HMDB0000717 RDKit 3D Isolithocholic acid 67 70 0 0 0 0 0 0 0 0999 V2000 -4.4738 -0.7694 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0168 -0.9681 -0.4163 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6796 0.0563 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 -0.0525 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0793 1.0531 2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3311 1.1517 2.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 1.9988 3.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -1.2682 -0.2528 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2453 -2.5645 -0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 -2.5362 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 -1.2855 -0.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9760 -0.7304 -0.6517 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0555 -1.7405 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -1.0973 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 0.3848 -0.6923 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7742 0.8708 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 0.9077 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8438 2.1904 1.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 0.4345 1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 0.8076 1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5043 0.9758 0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4416 2.4831 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1188 0.4541 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0973 1.4556 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 0.8702 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 -0.3720 -0.7467 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4975 -0.1723 -2.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 -1.1707 -1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 0.3127 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9309 -1.3086 -2.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 -1.9296 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5368 1.0969 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7797 -0.1101 0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 -1.0155 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 0.0449 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2967 2.9099 2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 -1.4712 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6357 -2.6325 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 -3.4340 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -2.6195 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -3.3958 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 -1.4664 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -0.3320 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -2.0863 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -2.6183 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 -1.5979 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -1.3795 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 0.7808 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 1.8894 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3763 0.2235 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2618 0.2528 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2649 2.1107 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5891 -0.6823 2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 0.8629 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -0.0046 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 1.7314 2.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 2.7334 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 2.9089 1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4254 2.9383 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 0.1263 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2363 1.6058 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 2.3752 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 1.6791 -0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2713 0.5612 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 -1.1222 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 0.4729 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4918 0.2221 -2.5344 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 2 0 5 7 1 0 2 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 1 0 14 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 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 26 8 1 0 26 11 1 0 23 12 1 0 21 15 1 0 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 1 3 32 1 0 3 33 1 0 4 34 1 0 4 35 1 0 7 36 1 0 8 37 1 1 9 38 1 0 9 39 1 0 10 40 1 0 10 41 1 0 11 42 1 1 12 43 1 6 13 44 1 0 13 45 1 0 14 46 1 0 14 47 1 0 15 48 1 6 16 49 1 0 16 50 1 0 17 51 1 6 18 52 1 0 19 53 1 0 19 54 1 0 20 55 1 0 20 56 1 0 22 57 1 0 22 58 1 0 22 59 1 0 23 60 1 1 24 61 1 0 24 62 1 0 25 63 1 0 25 64 1 0 27 65 1 0 27 66 1 0 27 67 1 0 M END