HMDB0036217 RDKit 3D Pentyl octanoate 41 40 0 0 0 0 0 0 0 0999 V2000 -6.7491 0.1797 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 -0.0801 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7414 -0.4883 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3547 -0.8605 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 0.0550 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 0.6231 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7189 1.5098 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5145 0.7732 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 -0.4567 -0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 1.4011 -0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 0.7734 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.2866 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 -0.9206 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8306 0.0481 -0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 -0.7338 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0591 0.8484 -1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3041 -0.7786 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8884 0.6684 0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 -0.9615 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8604 0.8191 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0917 0.2773 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3762 -1.3991 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 -1.2778 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 -1.8168 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -0.5244 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 0.8832 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 1.3482 -0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9387 -0.1633 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 2.3780 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 1.8819 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 0.3098 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 1.5768 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6157 -1.1120 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 0.1934 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 -1.6923 -1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -1.4519 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 0.5073 -1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 0.8451 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4262 -0.5111 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8858 -1.8331 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8935 -0.5516 -0.8153 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 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 7 29 1 0 7 30 1 0 11 31 1 0 11 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 1 0 M END