HMDB0061496 RDKit 3D PE(DiMe(13,5)/MonoMe(13,5)) 156157 0 0 0 0 0 0 0 0999 V2000 0.8690 -6.8664 3.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 -5.8419 4.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -4.9904 4.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0728 -4.3054 3.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -3.4288 4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 -2.7486 3.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 -3.2455 3.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 -2.3327 2.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 -2.4443 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -1.2963 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -0.0817 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 0.9482 1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 2.1432 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 2.8076 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 3.3398 2.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7341 4.0111 2.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 5.1443 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3034 5.8354 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 5.1963 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 4.6680 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 3.4789 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 2.1263 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 1.7534 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 1.2368 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8058 1.8975 1.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 1.5969 3.2122 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5852 0.3651 3.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 0.3249 3.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 0.9595 3.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 1.7941 4.4119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 0.6554 2.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 0.1120 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1326 -0.1693 0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6264 -0.6933 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7113 -0.9413 -1.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1051 -1.4284 -3.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 -2.7648 -2.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7554 -3.1421 -4.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1185 -4.5119 -4.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 -4.7110 -3.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -3.9138 -3.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -3.8231 -3.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0265 -3.3474 -5.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 -2.0979 -5.7829 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -1.9358 -7.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 -0.7223 -7.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 -0.2253 -8.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 0.1268 -6.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6650 0.6523 -7.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2671 0.9820 -5.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4985 -3.1972 -7.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -3.5416 -8.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 -4.0703 -6.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 -5.5469 -6.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9519 2.6956 4.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 2.2218 5.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 3.5072 6.5625 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.2664 2.9454 7.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 4.4182 6.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 4.4542 6.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 4.8125 7.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 5.6688 7.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 4.8978 6.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7552 -1.6132 2.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -7.8103 3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 -7.1164 3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -6.4379 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -5.1632 3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4703 -6.3664 4.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -5.6695 5.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7081 -4.2870 5.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 -5.0376 3.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -3.6882 3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -2.6682 5.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -4.1145 5.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 -4.1734 3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 -1.8491 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6372 -2.1423 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 -3.5006 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 0.3148 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -0.3939 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 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