HMDB0000545 RDKit 3D Chenodeoxycholic acid disulfate 76 79 0 0 0 0 0 0 0 0999 V2000 -5.2885 -0.6745 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3412 0.0318 0.6567 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0246 0.1384 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2994 0.9251 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 2.3258 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 2.8152 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2389 3.1513 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0669 -0.6871 0.7238 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0656 -2.1415 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5968 -2.4672 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -1.2183 0.3573 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3867 -0.8570 -0.1798 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8239 0.3628 0.6596 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1825 1.4284 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 1.2012 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -0.1877 -0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1451 -0.5205 -1.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 0.8762 0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9987 1.6210 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6738 1.8792 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9624 2.5111 0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9193 1.4898 0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2150 1.8227 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2159 2.0347 -0.8175 S 0 0 0 0 0 6 0 0 0 0 0 0 7.8340 3.4127 -0.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 1.8884 -2.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 0.9087 -0.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 0.1478 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 -0.2247 0.0793 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6628 -1.5129 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -1.9044 -0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9164 -3.1035 0.2021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1144 -4.3296 -0.9055 S 0 0 0 0 0 6 0 0 0 0 0 0 1.1553 -3.8251 -2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 -5.2335 -0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -5.2792 -0.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 -0.9223 2.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0805 0.0097 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 -1.6289 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1953 1.0285 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3195 -0.8751 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 0.6758 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 0.4449 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8590 0.9626 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1772 4.1146 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.6076 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 -2.6851 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -2.4618 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3395 -3.3263 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -2.8492 -0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9161 -1.0865 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 -0.4170 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.0595 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 2.3511 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 1.7566 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 1.7679 -0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 1.6765 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1859 0.3936 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -1.1285 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 -1.2032 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 2.7352 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 1.4982 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 1.2710 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 2.6991 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8788 1.3967 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 3.0023 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 3.2917 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 1.4628 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3096 1.3479 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 0.1272 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2614 -0.5970 0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -0.4267 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 -1.4844 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 -2.2906 0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 -2.0776 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -4.6923 -0.0575 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 6 13 18 1 0 18 19 1 6 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 22 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 16 8 1 0 29 18 1 0 16 11 1 0 31 12 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 1 3 41 1 0 3 42 1 0 4 43 1 0 4 44 1 0 7 45 1 0 8 46 1 1 9 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 1 12 52 1 6 13 53 1 1 14 54 1 0 14 55 1 0 15 56 1 0 15 57 1 0 17 58 1 0 17 59 1 0 17 60 1 0 19 61 1 0 19 62 1 0 19 63 1 0 20 64 1 0 20 65 1 0 21 66 1 0 21 67 1 0 22 68 1 6 27 69 1 0 28 70 1 0 28 71 1 0 29 72 1 6 30 73 1 0 30 74 1 0 31 75 1 6 36 76 1 0 M END