HMDB0060596 RDKit 3D Ketotifen-N-glucuronide 61 65 0 0 0 0 0 0 0 0999 V2000 -1.8969 -0.0684 -2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 0.0858 -1.0618 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7759 0.3478 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 0.4577 0.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 -0.2851 1.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0978 0.1730 3.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0386 -0.0862 3.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 0.9201 3.8547 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.8222 -0.1948 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -1.4073 1.9407 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1176 -0.0668 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 1.2983 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8934 -0.5641 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 -1.9002 -0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 -1.0998 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -1.2184 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 -0.1046 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -0.1676 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 1.0188 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 2.1804 -0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 3.4075 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 3.4090 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8853 2.2726 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 1.0226 0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -0.0948 1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -1.3669 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8810 -2.1824 1.3834 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -1.9032 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 -3.3070 -1.2325 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7177 -3.2216 -2.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -2.0887 -2.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 -1.4098 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 0.9622 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 1.2387 -0.8547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 0.1392 -3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6954 0.6955 -2.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -1.0877 -2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 1.3769 -0.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -1.3502 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 0.5964 2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2783 -1.5627 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0401 -0.5475 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0531 1.8655 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1115 -0.4722 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 -2.4699 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -1.1987 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -2.0349 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -2.1951 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -1.0723 -2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 2.0367 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 4.2865 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 4.3677 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6730 2.3297 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 -0.2755 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9899 0.2397 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5645 -3.9081 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -1.7763 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 1.8401 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1497 0.4469 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 2.0355 -0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 1.6380 -1.8850 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 6 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 17 33 1 0 33 34 1 0 34 2 1 0 13 3 1 0 32 18 1 0 24 19 1 0 32 28 2 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 5 39 1 0 9 40 1 0 10 41 1 0 11 42 1 0 12 43 1 0 13 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 16 48 1 0 16 49 1 0 20 50 1 0 21 51 1 0 22 52 1 0 23 53 1 0 25 54 1 0 25 55 1 0 30 56 1 0 31 57 1 0 33 58 1 0 33 59 1 0 34 60 1 0 34 61 1 0 M CHG 2 2 1 8 -1 M END