HMDB0242178 RDKit 3D Glycocholenate sulfate 78 81 0 0 0 0 0 0 0 0999 V2000 4.4973 1.7222 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 0.5525 0.7271 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2462 -0.7227 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4927 -0.8135 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -2.0844 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -3.2837 0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3681 -2.0991 -0.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0846 -0.9394 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6639 -0.1584 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5116 -0.5223 1.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3789 0.9827 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3094 0.7661 0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4652 0.8114 -1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 0.4288 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 0.5719 -0.8750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0787 -0.0156 -0.7898 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7017 0.7116 0.4201 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8246 0.5448 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.2179 1.4225 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2537 0.0863 2.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -0.1234 0.1649 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5056 -1.4949 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 0.3906 0.6039 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4866 -0.1055 1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 1.6139 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3928 1.4388 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9722 0.0892 -0.1365 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8031 0.0089 -1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3827 -0.3535 -0.8318 S 0 0 0 0 0 6 0 0 0 0 0 0 -9.2527 -0.4587 -2.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9538 0.7067 0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3947 -1.7964 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0133 -1.0475 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 -0.6634 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3434 -0.2419 -1.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 0.1930 -2.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8277 1.5035 -2.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3876 1.6527 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9017 2.6428 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 1.6510 -0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 0.7187 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 -1.6601 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9498 0.1008 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0219 -3.9310 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9237 -1.2633 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4727 -0.2447 -1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5205 1.7382 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 1.8135 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 0.1697 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 1.8499 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 -0.5401 -2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 1.1845 -2.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2858 1.6586 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0736 -1.0686 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 1.7980 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 1.5412 2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 0.0462 2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1822 -1.3115 1.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9784 -0.4088 3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5326 -2.2282 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -1.8772 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 -1.4786 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -1.0897 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.6707 2.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6111 -0.2299 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 2.2264 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 2.2321 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 2.0376 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5691 1.9901 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6436 -0.1217 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2665 -1.5844 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 -1.7484 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 -1.7215 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9993 -1.6292 -0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5983 -1.1402 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 0.5754 -2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4881 -0.4529 -2.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0858 1.4506 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 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 19 21 1 0 21 22 1 6 17 23 1 0 23 24 1 1 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 27 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 21 12 1 0 34 23 1 0 21 15 1 0 36 16 1 0 1 38 1 0 1 39 1 0 1 40 1 0 2 41 1 1 3 42 1 0 4 43 1 0 6 44 1 0 8 45 1 0 8 46 1 0 11 47 1 0 12 48 1 1 13 49 1 0 13 50 1 0 14 51 1 0 14 52 1 0 15 53 1 1 16 54 1 1 17 55 1 6 18 56 1 0 18 57 1 0 19 58 1 1 20 59 1 0 22 60 1 0 22 61 1 0 22 62 1 0 24 63 1 0 24 64 1 0 24 65 1 0 25 66 1 0 25 67 1 0 26 68 1 0 26 69 1 0 27 70 1 1 32 71 1 0 33 72 1 0 33 73 1 0 34 74 1 1 35 75 1 0 35 76 1 0 36 77 1 6 37 78 1 0 M END