HMDB0042044 RDKit 3D Tolmetin glucuronide 54 56 0 0 0 0 0 0 0 0999 V2000 8.3916 2.2141 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2691 1.2476 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -0.0941 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 -0.9541 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 -0.5148 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 -1.4726 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1423 -2.5265 -0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7345 -1.1873 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -0.4005 1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3122 -0.3999 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6541 -1.1823 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -1.4180 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4673 -0.3264 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 0.5789 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 -0.2494 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4601 0.8075 -0.5386 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2253 1.5459 0.3434 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 1.4478 0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2753 2.0508 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 2.5389 2.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6625 2.0739 1.3129 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9671 -0.0004 0.0758 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3382 -0.1889 -0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 -0.7441 -1.0371 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5597 -1.8263 -0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 0.1737 -1.6451 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7538 1.0618 -2.5595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 -1.6607 0.1673 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 -2.5292 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 0.8403 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 1.6982 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5645 2.5173 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 3.1195 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3122 1.7656 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4715 -0.4899 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5136 -2.0226 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4703 0.1198 2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 0.1356 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -1.3891 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 -2.3663 0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 1.4780 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9186 2.0143 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1836 1.9935 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7012 -0.4347 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4683 -1.1068 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 -1.1751 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6123 -1.7903 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 -0.4970 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 1.8960 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3392 -3.2213 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 -1.9729 -1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 -3.1655 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 1.2337 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 2.7543 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 18 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 11 28 1 0 28 29 1 0 5 30 1 0 30 31 2 0 31 2 1 0 28 8 1 0 26 16 1 0 1 32 1 0 1 33 1 0 1 34 1 0 3 35 1 0 4 36 1 0 9 37 1 0 10 38 1 0 12 39 1 0 12 40 1 0 16 41 1 6 18 42 1 6 21 43 1 0 22 44 1 1 23 45 1 0 24 46 1 6 25 47 1 0 26 48 1 6 27 49 1 0 29 50 1 0 29 51 1 0 29 52 1 0 30 53 1 0 31 54 1 0 M END