HMDB0040431 RDKit 3D Hexyl benzoate 33 33 0 0 0 0 0 0 0 0999 V2000 5.3729 -0.3205 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 0.1560 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 -0.0788 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 0.4471 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.2857 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 1.0261 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 0.9153 -0.0067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -0.2965 0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 -1.3720 0.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 -0.3379 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9139 0.8357 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2906 0.8326 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9247 -0.3752 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 -1.5565 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -1.5468 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2365 -0.9219 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 0.5956 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7696 -0.8383 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 1.2338 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -0.4220 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 -1.1710 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 0.4552 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 1.5388 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -0.0439 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 0.7378 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 -0.8107 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 0.6551 0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 2.0850 -0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 1.7900 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 1.7678 0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0164 -0.3495 0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7740 -2.4748 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -2.4412 0.4060 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 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 5 25 1 0 5 26 1 0 6 27 1 0 6 28 1 0 11 29 1 0 12 30 1 0 13 31 1 0 14 32 1 0 15 33 1 0 M END