HMDB0012226 RDKit 3D Entacapone 37 37 0 0 0 0 0 0 0 0999 V2000 -4.7942 1.6683 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3017 0.4201 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 0.0566 -0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -0.7669 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -2.2223 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8139 0.5450 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 1.3604 1.5746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 0.2327 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -0.7201 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -1.5006 -1.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 0.7885 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 0.4927 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8151 0.1875 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1441 -0.0773 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -0.3873 2.4427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 -0.0325 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -0.3010 -0.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 0.2673 -0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 0.2929 -2.2403 N 0 0 0 0 0 4 0 0 0 0 0 0 3.5170 0.0433 -3.1847 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6155 0.5786 -2.4807 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4180 0.5302 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 2.0980 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6734 1.4577 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 2.3680 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1923 0.5159 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -0.4483 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -0.5044 -1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9415 -0.6355 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -2.7889 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5601 -2.2874 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8504 -2.7083 -0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 1.4737 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4576 0.1526 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 -0.4083 3.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5829 -0.5221 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 0.7812 -1.5134 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 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 3 0 8 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 18 22 2 0 22 12 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 5 31 1 0 5 32 1 0 11 33 1 0 13 34 1 0 15 35 1 0 17 36 1 0 22 37 1 0 M CHG 2 19 1 21 -1 M END