HMDB0093222 RDKit 3D DG(13:0/0:0/i-16:0) 99 98 0 0 0 0 0 0 0 0999 V2000 11.5301 0.6169 2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2373 1.2947 1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0405 0.4147 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0745 -0.8303 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -0.5372 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 0.2663 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0830 0.5119 -2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 1.3103 -2.8108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6408 0.5996 -2.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 -0.7165 -3.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4418 -1.5695 -3.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9911 -2.0927 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 -1.1001 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -1.0206 0.2135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 -0.2631 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 0.6972 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 0.1538 1.3726 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8035 -0.4834 2.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 1.3426 2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 1.9841 1.6085 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 1.3543 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0958 0.1748 1.7976 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 2.0101 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 1.1118 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 0.9252 2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9919 0.1379 2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -1.2590 2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 -1.6566 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 -1.0335 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0027 -1.5090 -1.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 -1.0199 -2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4114 -1.3842 -2.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1806 -0.9947 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1146 0.4990 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8577 0.9814 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3334 0.3901 1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3462 0.8486 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3526 1.3363 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5899 0.4548 3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7296 -0.3002 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3285 1.7357 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1186 2.1529 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9894 0.1083 3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1399 1.0326 1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1410 -1.3834 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9066 -1.4601 1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1481 -1.5120 -0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0418 0.0103 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9374 1.2635 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 -0.2946 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0424 1.1378 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2477 -0.4594 -2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 2.3481 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0704 1.3357 -3.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 0.6444 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 1.2843 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 -1.3504 -2.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7944 -0.5144 -4.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 -1.0516 -3.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5663 -2.4605 -3.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -2.9160 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -2.6372 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 1.5762 0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 1.1273 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.6290 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4777 -0.7812 2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9491 0.8730 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 1.9942 2.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 2.9945 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8731 2.1214 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 1.5493 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 0.1163 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 0.5070 2.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 1.9325 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1191 0.1576 3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8617 0.7483 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9864 -1.7064 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 -1.8204 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3414 -2.7757 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0904 -1.6901 0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0823 -1.1965 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 0.0784 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 -1.2825 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0649 -2.6536 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 -1.3423 -3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8960 0.1165 -2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9235 -0.9770 -3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4753 -2.5111 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0723 -1.6098 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2950 -1.2318 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6417 0.9338 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0980 0.9098 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6427 2.0872 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3320 0.7923 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3807 -0.6975 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0157 0.7727 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5928 0.6269 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8767 1.7940 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7582 0.0551 0.8097 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 4 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 3 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