HMDB0060491 RDKit 3D Mycophenolic acid O-acyl-glucuronide 63 65 0 0 0 0 0 0 0 0999 V2000 -2.1437 0.9755 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 1.5209 0.5011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 0.8589 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1495 1.2966 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 2.4052 1.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 0.6333 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2618 -0.4100 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0545 -0.8466 -1.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -1.8880 -1.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 -0.1824 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 -0.6211 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -1.4969 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 -1.3161 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -0.1493 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -2.3134 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 -1.7830 1.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 -0.7539 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 0.4678 1.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 -1.1049 0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2079 -0.1769 0.5559 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4684 -0.1760 -0.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 1.0005 -1.1169 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4792 1.1005 -2.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 2.0722 -3.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0608 0.0898 -3.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4513 1.0743 -0.3166 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5146 2.2378 0.4618 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6678 -0.1422 0.5271 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2266 -1.1966 -0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4608 -0.6584 1.2353 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4127 -0.2624 2.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6041 -0.9307 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9185 -1.8987 -1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4261 -0.1637 0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7086 0.8354 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 1.5144 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -0.0966 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0634 1.1200 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3457 2.0860 2.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2168 2.9513 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9489 3.1545 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 -2.2470 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 -1.0466 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 0.3478 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 -2.3833 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 -0.0975 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0975 0.7696 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -0.2436 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9925 -2.8883 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4323 -3.1153 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4942 -2.6286 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 -1.4611 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9021 0.8446 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 1.8438 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 0.1157 -3.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3094 1.1356 -1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3878 2.3635 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 0.1480 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9988 -1.1061 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 -1.7917 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 0.0160 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0828 1.8382 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8396 0.7590 1.9094 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 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 7 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 10 3 1 0 30 20 1 0 35 6 1 0 1 36 1 0 1 37 1 0 1 38 1 0 5 39 1 0 5 40 1 0 5 41 1 0 9 42 1 0 11 43 1 0 11 44 1 0 12 45 1 0 14 46 1 0 14 47 1 0 14 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 20 53 1 1 22 54 1 1 25 55 1 0 26 56 1 6 27 57 1 0 28 58 1 1 29 59 1 0 30 60 1 1 31 61 1 0 35 62 1 0 35 63 1 0 M END