HMDB0002586 RDKit 3D Chenodeoxycholic acid 3-sulfate 72 75 0 0 0 0 0 0 0 0999 V2000 -5.0323 0.9606 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1198 -0.0577 -1.0267 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9230 -1.2024 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1132 -1.0791 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0656 -0.5241 1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3351 0.6915 1.7357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7362 -1.2402 2.6843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 0.5792 -0.2947 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2232 1.5203 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7857 1.7911 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 0.9196 0.4915 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2939 0.3572 1.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9764 -0.2996 -0.1776 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1237 -1.4901 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -1.0767 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 -0.2745 0.2058 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1938 -1.0308 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 -0.6289 0.0772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5623 -1.6643 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9858 -1.2066 -1.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 -1.3173 -1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1776 -0.0792 -0.7055 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1536 0.3583 -1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6148 0.4775 -0.7956 S 0 0 0 0 0 6 0 0 0 0 0 0 7.6357 -0.4812 0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7358 0.1572 -1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8650 2.0193 -0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1524 1.0322 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 0.6315 0.4195 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2072 1.8045 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.3726 1.6785 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5108 2.4372 2.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3067 1.6999 -0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8673 0.4642 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4665 1.5225 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 -0.4571 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3628 -1.6412 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 -2.1088 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9766 -0.6354 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5170 -2.1483 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4906 -1.3210 3.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4874 1.2319 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7065 2.4598 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7419 1.1754 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 2.8939 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 1.6573 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 1.3947 -0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 -0.4505 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 0.4161 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 -2.0319 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 -2.2062 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -0.5450 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8772 -2.0124 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6866 -2.0382 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 -1.2456 1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 -0.5440 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 -1.5054 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -2.6655 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 -1.7083 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -0.5332 -2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 -2.2398 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -1.5046 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -2.2332 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 -0.2321 0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4542 1.9329 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6817 1.2735 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6631 1.9399 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 0.4719 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 2.1312 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8272 2.6309 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.8676 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 2.3872 3.2171 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 1 13 18 1 0 18 19 1 1 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 16 8 1 0 29 18 1 0 16 11 1 0 31 12 1 0 1 33 1 0 1 34 1 0 1 35 1 0 2 36 1 6 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 7 41 1 0 8 42 1 6 9 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 11 47 1 6 12 48 1 1 13 49 1 6 14 50 1 0 14 51 1 0 15 52 1 0 15 53 1 0 17 54 1 0 17 55 1 0 17 56 1 0 19 57 1 0 19 58 1 0 19 59 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 22 64 1 1 27 65 1 0 28 66 1 0 28 67 1 0 29 68 1 1 30 69 1 0 30 70 1 0 31 71 1 1 32 72 1 0 M END