HMDB0000551 RDKit 3D Etiocholanediol 53 56 0 0 0 0 0 0 0 0999 V2000 2.7456 0.6524 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 0.3140 0.2117 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2799 1.4348 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 1.6608 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0212 0.4196 -0.6436 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5337 -0.5901 0.3755 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3410 -1.8108 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -1.4621 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 0.0599 0.8402 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3749 0.3154 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 0.3939 -0.1028 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4210 -0.3256 0.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 -0.0925 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2309 -0.0972 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 0.6781 -0.4794 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9068 2.0938 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -0.9013 -0.0974 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6211 -1.9918 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -1.6857 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 -0.2383 -0.2207 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1762 0.4556 0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 -0.2052 2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 0.9967 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 1.4885 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6755 1.3098 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 2.3775 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 2.2102 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 2.2580 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -0.0733 -1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -0.1499 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -2.4232 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 -2.4759 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 -1.9217 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -1.8115 1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 0.4368 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 1.2508 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 -0.4946 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 1.4607 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1412 -0.0920 -0.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -1.1347 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1452 0.5235 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -1.1320 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9168 0.4025 -2.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6643 2.2748 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 2.4107 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 2.8436 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -1.0192 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -2.9576 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4356 -2.1225 1.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 -2.3080 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -1.8509 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -0.1907 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 0.8357 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 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 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 6 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 17 2 1 0 20 2 1 0 15 5 1 0 15 9 1 0 1 22 1 0 1 23 1 0 1 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 6 6 30 1 1 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 9 35 1 1 10 36 1 0 10 37 1 0 11 38 1 6 12 39 1 0 13 40 1 0 13 41 1 0 14 42 1 0 14 43 1 0 16 44 1 0 16 45 1 0 16 46 1 0 17 47 1 6 18 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 20 52 1 6 21 53 1 0 M END