HMDB0037713 RDKit 3D Octyl phenylacetate 42 42 0 0 0 0 0 0 0 0999 V2000 6.2299 0.2808 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3809 1.4283 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 1.5428 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3227 0.2310 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 0.3844 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2004 -0.8320 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.1797 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 -2.4180 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -2.2263 -0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -1.2950 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -0.5457 1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 -1.2398 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3586 -0.1981 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4514 -0.4828 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3988 0.4729 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 1.7593 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1928 2.0770 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2492 1.1006 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 -0.6614 0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2435 0.4248 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3715 0.2983 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9559 2.3702 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 1.3169 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 1.6957 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 2.3395 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -0.5922 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1342 0.1025 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 1.2573 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 0.5525 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3197 -0.7296 -1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7688 -1.7110 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 -0.3521 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 -1.4887 1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 -2.8162 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 -3.1999 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 -2.2277 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 -1.1042 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 -1.4974 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2572 0.2261 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0063 2.5410 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 3.0756 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 1.3201 -1.7331 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 1 0 9 10 1 0 10 11 2 0 10 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 8 34 1 0 8 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