HMDB0002522 RDKit 3D Chenodeoxycholic acid sulfate 72 75 0 0 0 0 0 0 0 0999 V2000 3.7224 -2.1442 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8306 -0.6677 -0.1351 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0449 -0.2682 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2863 -0.6652 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5011 -0.2426 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 -0.4584 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2798 0.3973 1.8687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 -0.1644 0.4632 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6651 1.3591 0.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 1.9213 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4622 0.7097 0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8799 0.6736 -0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7626 1.8502 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 2.4502 -0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 4.0560 -1.0220 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.9542 4.3386 -2.2281 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1087 4.8397 -1.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 4.6592 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 1.3940 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 0.3278 0.1536 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0482 0.0612 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6597 -1.2130 0.2028 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8224 -1.4290 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 -2.4075 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -1.9667 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 -0.9210 0.0433 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7853 -1.4169 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 -0.6175 0.5815 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4722 -1.7287 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -1.4284 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.1987 -0.3715 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6459 0.5453 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -2.6495 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 -2.3647 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 -2.6935 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -0.1536 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0373 -0.7002 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0644 0.8533 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3376 -0.1322 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4158 -1.7575 -0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4891 1.4017 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 -0.6426 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 1.8384 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 1.4988 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 2.5342 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9661 2.5832 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5677 0.2203 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9098 0.5024 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 2.6317 0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4969 5.3748 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 1.1283 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 2.2710 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 0.7382 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7103 0.9016 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0892 0.0967 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 -1.1699 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1965 -2.2860 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5946 -2.9764 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -3.1523 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7725 -2.8003 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6745 -1.4550 1.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -0.6860 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -2.3965 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -1.5264 -1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 -0.4100 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 -2.6615 0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -1.9613 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 -1.2726 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 -2.3667 -0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 1.2340 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 1.0226 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 -0.2617 -2.3888 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 2 0 15 17 2 0 15 18 1 0 13 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 6 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 31 8 1 0 31 11 1 0 28 12 1 0 26 20 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 1 9 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 11 47 1 1 12 48 1 6 13 49 1 0 18 50 1 0 19 51 1 0 19 52 1 0 20 53 1 6 21 54 1 0 21 55 1 0 22 56 1 6 23 57 1 0 24 58 1 0 24 59 1 0 25 60 1 0 25 61 1 0 27 62 1 0 27 63 1 0 27 64 1 0 28 65 1 1 29 66 1 0 29 67 1 0 30 68 1 0 30 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 M END