HMDB0093617 RDKit 3D DG(i-16:0/0:0/a-13:0) 99 98 0 0 0 0 0 0 0 0999 V2000 13.3853 0.5844 1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9317 0.5121 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9798 0.4117 -0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7192 -0.8410 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7591 0.7140 -1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5281 -0.0567 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8501 -0.0529 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4117 1.3299 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 1.9729 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1623 1.1828 -0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4475 1.0295 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 0.2470 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2105 0.8517 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 1.1243 -1.3167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 1.1520 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.7198 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5052 0.8345 -1.5469 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5438 1.5187 -2.1586 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0392 -0.4265 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -0.0695 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -1.0997 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2697 -2.2733 0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -0.7919 1.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 -1.1408 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0799 -2.6118 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 -2.9776 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0029 -2.2465 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4430 -2.6878 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9000 -1.8920 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2854 -2.1939 -2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3977 -2.0411 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7172 -0.7283 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6902 -0.0882 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3091 1.2281 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2597 1.8799 1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7658 3.1851 1.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9897 2.0977 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7824 -0.4290 1.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9057 1.3412 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2643 0.8924 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4981 1.4738 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5132 -0.3784 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7253 1.2435 -0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3136 -1.7491 -0.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7612 -0.7427 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7581 -0.8224 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0322 0.6112 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5835 1.8250 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7672 0.3526 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6743 -1.1215 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2878 -0.6230 1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8482 -0.5868 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2557 2.0364 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9332 1.2423 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1560 2.9436 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 2.1192 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3255 0.2508 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 1.8480 -1.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 2.0528 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0565 0.5093 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 0.0424 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4155 -0.7793 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 2.7401 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 1.7821 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 0.6598 -2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3637 1.4472 -1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7964 -1.0170 -0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -1.0744 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -1.4212 2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 0.2900 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 -0.8344 2.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -0.5511 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 -3.2392 1.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 -2.8471 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -4.0655 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 -2.8608 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0049 -1.1444 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 -2.3813 -1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3871 -3.7750 -1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0236 -2.4884 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5667 -0.8716 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2453 -2.3369 -2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3199 -3.2138 -2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4978 -1.4981 -3.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3448 -2.3420 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3961 -2.8642 -0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9818 -0.0449 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6709 -0.8118 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7803 0.2307 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4727 -0.7254 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5206 1.8474 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1978 0.9580 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0271 1.2122 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1746 3.8701 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5492 2.9188 2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9325 3.6461 2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3373 1.1822 0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2516 2.2331 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3814 2.9208 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 0 2 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 4 46 1 0 5 47 1 0 5 48 1 0 6 49 1 0 6 50 1 0 7 51 1 0 7 52 1 0 8 53 1 0 8 54 1 0 9 55 1 0 9 56 1 0 10 57 1 0 10 58 1 0 11 59 1 0 11 60 1 0 12 61 1 0 12 62 1 0 16 63 1 0 16 64 1 0 17 65 1 6 18 66 1 0 19 67 1 0 19 68 1 0 23 69 1 0 23 70 1 0 24 71 1 0 24 72 1 0 25 73 1 0 25 74 1 0 26 75 1 0 26 76 1 0 27 77 1 0 27 78 1 0 28 79 1 0 28 80 1 0 29 81 1 0 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 31 86 1 0 32 87 1 0 32 88 1 0 33 89 1 0 33 90 1 0 34 91 1 0 34 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 36 96 1 0 37 97 1 0 37 98 1 0 37 99 1 0 M END