HMDB0060862 RDKit 3D p-O-glucuronide rosiglitazone 65 68 0 0 0 0 0 0 0 0999 V2000 1.4651 0.4925 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 0.2720 0.6641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 0.2727 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 1.6471 2.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 2.1627 1.3342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 1.8091 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 0.7641 1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0751 0.4321 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 1.1611 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0105 0.8643 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 -0.1377 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2386 -1.6884 -0.9794 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 -2.3859 -0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8902 -3.4366 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7733 -1.4851 -0.7673 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3961 -0.6393 -1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0587 -0.2665 -2.8416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 2.2110 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 2.5409 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 0.0741 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 0.1519 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 -0.0548 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 -0.3374 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7412 -0.5471 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 -0.4993 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 -1.7571 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6216 -1.6873 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1857 -3.0568 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4096 -3.2288 0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3502 -4.1326 -0.0633 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1935 -0.8435 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5889 -0.8084 -0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6855 0.5658 -0.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9510 0.9248 -1.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 0.6090 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 1.8249 0.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -0.4048 2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -0.2023 1.8947 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -0.0346 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 1.5328 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 -0.0493 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 -0.4940 1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -0.0409 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 1.5860 3.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 2.3056 2.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 0.1648 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 -0.3911 1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6139 0.4051 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5593 1.7769 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 0.1715 -2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7447 -1.4212 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 2.7860 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 3.3822 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 0.3709 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4054 0.0167 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2778 -0.2878 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8460 -1.2074 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5925 -4.0514 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8900 -1.2858 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8143 -0.1686 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5047 1.2951 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5056 0.7586 -2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1512 0.6335 1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0384 1.6935 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -0.6276 3.0047 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 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 27 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 23 37 1 0 37 38 2 0 19 6 1 0 38 20 1 0 16 11 1 0 35 25 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 21 54 1 0 22 55 1 0 25 56 1 0 27 57 1 0 30 58 1 0 31 59 1 0 32 60 1 0 33 61 1 0 34 62 1 0 35 63 1 0 36 64 1 0 37 65 1 0 M END