HMDB0061139 RDKit 3D Doxepin N-oxide glucuronide 64 67 0 0 0 0 0 0 0 0999 V2000 0.9829 -0.7683 -2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3131 -1.4225 -1.2928 N 0 0 0 0 0 4 0 0 0 0 0 0 2.2521 -2.5284 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -2.1032 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1364 -1.8156 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 -0.3979 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5006 0.0128 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 -1.0550 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 -1.9411 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -3.0362 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 -3.1640 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 -2.2080 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0555 -1.1119 1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -0.1392 2.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0219 1.2215 2.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 1.9554 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 3.3244 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8105 4.1240 0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 3.5720 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0632 2.1906 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 1.4642 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1019 -0.6156 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 0.1208 0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9865 1.4570 0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2139 1.9594 0.3047 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5519 2.9725 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 3.2217 -1.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 3.6523 -0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3361 0.9547 0.3006 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4935 1.6261 0.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1143 -0.1777 1.2649 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5337 -1.3483 0.6328 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 -0.2022 1.6394 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4456 0.7620 2.6132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.9853 -2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7536 -1.1148 -3.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 0.3331 -2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 -2.8938 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.1012 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -3.3511 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -3.2008 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.7851 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 -2.2783 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5978 -2.4796 -0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 0.3369 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 -1.7946 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 -3.7915 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 -4.0045 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3645 -2.2925 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 -0.3078 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1197 -0.3430 3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 3.7378 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 5.1922 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 4.1759 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 1.7160 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 0.1007 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 2.5233 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 4.0143 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 0.6028 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 1.5986 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 -0.0817 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 -1.7858 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4099 -1.2198 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 0.9230 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 2 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 25 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 21 7 1 0 33 23 1 0 13 8 1 0 21 16 1 0 1 35 1 0 1 36 1 0 1 37 1 0 3 38 1 0 3 39 1 0 3 40 1 0 4 41 1 0 4 42 1 0 5 43 1 0 5 44 1 0 6 45 1 0 9 46 1 0 10 47 1 0 11 48 1 0 12 49 1 0 14 50 1 0 14 51 1 0 17 52 1 0 18 53 1 0 19 54 1 0 20 55 1 0 23 56 1 1 25 57 1 1 28 58 1 0 29 59 1 6 30 60 1 0 31 61 1 1 32 62 1 0 33 63 1 1 34 64 1 0 M CHG 1 2 1 M END