HMDB0062119 RDKit 3D Hexyl valerate 35 34 0 0 0 0 0 0 0 0999 V2000 -4.8466 2.1592 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4587 0.7255 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 0.6089 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 -0.8403 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -0.8000 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -2.1779 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -2.1219 0.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9152 -1.4077 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -0.7278 -1.1801 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 -1.4129 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7758 -0.1810 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 1.0614 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1864 1.0982 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 2.6283 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 2.6840 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8803 2.2820 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 0.3788 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 0.0516 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 1.1606 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6362 0.9297 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 -1.1136 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -1.4985 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 -0.1242 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -0.4150 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5436 -2.5506 -0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -2.9030 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6013 -2.3382 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9557 -1.4204 -0.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -0.2110 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -0.0800 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7718 1.9258 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 1.1750 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5709 2.1309 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 0.4232 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5193 0.9009 -2.1216 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 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 10 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 M END