HMDB0002536 RDKit 3D Isodeoxycholic acid 68 71 0 0 0 0 0 0 0 0999 V2000 3.6687 1.0632 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.0826 0.7556 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8327 -0.0288 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -0.1522 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2230 -0.0843 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4221 -0.1646 0.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 0.0669 -1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -0.0232 -0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5071 -1.2729 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 -1.8449 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -0.6680 -0.7736 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0968 -0.8509 -0.2908 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7114 0.5415 -0.4777 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7645 1.6368 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 1.3367 0.5640 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4203 2.3190 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.0121 0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9041 -0.8769 1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 0.6460 0.2360 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8531 1.1575 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8694 1.6544 -0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3375 1.4756 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7801 0.0371 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -0.7536 0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -0.7234 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3471 -1.4397 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 -1.9057 -0.9641 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5004 -2.1558 -2.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 1.2183 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4745 0.7839 2.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 1.9717 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -1.0772 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 -0.8332 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7545 0.9361 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2281 0.6314 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1260 -1.1748 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8502 0.9699 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 0.8950 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -2.0430 -0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8057 -0.9536 -2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -2.1990 -2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -2.7196 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 0.0715 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 -1.0327 0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 0.5562 -1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4807 2.1816 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3337 2.4316 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 1.4778 1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4429 3.0496 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 -1.9163 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8263 -0.9758 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -0.4314 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9491 2.2620 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7181 0.7768 2.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 0.7665 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 2.6720 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 1.6566 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 1.8659 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 2.0359 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8822 0.0232 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 -0.3738 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4305 -1.8099 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -0.2825 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -1.2726 1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 -2.3557 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4729 -0.7887 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -2.8505 -0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 -3.0381 -2.5203 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 15 17 1 0 17 18 1 1 13 19 1 0 19 20 1 1 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 17 8 1 0 25 19 1 0 17 11 1 0 27 12 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 1 3 33 1 0 3 34 1 0 4 35 1 0 4 36 1 0 7 37 1 0 8 38 1 6 9 39 1 0 9 40 1 0 10 41 1 0 10 42 1 0 11 43 1 6 12 44 1 1 13 45 1 6 14 46 1 0 14 47 1 0 15 48 1 1 16 49 1 0 18 50 1 0 18 51 1 0 18 52 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 21 57 1 0 22 58 1 0 22 59 1 0 23 60 1 0 23 61 1 0 24 62 1 0 24 63 1 0 25 64 1 1 26 65 1 0 26 66 1 0 27 67 1 1 28 68 1 0 M END