HMDB0001272 RDKit 3D Nicotine glucuronide 46 48 0 0 0 0 0 0 0 0999 V2000 -3.1092 -2.5534 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -1.1413 0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5583 -0.7306 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6795 0.5670 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 0.6483 -1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -0.3169 -0.7456 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4155 0.4480 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 1.0550 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 1.7604 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 1.8563 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8223 1.2730 0.1219 N 0 0 0 0 0 4 0 0 0 0 0 0 2.1627 1.4431 -0.3214 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0017 1.6655 0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3339 0.6276 1.5233 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6519 0.9405 2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 0.3297 3.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5215 1.8969 1.6683 O 0 0 0 0 0 1 0 0 0 0 0 0 3.4184 -0.7206 0.9367 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9196 -1.6967 1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -0.9229 -0.3527 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2893 -1.9209 -1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 0.3479 -1.1579 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2159 0.2413 -2.4216 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1414 0.5814 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -2.8498 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 -2.8302 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 -3.1203 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -0.5355 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2426 -1.5204 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5875 0.5489 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 1.4473 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6989 0.3357 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 1.7063 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -0.9133 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 0.9763 1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0521 2.2357 2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 2.4446 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 2.3780 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 0.5814 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -1.0249 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -1.7835 2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -1.2462 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -2.4644 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8267 0.5831 -1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1446 -0.7307 -2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1028 0.1032 -1.4460 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 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 11 24 2 0 6 2 1 0 24 7 1 0 22 12 1 0 1 25 1 0 1 26 1 0 1 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 5 32 1 0 5 33 1 0 6 34 1 6 8 35 1 0 9 36 1 0 10 37 1 0 12 38 1 6 14 39 1 1 18 40 1 6 19 41 1 0 20 42 1 1 21 43 1 0 22 44 1 6 23 45 1 0 24 46 1 0 M CHG 2 11 1 17 -1 M END