HMDB0040730 RDKit 3D Butyl salicylate 28 28 0 0 0 0 0 0 0 0999 V2000 3.5950 -1.0306 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 0.1905 -0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 0.9676 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 0.1699 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5526 -0.2670 1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 0.6357 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 1.8384 0.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 0.1285 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 -1.2615 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 -1.7870 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -0.9901 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0643 0.3652 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 0.9266 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 2.2982 -0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3082 -0.7242 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 -1.3795 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -1.7853 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 0.8258 -1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 -0.1245 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 1.1472 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 1.9494 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 0.8345 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 -0.6550 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1151 -1.8837 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 -2.8561 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 -1.4509 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 1.0304 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 2.8873 0.1740 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 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 8 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 4 22 1 0 4 23 1 0 9 24 1 0 10 25 1 0 11 26 1 0 12 27 1 0 14 28 1 0 M END