HMDB0254275 RDKit 3D m-Hydroxybenzoylecgonine 41 43 0 0 0 0 0 0 0 0999 V2000 -4.1374 0.9014 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 0.5391 0.9999 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -0.9152 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.4664 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -0.2204 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.7632 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 0.2617 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 1.1993 -1.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 0.9065 -3.0434 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 2.4676 -1.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 -0.0437 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -0.4135 -0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8527 0.3270 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 1.3124 1.0765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -0.0549 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -1.1314 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 -1.4889 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7621 -0.7548 -0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 0.3169 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 1.0232 0.3667 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2995 0.6628 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -1.1779 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7752 0.0071 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6559 1.6718 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 1.3600 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 -1.3425 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3416 -1.9780 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -2.1442 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -0.3534 -2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 0.1313 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 1.7933 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -0.7134 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 2.7890 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 0.8407 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -1.7045 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 -2.3484 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7651 -1.0566 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 1.8148 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 1.5099 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9464 -2.1623 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -1.1287 2.0651 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 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 11 22 1 0 6 2 1 0 21 15 1 0 22 3 1 0 1 23 1 0 1 24 1 0 1 25 1 0 3 26 1 0 4 27 1 0 4 28 1 0 5 29 1 0 5 30 1 0 6 31 1 0 7 32 1 0 10 33 1 0 11 34 1 0 16 35 1 0 17 36 1 0 18 37 1 0 20 38 1 0 21 39 1 0 22 40 1 0 22 41 1 0 M END