HMDB0014468 RDKit 3D Tolcapone 31 32 0 0 0 0 0 0 0 0999 V2000 5.3726 0.8079 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 0.3447 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 -0.2893 0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -0.7079 0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -0.5182 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -1.0331 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -2.1910 1.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2621 -0.5414 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 0.4637 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 0.9029 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 1.9378 -1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 0.3391 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 0.7797 0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 -0.6777 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 -1.2388 1.8150 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.5295 -0.5573 2.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -2.5632 2.1603 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2531 -1.1347 1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 0.1091 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 0.5378 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 1.4939 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 -0.0767 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 1.2543 -1.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5617 -0.4487 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -1.2056 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 0.9696 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5908 2.3677 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4537 1.5080 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -1.9278 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 0.2628 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 1.0326 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 2 0 5 19 1 0 19 20 2 0 20 2 1 0 18 8 1 0 1 21 1 0 1 22 1 0 1 23 1 0 3 24 1 0 4 25 1 0 9 26 1 0 11 27 1 0 13 28 1 0 18 29 1 0 19 30 1 0 20 31 1 0 M CHG 2 15 1 17 -1 M END