HMDB0060922 RDKit 3D Indomethacin acyl glucuronide 61 64 0 0 0 0 0 0 0 0999 V2000 4.5480 0.8086 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 -0.1518 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -0.3102 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5329 -1.2098 -1.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -1.3968 -2.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.6452 -2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 0.2868 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 0.4258 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 0.8838 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 1.9417 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8799 1.3303 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.0994 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 2.1026 1.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7622 1.5847 2.9838 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0098 1.9477 3.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 1.2294 4.5507 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6300 1.6095 5.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9734 0.9726 6.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4636 2.5665 4.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 1.2977 5.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5260 0.1500 6.4554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 1.2602 5.2038 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0223 1.6167 6.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 2.1963 4.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4769 2.3375 3.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 0.3042 -2.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 0.6605 -2.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 -0.6312 -3.2193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -1.3694 -4.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4259 -1.1526 -4.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -2.3917 -5.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 -3.7079 -4.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -4.7347 -5.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 -4.4865 -6.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 -5.7927 -6.9457 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -3.1866 -6.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 -2.1455 -6.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 0.3887 1.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5548 1.0167 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 1.7925 0.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -1.7963 -2.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5365 -2.1071 -3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 1.1527 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 2.6711 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 2.5154 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 0.5004 3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3983 0.1467 4.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 3.2364 5.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 2.1450 6.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1559 -0.4903 6.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6099 0.2121 4.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8506 1.1581 6.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 3.1693 4.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 1.5649 3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 -0.1966 -2.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 1.5544 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 0.9875 -4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1138 -3.9752 -3.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -5.7444 -4.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -3.0380 -7.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -1.1638 -6.5211 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 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 9 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 8 3 1 0 24 14 1 0 37 31 1 0 28 6 1 0 1 38 1 0 1 39 1 0 1 40 1 0 4 41 1 0 5 42 1 0 8 43 1 0 10 44 1 0 10 45 1 0 14 46 1 6 16 47 1 6 19 48 1 0 20 49 1 1 21 50 1 0 22 51 1 6 23 52 1 0 24 53 1 1 25 54 1 0 27 55 1 0 27 56 1 0 27 57 1 0 32 58 1 0 33 59 1 0 36 60 1 0 37 61 1 0 M END