HMDB0285104 RDKit 3D PE(DiMe(9,5)/TXB2) 138139 0 0 0 0 0 0 0 0999 V2000 12.2999 6.3845 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7745 5.1965 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5967 4.6430 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5382 4.1493 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8408 3.0079 0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1426 1.7231 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 0.7689 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6941 -0.2736 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9459 -1.5394 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3634 -2.6482 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6581 -3.9358 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1367 -3.8150 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9198 -3.3371 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4987 -3.1666 1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7133 -4.4569 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2911 -4.2659 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -3.3546 1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -2.9552 0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -2.8980 1.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4055 -2.0507 0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -1.8149 1.7406 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3696 -3.0972 2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -3.8312 1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5521 -5.2984 1.7314 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.6166 -5.9611 2.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -4.9073 2.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -6.2970 0.4526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 -6.8717 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 -7.8025 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0478 -8.3953 -1.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 -1.0225 1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 0.2704 1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 0.6995 2.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 1.1234 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 0.2458 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 1.0344 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8206 0.0839 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1061 -0.1815 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8944 0.4812 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0799 1.2817 -0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0643 0.4360 -1.5353 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5326 -0.1072 -2.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5125 -0.6953 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8482 -0.3155 0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1890 0.0027 0.8963 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0055 0.6306 1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8369 1.7394 0.4796 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1022 2.4115 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2854 3.6831 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5471 4.4224 0.2927 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.3398 5.7783 0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9578 4.2179 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2543 4.9370 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3982 4.4530 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6928 5.1314 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6880 6.6163 -0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0106 -0.0123 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9845 -0.8954 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3045 1.2671 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6565 1.8785 -0.5960 C 0 0 0 0 0 0 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