HMDB0242392 RDKit 3D Chenodeoxycholylglycine 75 78 0 0 0 0 0 0 0 0999 V2000 1.6629 -1.8262 1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3273 -1.2181 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 -1.1113 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6482 -0.5236 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0934 -0.4758 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4615 -0.8797 1.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0509 0.0488 -0.9498 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4404 0.1195 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2333 0.6956 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6618 1.0476 -2.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6098 0.8828 -1.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 0.0946 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 1.1607 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 1.7100 1.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2941 0.6483 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7427 1.0205 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3671 1.0942 1.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 2.4140 2.2865 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 0.7499 1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1918 -0.3682 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6158 -0.7996 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4947 -0.5558 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6894 -1.2793 0.2084 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9123 -1.0032 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4126 -1.0568 -1.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 0.0101 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4075 1.3262 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 0.1000 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -1.2110 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 -0.9707 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4146 0.2171 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 1.3821 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 -2.6743 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7169 -2.3485 1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 -1.1739 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -1.9731 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2361 -2.1168 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -0.5353 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5457 -1.1134 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 0.5559 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7515 0.3991 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5953 0.7430 0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8700 -0.8787 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2058 0.2253 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 0.4020 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 0.8674 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 2.0561 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4093 2.6974 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 1.7587 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 -0.1945 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 2.0513 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7803 0.4718 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 2.9065 2.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 0.3217 2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 1.6182 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5489 -1.2378 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7139 -1.8720 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 -0.2262 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8034 0.5115 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1658 -0.7876 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3355 -0.4005 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2931 -2.0456 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0392 -0.8486 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 -2.0745 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 1.9361 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 1.9584 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1921 1.2080 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2072 0.5028 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 -1.9879 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -1.6262 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2702 -1.9190 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -0.7938 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 1.7048 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 1.0483 -2.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 2.2747 -1.1603 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 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 2 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 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 12 1 0 31 15 1 0 28 16 1 0 26 20 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 7 41 1 0 8 42 1 0 8 43 1 0 11 44 1 0 12 45 1 0 13 46 1 0 13 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 16 51 1 0 17 52 1 0 18 53 1 0 19 54 1 0 19 55 1 0 20 56 1 0 21 57 1 0 21 58 1 0 22 59 1 0 23 60 1 0 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 28 68 1 0 29 69 1 0 29 70 1 0 30 71 1 0 30 72 1 0 32 73 1 0 32 74 1 0 32 75 1 0 M END