -0.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 0.0103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 1.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0408 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -0.8945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 19 3 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> b187b254-8cdd-4798-80e0-d32a4a9a965e > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 -6.5024 1.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6304 0.1713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 0.3162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5164 1.6816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 1.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 0.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 2.1164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -0.4695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7065 -0.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -1.5451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 -1.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6925 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1855 0.1102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8205 1.1858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 1.0408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7724 -0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 -0.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -2.2697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 -3.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 18 3 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> 84080cb2-47c0-45d1-b6b3-75c35dfa640b > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -5.4643 0.4016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9673 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 1.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 3.0884 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8029 1.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9731 0.6828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 0.7766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1913 2.1199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3536 -0.4731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 -0.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6804 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 -1.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 -0.1919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3419 -0.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 1.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5181 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6405 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1376 -0.7543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 -2.0976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 -2.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9752 -3.3473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 2 1 0 0 0 0 16 10 1 0 0 0 0 M CHG 1 19 1 M CHG 1 21 -1 M END > <reactant_uuid> f5b33b09-d3da-4354-9b02-5b5afc0d58e9 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 1.1002 2.2208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1293 -0.3771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8936 -1.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -0.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1289 -0.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 0.9638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 0.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8996 2.1873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3995 2.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 0.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 0.8463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 -1.7348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 -1.7516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3414 -3.0254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 -0.4107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 16 20 2 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 M CHG 1 17 1 M CHG 1 19 -1 M END > <reactant_uuid> f8851b20-4f97-4a1c-a06e-129986c791fc > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -1.8586 -3.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 -2.1992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 -1.0589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8076 -1.3327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 -0.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 2.3621 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 1.4956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8325 0.3552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3576 0.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1427 2.0431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -0.5113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -0.2376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -1.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0413 0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 0.5837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 1.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 3 1 0 0 0 0 19 13 1 0 0 0 0 M CHG 1 4 -1 M CHG 1 5 -1 M CHG 1 8 -1 M END > <reactant_uuid> fe7d70a3-8bf3-4653-bf7a-b199ad5ae2ef > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 0.1743 1.9941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3818 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -0.5771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 -0.3621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 -1.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 -1.3252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 0.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5873 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 1.5641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2792 1.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.0441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3198 -0.2591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 -1.2222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4223 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 -2.1853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 10 4 1 0 0 0 0 17 11 1 0 0 0 0 M END > <reactant_uuid> fb896516-870f-46e4-b84f-88e47be50ca8 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 21 0 0 0 0 0 0 0 0999 V2000 0.5903 1.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 -0.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -1.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1281 -1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5631 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 0.5524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5374 1.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0767 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 -0.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -1.4936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -1.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -0.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 -0.7700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2184 0.6471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 1.5528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 0.6954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 1.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 10 4 1 0 0 0 0 19 11 1 0 0 0 0 18 14 1 0 0 0 0 M END > <reactant_uuid> bc11a597-6f70-4bfa-bf50-2a9119c8debe > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 1.1458 1.9204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 0.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -0.6553 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 -0.4588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 -1.6484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -0.0658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4345 0.1307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0337 1.1238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 0.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 0.3378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 1.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 1.3308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 -0.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3758 -0.2518 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8629 -0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5724 1.2353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 -1.7388 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -1.2448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -1.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 14 19 1 0 0 0 0 19 20 2 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 M END > <reactant_uuid> 7f9b904a-3d95-485f-ac00-60e97058b12f > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 24 25 0 0 0 0 0 0 0 0999 V2000 -7.6114 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9726 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0056 -2.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5784 0.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 0.5364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 2.0358 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 -0.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 0.5781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8659 1.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3665 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 0.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9187 0.7031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 2.0225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -0.5746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 -0.5329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 -1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4892 -1.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2028 -0.4495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7022 -0.4078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4170 0.8282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 0.7865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 -0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7938 -0.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 12 23 1 0 0 0 0 23 24 2 0 0 0 0 24 9 1 0 0 0 0 22 16 1 0 0 0 0 M END > <reactant_uuid> 42eeb9e1-3bcc-4e4b-a20d-7726203afd4c > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -7.7638 0.7028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2807 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3449 -0.2452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 -0.0209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3144 1.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8312 1.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 0.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 2.0485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 -0.5204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 -0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9424 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4256 -1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9729 0.1525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4561 0.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 1.3248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 1.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 -0.9689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -2.1412 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9259 -1.1932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 -2.5898 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 4 1 0 0 0 0 17 11 1 0 0 0 0 M END > <reactant_uuid> 9f5c0b5e-824c-479a-9530-6959a9186538 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 0.2236 1.8705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 0.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -0.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1477 -0.4312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 -1.5821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 0.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5808 0.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 1.2351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 0.2041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7318 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2095 1.0972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1715 2.2481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 -0.3113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7631 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2787 -2.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2854 -1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> 2b258198-d16e-4c9a-90c4-9a3182398b69 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6348 -4.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -2.8777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7877 -1.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -1.4485 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 -0.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -0.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9353 0.8803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2631 2.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7657 2.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 1.0568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 2.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 -0.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -1.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 0.1571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3716 0.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 1.4098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5517 1.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 10 5 1 0 0 0 0 20 14 1 0 0 0 0 M END > <reactant_uuid> 748a2c9d-4b3d-43b6-bbbd-58c08160a76c > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -2.5646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -2.1894 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> 2a5021ac-a19b-4b1f-96c4-4f0753b9239e > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 23 0 0 0 0 0 0 0 0999 V2000 -0.4101 1.1361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.2117 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8783 -0.5693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9997 0.9257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3552 1.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 0.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9447 1.3578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4678 -0.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 -1.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -1.0014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 -2.4965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -3.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 -2.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6563 -0.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -0.1487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4929 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 1.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 3.0532 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 2.1935 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6861 0.2996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 10 4 1 0 0 0 0 16 11 1 0 0 0 0 21 15 1 0 0 0 0 M END > <reactant_uuid> a276e2d6-08f5-48bf-969d-d2ae50edcd6f > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 -7.4558 -0.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9705 -0.3319 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -0.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 3 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> 31888496-17b9-4aae-9cb3-4ff3e80a53c8 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 0.9085 2.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -0.5577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7327 -0.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 -1.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1321 -1.3595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 0.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1947 0.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7952 1.2166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 1.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 1.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5536 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1288 0.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6161 -0.1449 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -6.5282 1.0460 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1914 -1.5302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -1.1412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 -0.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 -2.1375 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 10 4 1 0 0 0 0 19 11 1 0 0 0 0 M END > <reactant_uuid> 4659ec86-8a75-4ff1-b2a2-321cf58433e5 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -1.0961 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -1.2516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 -1.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 -0.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0167 -0.7097 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 1.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0528 2.1313 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 1.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 0.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1321 0.4617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3498 1.8821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -0.6659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.3731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 -1.5007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 -1.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 0.5054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 1.3402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 1.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 2 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> b3bae115-4dfb-4223-9b10-7c677c8e8fee > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -1.6328 -3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -2.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -2.4337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 -1.2340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 0.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 0.1619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5167 -1.1032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 1.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5975 2.7575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0989 2.6921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 1.3616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 1.2962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 2.5614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 -0.0343 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2835 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 -1.4301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4748 -1.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 -0.2304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7793 -0.2958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 1.1001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0895 1.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 11 5 1 0 0 0 0 21 15 1 0 0 0 0 M END > <reactant_uuid> 15016cc2-a588-4d2b-90d9-2f63749e57d8 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 0.4115 2.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 0.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6913 -0.5784 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 -0.4169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5594 -1.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 0.0676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2796 1.1168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7883 0.9553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6855 0.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0623 1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 0.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1593 -0.0138 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.7825 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3883 -2.4353 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2912 -0.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> 36004f11-39a4-421c-96e6-ef0a0099828b > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 24 0 0 0 0 0 0 0 0999 V2000 2.2365 2.2304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 1.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -0.3574 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -1.8519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6239 -1.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4868 -0.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 -0.8925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8557 0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 1.1372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 2.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 2.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 1.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4773 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -1.1830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8342 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8206 -2.1793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2002 -1.5903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0664 -0.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 0.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 -0.0898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 15 22 2 0 0 0 0 10 4 1 0 0 0 0 22 11 1 0 0 0 0 21 17 1 0 0 0 0 M END > <reactant_uuid> 7fce0119-236b-47ea-a743-55258e7065f1 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 1.1072 2.0111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 -0.5726 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -1.6279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -1.4702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8554 -0.0996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3471 0.0581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 1.1134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4813 0.9558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 1.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3678 1.5381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9771 0.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4688 0.0098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0781 -1.3609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3512 1.2228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 -1.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7041 -2.4162 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -0.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 M CHG 1 15 1 M CHG 1 17 -1 M END > <reactant_uuid> 0ba1f798-3687-40e5-a3a2-c21bc2714a84 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.2379 1.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 0.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -0.7129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1634 -0.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 -1.6045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -1.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 0.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 0.3216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1557 1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 0.9546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 0.1788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 2.7379 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1947 1.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7095 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 -0.5971 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -1.4888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 -1.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -2.3804 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> 976e9f26-877d-478b-905a-a05202926613 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 5.6025 -2.1770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 -1.1666 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 -2.2752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5044 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3853 -0.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 0.3995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.0554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9028 -1.5207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 0.9551 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 0.5002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 1.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 1.0558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 -0.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4081 -0.8643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8702 -1.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 1.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 1.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 1.7640 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 7 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 5 1 0 0 0 0 17 11 1 0 0 0 0 M END > <reactant_uuid> 5a4becad-f348-49d1-ac6c-beb2169c7c93 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -4.8820 -3.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 -2.2800 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 -0.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4629 0.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 1.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6818 2.8977 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3304 1.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4736 0.5616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 0.6879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 2.0455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8778 -0.5433 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2293 -1.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 -1.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 -0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 -0.0379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5051 1.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0104 0.9406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 -0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 19 3 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 5e3deda4-7013-446e-9c01-0a22fc581bbf > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3008 -2.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8567 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 -1.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5243 2.7706 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 -0.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -0.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 -1.8394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 0.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 0.5166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 -0.8766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -1.0918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 0.0863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 -0.1289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 1.4794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 1.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 2 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 7f9e5369-41d6-46f6-a9cd-4714b72f608e > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 24 0 0 0 0 0 0 0 0999 V2000 2.0167 1.9431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 0.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 -0.6396 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -0.4766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6769 -1.6864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 -1.5234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7724 -0.1506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 0.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 1.0593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3945 0.8962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0788 0.4072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9655 1.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 0.0811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 -0.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 1.1279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9300 0.9649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5344 -0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 -1.6178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -1.4547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -1.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6832 -0.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 14 21 1 0 0 0 0 21 22 2 0 0 0 0 10 4 1 0 0 0 0 22 11 1 0 0 0 0 20 15 1 0 0 0 0 M END > <reactant_uuid> 8d2d8892-c772-49a4-9d95-c5ac05636fff > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 21 0 0 0 0 0 0 0 0999 V2000 -1.5125 -2.7272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 -1.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -1.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 0.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5732 0.5148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5091 -0.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1204 1.9115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 1.4626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6711 1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 -0.1584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 -0.3828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 -1.7794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 0.7894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -0.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 -1.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 0.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2276 -0.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 1.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 4 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 10 2 1 0 0 0 0 20 14 1 0 0 0 0 M CHG 1 5 1 M CHG 1 7 -1 M END > <reactant_uuid> 2ad1d3ca-4941-4558-aed9-522a6ea51de9 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 23 0 0 0 0 0 0 0 0999 V2000 0.6730 1.4800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 0.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -1.0383 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7661 -0.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 -1.7439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2665 -1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6739 0.0688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1278 0.4378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 1.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 0.7744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 -0.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -1.7763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 -2.1453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0961 -1.0707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5949 -1.1293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 0.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9358 1.2065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6887 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 0.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 2.1856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 2.5546 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 10 4 1 0 0 0 0 19 11 1 0 0 0 0 18 14 1 0 0 0 0 M END > <reactant_uuid> 8859d496-6812-4627-adda-f44727ab6adf > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 22 0 0 0 0 0 0 0 0999 V2000 0.8793 1.9263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 0.5717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -0.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -0.5442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4322 -1.7794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9274 -1.6601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 -0.3055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 0.9298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 0.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 0.4524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9045 -0.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -1.0215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3116 -2.2126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7261 -1.7134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 -0.2139 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 0.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 1.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 1.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 3.0422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 10 4 1 0 0 0 0 19 11 1 0 0 0 0 17 13 2 0 0 0 0 M END > <reactant_uuid> bb9614a5-c646-420a-842d-7dcaf1ca13c9 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 22 0 0 0 0 0 0 0 0999 V2000 0.6600 1.6054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 0.1632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -0.9151 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7455 -0.5512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -1.6295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2434 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6559 0.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 0.5404 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 1.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -0.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 -1.6428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0753 -2.0067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6171 -0.9818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1311 0.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9497 1.3517 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 0.8776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 2.3198 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 10 4 1 0 0 0 0 19 11 1 0 0 0 0 18 14 1 0 0 0 0 M END > <reactant_uuid> 196ba607-c2f7-41e1-aa84-5145f48daab7 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 -5.2758 0.6419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8679 3.2911 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5737 2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7205 0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -0.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 -0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 -1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 -1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 -0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5120 -0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9816 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 -1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3895 -3.2265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 -1.1979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -2.6059 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 18 2 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> 4159bb0d-6115-4ec7-9e6a-29bb2ddc39b5 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 3.8679 -3.2911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -2.0191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5737 -2.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -0.7998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 -0.8525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4245 -2.1770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 0.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 0.3668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 1.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3089 1.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0129 0.2616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5120 0.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 -0.9577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 0.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 1.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 3.2265 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0101 1.1979 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 2.6059 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -0.6946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -0.6419 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 4 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 21 2 1 0 0 0 0 14 8 1 0 0 0 0 M END > <reactant_uuid> 019b6c35-ce6d-478a-8073-d4dc67676e8f > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 -3.4287 -2.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 -0.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 0.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6793 -0.0356 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 1.6103 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 -1.3739 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 1.6411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 1.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 0.5797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7812 0.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 2.1026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -0.4818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -1.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 -1.3894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 -0.0203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6288 0.1335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 1.0411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -0.7894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -2.0047 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 3 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 10 21 2 0 0 0 0 21 22 1 0 0 0 0 21 2 1 0 0 0 0 20 14 1 0 0 0 0 M END > <reactant_uuid> 4b1a9a3c-f701-45e4-9b3f-aae434e0a374 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 -5.9161 0.7149 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 0.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7467 2.1445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 2.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.9805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 2.4101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -0.1835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -1.3474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 -1.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 0.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 0.1707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 1.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0682 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -0.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 -1.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -2.8655 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5232 -2.4384 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 -0.7877 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5934 -0.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 -1.7901 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 16 21 2 0 0 0 0 21 22 1 0 0 0 0 21 2 1 0 0 0 0 15 9 1 0 0 0 0 M END > <reactant_uuid> 9642a632-7d42-4e7e-9e1e-55575048fc5c > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -7.6705 0.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2036 0.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7413 1.7473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -0.7935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7319 -0.4804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2697 0.9466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 1.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6736 -0.6548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1405 -0.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1452 -1.4555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 -1.1424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0744 0.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 0.5978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 1.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6028 1.0853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -1.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -2.3949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 -1.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 5 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> b4726543-516e-42be-b0ae-bc33d827a6ff > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -3.5059 -3.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6628 -2.4322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -1.8222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 -1.5504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6062 -0.0586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9766 0.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 2.0431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 2.3149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3362 3.1967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 0.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 0.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -1.2787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.0949 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -1.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3021 -0.7351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6725 -1.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 0.7566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 1.3666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 11 5 1 0 0 0 0 21 15 1 0 0 0 0 M END > <reactant_uuid> 05704f4a-ec21-4ee8-807c-e7c909d884e5 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -6.2483 -2.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 -1.6022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1565 -0.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -1.6552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -0.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 2.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5675 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 3.4317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 0.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 2.0539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 -0.5425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 -0.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 -1.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8360 -0.7016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3351 -0.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1324 0.6231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 0.6762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6593 -0.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 10 21 2 0 0 0 0 21 5 1 0 0 0 0 20 14 1 0 0 0 0 M END > <reactant_uuid> 9c2c74c3-d8b1-4a60-8b40-f7a73c6b2b67 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 2.9660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -2.5646 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -2.1894 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> b015ea5c-ea0e-40cd-bfec-427b6d6defcc > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.5114 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -0.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0837 0.1719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 -2.2711 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -1.9846 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> 0b6e5925-b152-4b5b-9478-f77f849b02f4 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.5114 2.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1111 0.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7595 -0.4766 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 -0.3334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 -1.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6164 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 -0.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 1.1746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 1.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4749 1.8231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 1.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5905 0.3151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0837 0.1719 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -0.9064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3424 -2.2711 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2268 -0.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3561 -1.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> 78c43da5-eae6-4ce0-8f69-39a3185c1486 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 23 0 0 0 0 0 0 0 0999 V2000 1.0416 2.0094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.6106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4406 -0.5578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9228 -0.3275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 -1.2656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 0.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 0.3635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 1.0713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 0.3803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 -1.0185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -1.2488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5477 -2.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -3.8161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 -0.0803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4443 0.0025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8283 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 2.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9228 1.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 13 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 10 4 1 0 0 0 0 21 11 1 0 0 0 0 20 16 1 0 0 0 0 M END > <reactant_uuid> e8e507bf-37f3-4802-a3b7-f9c04f3294b9 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 22 0 0 0 0 0 0 0 0999 V2000 0.8450 1.8504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3543 0.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3364 -0.7008 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 -0.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 -1.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -1.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 0.1503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2281 0.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 1.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1187 0.1492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -1.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 -1.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -2.9694 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 -0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5642 -0.3894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0004 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 1.9040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5737 0.9993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1008 1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 19 15 1 0 0 0 0 M END > <reactant_uuid> 2d0a1c54-9f3e-493f-9a2a-f55c83bfa825 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 22 0 0 0 0 0 0 0 0999 V2000 0.1635 1.5577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 0.0904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -0.9128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 -0.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -1.4519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 -0.9877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 0.4797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 0.9439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 1.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 -0.3738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8853 -1.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 -2.8444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3117 -2.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 -1.3021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 0.1652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9979 1.3783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1167 2.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6899 2.1294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 20 16 2 0 0 0 0 M END > <reactant_uuid> 63dae275-6c1b-4402-8beb-8b597b89e012 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 23 0 0 0 0 0 0 0 0999 V2000 -6.7572 -2.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4759 -1.2841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0918 -1.8623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 -0.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 0.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3245 1.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3846 -0.6206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8842 -0.5859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6641 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 -1.8325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8834 -0.5165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3830 -0.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 0.7649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 0.7302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 1.9074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 3.2234 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 1.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 0.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 0.2109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 2 1 0 0 0 0 20 4 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> 700c1cfd-2735-42e8-bc6e-b2eac447290c > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 18 19 0 0 0 0 0 0 0 0999 V2000 -7.4558 -0.5414 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9705 -0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 1.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5146 0.2966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 1.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8948 -0.6755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 -0.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3041 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 -1.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3507 -0.0471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8360 0.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4266 1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0758 -1.0945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 6 17 1 0 0 0 0 17 18 2 0 0 0 0 18 3 1 0 0 0 0 16 10 1 0 0 0 0 M END > <reactant_uuid> 4b8b0bd8-b348-48d0-a274-308595350a49 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.3213 1.9901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 0.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 -0.5754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2128 -0.3385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 -1.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 0.1354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6563 0.3723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 1.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7482 1.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 1.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1222 1.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 2.4436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6576 -0.1218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 -2.6873 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 -1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -2.2135 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> 3921ace2-0c0b-40d4-a6fc-f67979805164 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -2.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -2.1894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> a21654e5-23ce-465b-95b1-b6582afd3a52 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 5.3455 -3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -2.6465 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 -0.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 1.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5074 -1.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 2.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 6 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> fac2a233-8538-47d5-9331-353750bd138d > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 -3.2954 -3.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 -2.1182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -1.4860 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -1.2563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 -1.8885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9209 0.0081 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 2.3641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 3.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 2.5939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 1.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -1.0266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 1.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8428 0.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 -0.7968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3357 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5633 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -1.1993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4307 0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 1.5592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 12 6 1 0 0 0 0 22 16 1 0 0 0 0 M END > <reactant_uuid> 2835856d-be4b-477d-abd9-612ff2ec7360 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 5.3455 -3.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 -2.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -2.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -0.6087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 -0.0551 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2101 0.3218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 0.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 0.1451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9721 -1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 1.0756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 0.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 1.4525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 0.8989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 -0.5853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5074 -1.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9368 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 2.1828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 2.7365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 1.8059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 2.3596 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 6 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 6c70fd02-4ea9-4cfd-8f71-a7edef85e88a > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 -1.6324 -3.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -2.4397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -2.3741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -1.1747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0202 -1.2403 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 0.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7098 0.2215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5159 -1.0435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4022 1.5521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 2.8171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 2.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 1.4209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.3553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8996 2.6203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 0.0247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2845 -0.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -1.3715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4755 -1.4371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2816 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7802 -0.2377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 1.1585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 12 6 1 0 0 0 0 22 16 1 0 0 0 0 M END > <reactant_uuid> 152e4bd6-8c72-4b0b-8643-f1e6620884a6 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 22 0 0 0 0 0 0 0 0999 V2000 -7.2930 0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8479 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3235 -0.9471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8249 -0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 -1.9533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -1.5786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -0.1335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 0.2412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 1.6863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 -0.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0357 -0.4548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0863 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -1.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 0.2945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 0.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 0.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9706 0.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6733 1.3912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 7 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 2 1 0 0 0 0 19 4 1 0 0 0 0 17 11 1 0 0 0 0 M END > <reactant_uuid> 0091de72-2d4a-4ada-a7e3-bf6201fd2e4e > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 0.2305 1.9586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5555 -0.6191 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0437 -0.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9503 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4385 -1.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -0.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5084 0.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1135 1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6253 0.9512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 0.3883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 1.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 2.9660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2342 1.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8158 0.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4908 -2.5646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.9943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5144 -2.1894 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M END > <reactant_uuid> 6c99fed3-698c-414e-893d-f3c376da658d > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 0.6622 2.3398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 0.9923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8407 -0.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3372 -0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 -1.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 -1.2903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.0572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8266 0.1603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 1.3016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9961 1.1985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 0.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 2.1336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 2.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4861 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9826 0.5799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 -0.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3075 -1.9089 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 -0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -1.7027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 -1.5996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 -3.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 10 4 1 0 0 0 0 18 11 1 0 0 0 0 M CHG 1 19 1 M CHG 1 21 -1 M END > <reactant_uuid> c6a27a0e-72bc-4560-ae2f-626e47ed046b > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 1.1513 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 -0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 0.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 0.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3107 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 -2.2991 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -1.9976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 M CHG 1 15 1 M CHG 1 17 -1 M END > <reactant_uuid> 551f7236-c11f-4ea4-9495-4173d815aec8 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 0.2803 1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 2.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 2.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5963 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -3.2448 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -2.6354 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 12 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 M CHG 1 13 1 M CHG 1 15 -1 M END > <reactant_uuid> 4301e269-dafd-4e68-8a91-ea6920fd93fb > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -0.3596 -2.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 -1.8964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 -2.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0472 -1.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7663 0.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 1.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 2.5172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 0.5504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3497 0.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0688 2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2142 -0.4229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 0.0705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 1.5439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 -0.9096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 -0.4162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -1.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3065 -0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 0.5706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0040 1.0640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 1.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 1.0573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 5 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 11 2 1 0 0 0 0 21 15 1 0 0 0 0 M CHG 1 6 1 M CHG 1 8 -1 M END > <reactant_uuid> 284be6b9-a6c9-430b-a8b1-3b7f2009f053 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -3.6804 -2.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -0.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4339 0.1351 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 -1.2328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3107 1.3521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3259 1.6536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8335 1.8044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 0.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 2.1059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -0.4791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -1.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -1.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8897 -0.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 0.1239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 1.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 1.0395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 -0.7806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -1.9976 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 3 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 20 2 0 0 0 0 20 21 1 0 0 0 0 20 2 1 0 0 0 0 19 13 1 0 0 0 0 M CHG 1 4 1 M CHG 1 6 -1 M END > <reactant_uuid> 750ca5e7-72f2-42cc-a402-2ba5b1f1a686 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -0.4703 -2.5711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5413 -1.5209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -1.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 -3.3760 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0573 -0.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6834 0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 1.6296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1994 1.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3805 3.0822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 0.9819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -0.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2777 0.3342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6516 1.7868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 -0.7160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7937 -0.3135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 -1.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3097 -0.9612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 0.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 0.8939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6127 1.5416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 1.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 6 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 11 2 1 0 0 0 0 21 15 1 0 0 0 0 M CHG 1 7 1 M CHG 1 9 -1 M END > <reactant_uuid> 8a5f2c5a-14c0-4885-8fd7-c3e4e03eedd4 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -1.1311 -2.6354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -1.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5981 -1.8205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0685 -3.2448 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5963 -0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1258 0.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6571 1.0281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1866 2.4524 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 2.7572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1849 3.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 -0.0915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 0.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2803 1.6376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -0.9063 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -0.6016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2751 -1.7212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 -1.4165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 0.0078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 1.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 7 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 11 2 1 0 0 0 0 21 15 1 0 0 0 0 M CHG 1 8 1 M CHG 1 10 -1 M END > <reactant_uuid> 3f173380-73d2-4980-9611-6630087b1465 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -4.2387 -2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -0.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5742 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 1.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9096 2.8541 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 1.8564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 0.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 0.8588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 -0.3326 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 -0.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1985 -1.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -1.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 0.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 0.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3505 1.4398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 1.2461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -0.7199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 -1.9112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 -1.7176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8398 -3.2962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 7 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 18 2 1 0 0 0 0 17 11 1 0 0 0 0 M CHG 1 19 1 M CHG 1 21 -1 M END > <reactant_uuid> 57c24845-2684-4032-85aa-d42fb2cdd9ec > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 -7.2630 0.5138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7817 0.7505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2461 2.1516 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3718 -1.8151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -0.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8193 1.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3381 1.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 0.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0887 0.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 1.9338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -0.6317 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5155 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -1.5595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 -1.3228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4779 0.0783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9591 0.3150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5323 1.2427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0511 1.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 -1.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -2.7428 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 6 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> 2cf53a7b-a942-43c1-a30c-0d0dfe3468d8 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 -3.1089 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 -2.5817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 -2.0497 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 -1.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -2.1652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 -0.1526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8304 0.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 1.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 2.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 4.2892 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 2.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 0.7960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 0.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3771 -1.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 1.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 0.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -0.8001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -0.3836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 -0.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2655 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 12 6 1 0 0 0 0 22 16 1 0 0 0 0 M END > <reactant_uuid> 3b7018fc-2ce3-4c44-9a60-c7924fd56af0 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 22 23 0 0 0 0 0 0 0 0999 V2000 -5.9477 -2.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1599 -1.5026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8715 -0.1822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6606 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -2.8671 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 -0.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5844 1.0503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 2.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5082 3.6473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 2.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5857 0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 0.9184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7015 2.1948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -0.4021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -1.7666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -1.8106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1233 -0.5341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6227 -0.5781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4118 0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 0.8304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3734 -0.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 11 22 2 0 0 0 0 22 6 1 0 0 0 0 21 15 1 0 0 0 0 M END > <reactant_uuid> e4839cff-3b3b-42e6-ada1-ef047c77d849 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 20 22 0 0 0 0 0 0 0 0999 V2000 -0.2480 1.2406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 -0.2481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -1.1514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 0.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2076 1.5082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4051 0.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7861 1.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -0.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8406 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -0.8336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -2.3223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8811 -2.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0786 -2.0045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 -0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8787 0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1055 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 3.2832 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 0.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 10 4 1 0 0 0 0 20 11 1 0 0 0 0 20 15 2 0 0 0 0 M END > <reactant_uuid> 5f1ce43e-a9a3-43df-9cc0-63d4d5f140d3 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 19 20 0 0 0 0 0 0 0 0999 V2000 -1.1623 -2.6258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -1.5530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -1.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7122 -0.8515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3072 0.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 1.6656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 0.9642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 2.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -0.1087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3524 0.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0526 1.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -0.8101 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 -0.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -1.5115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6508 -1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0558 0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5091 0.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 1.3771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 9 2 1 0 0 0 0 19 13 1 0 0 0 0 M END > <reactant_uuid> 66753e07-fad8-4032-8585-5e14338a8a2f > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 4.4318 -3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 -1.9299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8121 -0.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 -0.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 -0.4801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -1.9206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1777 0.6025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6344 0.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 1.3274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 0.9696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5478 -0.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0045 -0.8286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5096 -1.5535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -1.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 1.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 2.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 3.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 0.5932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6873 0.9510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 5 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 3 1 0 0 0 0 15 9 1 0 0 0 0 M END > <reactant_uuid> 9c62372c-ab58-4fde-9933-8e31693c0c1d > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -6.5232 0.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -0.8791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -0.5952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 0.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1046 1.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 2.5238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 3.6574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 -0.0273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 1.6741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -0.8770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 -0.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -1.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2610 -1.4428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7516 -0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 0.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 0.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 -1.4448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0857 -1.7288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -3.1463 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 3 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 8fbbe910-b631-47d3-9395-61573276905a > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 22 0 0 0 0 0 0 0 0999 V2000 -5.8181 -1.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 -1.8264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 -0.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 2.0861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 2.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 3.4338 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3757 0.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 0.8689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8455 2.1840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 -0.4135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4017 -0.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1798 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -1.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -0.3156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 -0.2829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 0.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 0.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -0.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3191 -1.7612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0407 -3.0762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 8 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 19 3 1 0 0 0 0 18 12 1 0 0 0 0 M END > <reactant_uuid> 1f6cc9ef-471e-44ca-bc5e-c4708ed411dd > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 21 23 0 0 0 0 0 0 0 0999 V2000 -1.7353 -2.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -0.8465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7093 0.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 1.7815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 1.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2091 0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7090 0.5201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4721 -0.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9722 -0.8165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 -0.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7645 -2.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5274 -0.8915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -0.5944 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 1.6327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7674 0.8697 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 1.5195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 0.4149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 10 4 1 0 0 0 0 21 11 1 0 0 0 0 20 14 1 0 0 0 0 M END > <reactant_uuid> ad46f59c-f66e-4fd9-a871-bd2efc6f7a1d > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$ CDK 0228171352 17 18 0 0 0 0 0 0 0 0999 V2000 0.0570 1.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 -0.6983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 -0.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -1.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3787 -1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9127 0.0169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3936 0.2553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 1.1802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4848 0.9418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 0.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9049 1.3899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 1.1515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9198 -0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4008 -0.4887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 -1.4136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -1.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 2 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 10 4 1 0 0 0 0 17 11 1 0 0 0 0 M END > <reactant_uuid> 9750a3fa-97eb-444a-bc34-8ea1560759f4 > <source_uuid> 33509b1f-56f4-4a43-bc9f-5aea174b9dad $$$$