HMDB0037718 RDKit 3D 2-Phenylethyl hexanoate 36 36 0 0 0 0 0 0 0 0999 V2000 -5.0708 0.9644 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3948 -0.3542 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -1.4875 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -1.5110 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 -0.3826 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 -0.6097 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5749 -1.6212 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 0.2717 -0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 0.0067 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 1.1557 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 0.8864 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4967 0.1396 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8111 -0.1584 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3892 0.2858 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 1.0254 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2846 1.3305 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 0.8547 -1.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 1.4840 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6131 1.6521 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5030 -0.5553 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2926 -0.2409 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 -2.4258 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 -1.6162 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 -2.4573 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -1.6124 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 0.5658 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4478 -0.3532 -1.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -0.0145 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -0.9165 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 1.1206 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 2.1297 -0.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0406 -0.2078 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4220 -0.7344 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 0.0899 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0318 1.3933 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 1.9028 1.6640 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 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 12 32 1 0 13 33 1 0 14 34 1 0 15 35 1 0 16 36 1 0 M END