HMDB0004484 RDKit 3D Etiocholanolone glucuronide 71 75 0 0 0 0 0 0 0 0999 V2000 -4.9286 1.3749 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 0.4144 -0.3391 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9344 0.9675 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4746 1.2188 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 0.0133 0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9819 -0.4070 -0.5592 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0187 -1.4120 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 -0.8027 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 0.4568 -0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8491 0.9195 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 0.0941 0.7400 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6472 -0.5508 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9221 -0.1137 0.1347 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5430 0.3715 -1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 0.9440 -0.6342 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3459 1.7684 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 2.3438 -1.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 1.9366 -2.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 -0.1221 -0.1528 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9079 0.5388 0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 -0.7601 1.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8854 -1.7513 1.6125 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 -1.2926 0.6153 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0827 -2.0166 1.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 -0.8630 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -0.7894 1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 0.3247 1.0233 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9603 1.5787 1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -0.8683 -0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9547 -1.4444 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4312 -1.0415 -1.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5753 -0.1188 -0.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5892 0.1042 0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9015 1.8785 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6214 0.8337 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 2.1823 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4556 1.9521 1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3288 0.2899 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 2.0361 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 1.5876 2.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9722 -0.8076 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9534 0.4774 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0689 -2.3947 -0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 -1.5963 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -0.5409 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -1.5859 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 1.2577 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 0.9873 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8012 2.0019 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 0.8233 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 0.6797 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 1.5856 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 2.8492 -3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8759 -0.9158 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 0.0487 0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8858 0.0735 1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 -2.6110 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -1.9210 -0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -2.9883 1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -0.8265 2.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 -1.9105 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 -1.7396 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 -0.6823 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.4858 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 1.6429 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 1.3772 2.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -1.4894 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4536 -1.1801 -2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9495 -2.5683 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5844 -0.4105 -2.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1015 -1.8977 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 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 2 0 16 18 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 11 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 6 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 29 2 1 0 32 2 1 0 27 5 1 0 27 9 1 0 23 13 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 1 6 42 1 6 7 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 9 47 1 6 10 48 1 0 10 49 1 0 11 50 1 1 13 51 1 1 15 52 1 1 18 53 1 0 19 54 1 6 20 55 1 0 21 56 1 1 22 57 1 0 23 58 1 6 24 59 1 0 25 60 1 0 25 61 1 0 26 62 1 0 26 63 1 0 28 64 1 0 28 65 1 0 28 66 1 0 29 67 1 1 30 68 1 0 30 69 1 0 31 70 1 0 31 71 1 0 M END