HMDB0037719 RDKit 3D 2-Phenylethyl octanoate 42 42 0 0 0 0 0 0 0 0999 V2000 5.8723 1.4227 -1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2353 0.5527 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0382 -0.1334 -1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3255 -1.0297 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 -0.3068 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -1.2716 1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -1.9906 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -1.1301 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1239 0.1150 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -1.6615 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -0.9613 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -0.2328 0.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2682 0.5120 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -0.1209 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6355 0.5105 -0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5979 1.8115 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 2.4475 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 1.8100 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 2.5111 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 1.3415 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4871 1.2283 -2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 1.1900 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9639 -0.2534 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 0.5780 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4054 -0.7735 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 -1.8822 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 -1.4323 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 0.1715 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 0.5079 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -2.0498 1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7914 -0.7797 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 -2.5971 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 -2.7317 1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1276 -0.2215 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -1.7140 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 0.5231 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 -0.9421 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5558 -1.1556 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6114 0.0238 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5031 2.3170 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3492 3.4716 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2898 2.3258 -0.3086 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 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 22 1 0 2 23 1 0 3 24 1 0 3 25 1 0 4 26 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 30 1 0 6 31 1 0 7 32 1 0 7 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 14 38 1 0 15 39 1 0 16 40 1 0 17 41 1 0 18 42 1 0 M END