HMDB0002497 RDKit 3D Glycochenodeoxycholate-3-sulfate 79 82 0 0 0 0 0 0 0 0999 V2000 3.5003 2.1453 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4892 0.7928 0.3756 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0725 0.7585 -0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5075 1.1951 -1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 0.3831 -0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1731 -0.6427 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 0.7960 -0.3435 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8413 0.0226 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9408 -1.3612 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 -1.7445 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8283 -2.2352 0.4611 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -0.0020 0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0361 -0.1857 2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 0.4220 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -0.0876 1.0197 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3713 0.2859 0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7830 -0.6148 -0.4432 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8535 -0.4274 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 -0.4797 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 0.3781 -0.0673 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6903 1.7793 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 -0.4721 -0.8070 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4401 -0.0579 -2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 -1.7786 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3816 -1.7531 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0889 -0.5575 -0.2397 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5672 -0.7030 1.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2288 -0.6005 1.1510 S 0 0 0 0 0 6 0 0 0 0 0 0 -8.7644 -1.5475 2.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5666 0.7986 1.6287 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9715 -0.7967 -0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2997 0.7070 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 0.5783 0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7039 0.2050 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -0.0199 1.9034 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0241 -1.2520 2.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9515 2.2085 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1855 2.9784 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 2.3909 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 0.2096 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -0.2973 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 1.2862 -1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 2.2814 -0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 1.0627 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1782 1.6447 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5263 -0.0622 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8430 0.4774 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3957 -2.0258 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -1.0454 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 -1.2412 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 0.3084 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -0.0338 3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6834 1.5169 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0983 -1.2130 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 1.3453 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5684 -1.6570 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 0.4372 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 -1.3229 -2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.2287 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 -1.5361 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 2.2964 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 2.4237 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 1.7742 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3226 1.0352 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8429 -0.6257 -2.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -0.3087 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 -2.5093 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -2.2185 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6358 -1.9300 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8114 -2.6532 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0039 -0.4033 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0201 -1.7808 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8172 1.4562 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3567 1.1518 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4028 1.5927 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1934 1.0131 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2643 -0.7210 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 0.7495 2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8369 -1.7548 2.7027 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 18 19 1 0 19 20 1 0 20 21 1 6 17 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 26 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 20 12 1 0 33 22 1 0 20 15 1 0 35 16 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 0 8 47 1 0 11 48 1 0 12 49 1 6 13 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 15 54 1 1 16 55 1 6 17 56 1 1 18 57 1 0 18 58 1 0 19 59 1 0 19 60 1 0 21 61 1 0 21 62 1 0 21 63 1 0 23 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 26 71 1 6 31 72 1 0 32 73 1 0 32 74 1 0 33 75 1 1 34 76 1 0 34 77 1 0 35 78 1 1 36 79 1 0 M END