HMDB0253209 RDKit 3D Homosalate 41 42 0 0 0 0 0 0 0 0999 V2000 -2.2329 2.1758 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8061 1.0491 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -0.1035 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -1.0325 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 -0.4499 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 -0.9812 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -2.0239 -1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 -0.3027 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 0.8784 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 1.5795 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3467 1.1092 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -0.0398 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 -0.7601 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6523 -1.8980 -1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3862 -1.3765 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 -0.5016 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1613 0.3617 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7174 -1.3361 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0091 0.4217 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 2.5491 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 1.8949 -2.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 3.0236 -1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 1.3827 -0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4082 0.2553 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -0.6283 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 -1.9583 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 1.2253 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 2.4933 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1836 1.6873 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4984 -0.4093 -0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -2.5526 -1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7764 -2.4298 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 -1.4589 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 -0.2532 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 1.1985 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 0.8250 2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 -2.1955 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -0.7664 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 -1.7707 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 1.2089 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 -0.0905 -1.0142 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 4 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 2 1 0 13 8 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 3 24 1 0 3 25 1 0 4 26 1 0 9 27 1 0 10 28 1 0 11 29 1 0 12 30 1 0 14 31 1 0 15 32 1 0 15 33 1 0 17 34 1 0 17 35 1 0 17 36 1 0 18 37 1 0 18 38 1 0 18 39 1 0 19 40 1 0 19 41 1 0 M END