HMDB0041949 RDKit 3D Nitecapone 30 30 0 0 0 0 0 0 0 0999 V2000 -3.5065 -1.6631 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 -0.3997 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 0.2904 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8932 0.0257 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9016 -0.7284 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -0.4814 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -1.4878 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.3581 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 -2.3895 1.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 -0.2522 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 -0.0384 0.2499 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 0.7488 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 1.9218 -0.9616 N 0 0 0 0 0 4 0 0 0 0 0 0 2.8156 2.6132 -1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 2.3336 -0.3341 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1829 0.6401 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7308 1.2338 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9184 2.0576 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 1.6416 1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1271 -2.4940 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -1.6626 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 -1.8177 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 -1.6542 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -2.3759 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 -2.3559 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2109 -0.7088 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 1.4340 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 1.5152 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 2.9574 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4687 2.4546 0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 2 0 4 17 1 0 17 18 1 0 17 19 2 0 16 6 1 0 1 20 1 0 1 21 1 0 1 22 1 0 5 23 1 0 7 24 1 0 9 25 1 0 11 26 1 0 16 27 1 0 18 28 1 0 18 29 1 0 18 30 1 0 M CHG 2 13 1 15 -1 M END