HMDB0000490 RDKit 3D Etiocholanolone 51 54 0 0 0 0 0 0 0 0999 V2000 2.9843 0.3630 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 -0.5246 -0.3095 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1273 -1.7936 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.4387 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -0.6234 0.0366 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7747 0.5644 0.5440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1085 0.9774 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 0.5512 1.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 0.7568 0.5459 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4361 0.5473 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 0.2986 -0.5816 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5142 0.0868 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -0.8987 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2605 -1.3486 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -0.1614 -0.4502 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1824 0.6111 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 0.1635 0.8507 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1177 1.2396 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4863 0.6000 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2095 -0.6947 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9222 -1.6779 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 1.3752 -1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0572 0.4887 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -0.0907 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0381 -2.3361 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -2.4075 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 -2.4231 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 -1.0167 -2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 -1.2862 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 1.4387 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2271 2.0749 2.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 0.4545 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -0.4700 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 1.2234 2.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.8402 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 1.4372 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6582 -0.3259 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 1.1598 -1.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7272 0.4184 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4577 -0.7727 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -1.7500 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 -1.7785 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8212 -2.0904 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 0.9216 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 0.0006 -2.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 1.5382 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -0.5750 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0174 2.1547 0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 1.5204 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 1.2126 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 0.4658 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 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 6 6 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 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 1 6 30 1 6 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 9 35 1 6 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 1 18 48 1 0 18 49 1 0 19 50 1 0 19 51 1 0 M END