HMDB0036216 RDKit 3D Hexyl octanoate 44 43 0 0 0 0 0 0 0 0999 V2000 -6.1546 0.9180 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0398 0.6471 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 0.0590 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 -1.1921 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 -1.8323 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 -0.8926 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7562 -1.5670 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -0.5313 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1737 0.5800 -0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1132 -0.6530 1.4767 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 0.2772 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 0.7115 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -0.4172 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9117 0.0566 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 1.0773 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8749 1.5211 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8199 1.7833 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5848 0.0083 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1696 1.0972 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1641 1.5967 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7444 -0.1460 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -0.1756 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 0.7930 -0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 -0.9313 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3594 -1.8778 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 -2.0856 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 -2.7531 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 0.0068 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 -0.4991 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 -1.8633 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -2.4628 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 1.2194 2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -0.1597 2.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 1.1926 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 1.4969 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4694 -0.8000 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -1.1985 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 0.4359 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4632 -0.8567 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2769 1.9819 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3614 0.6549 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3546 0.5794 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4294 2.1122 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6978 2.0883 -0.5790 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 1 0 14 15 1 0 15 16 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 6 28 1 0 6 29 1 0 7 30 1 0 7 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 13 37 1 0 14 38 1 0 14 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 16 43 1 0 16 44 1 0 M END