HMDB0060857 RDKit 3D o-O-glucuronide rosiglitazone 65 68 0 0 0 0 0 0 0 0999 V2000 -0.4233 0.3264 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8778 -0.7298 0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 -0.6386 1.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -0.8291 1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 0.1836 1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 0.2923 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 1.3068 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 1.4658 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 0.6158 1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2998 0.7333 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9971 -0.0913 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7849 0.2317 0.2518 S 0 0 0 0 0 0 0 0 0 0 0 0 9.9888 1.1944 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8760 2.0379 -1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8969 0.7429 -2.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7699 0.3705 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5680 0.4072 -1.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 -0.4060 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8366 -0.5597 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6508 -1.8363 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -3.0078 -0.5221 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -4.0733 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 -4.0128 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6138 -2.8503 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -1.7018 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -0.6382 -0.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 0.6343 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 0.7327 1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 0.1281 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9962 0.3153 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7796 0.9604 2.7175 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2674 -0.1848 1.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2438 0.6224 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5995 0.8842 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 1.9129 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 2.2866 -2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 1.5853 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 1.0691 -2.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 0.2894 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6255 0.1134 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 1.3113 -0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -1.3509 2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 0.3844 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -0.7084 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -1.8375 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9957 1.9897 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4463 2.2831 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 1.8110 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7147 0.4927 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7879 -1.1814 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 0.6923 -3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8533 -1.0752 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 -1.3499 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0615 -5.0104 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -4.9053 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 -2.8260 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 0.9747 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6815 -0.9560 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7498 -0.8132 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 -0.1215 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1429 0.1089 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7423 2.6691 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 1.4539 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5095 2.5442 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 0.0944 -2.1079 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 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 9 18 1 0 18 19 2 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 29 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 19 6 1 0 25 20 1 0 37 27 1 0 16 11 1 0 1 39 1 0 1 40 1 0 1 41 1 0 3 42 1 0 3 43 1 0 4 44 1 0 4 45 1 0 7 46 1 0 8 47 1 0 10 48 1 0 10 49 1 0 11 50 1 0 15 51 1 0 18 52 1 0 19 53 1 0 22 54 1 0 23 55 1 0 24 56 1 0 27 57 1 0 29 58 1 0 32 59 1 0 33 60 1 0 34 61 1 0 35 62 1 0 36 63 1 0 37 64 1 0 38 65 1 0 M END