HMDB0037227 RDKit 3D Citronellyl butyrate 42 41 0 0 0 0 0 0 0 0999 V2000 6.5412 0.0360 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 -0.5415 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -0.5399 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0377 -1.1195 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 -1.5157 -0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -1.2380 0.9519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 -1.7512 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1531 -1.1393 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 0.3048 -0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 0.9427 -1.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 0.4965 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -0.2180 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 0.1769 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4103 0.8235 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2278 1.1947 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 1.1468 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2090 -0.7730 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1209 0.6213 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 0.7863 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1872 -0.0427 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5968 -1.6159 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 0.4817 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -1.1935 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 -1.8226 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 -2.8323 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -1.3088 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 -1.6546 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7746 0.8283 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 0.2279 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 1.5710 -2.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 1.6843 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 0.1321 1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 1.5869 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -0.0084 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2928 -1.3344 0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 -0.0815 -1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5799 2.2491 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 0.5813 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6691 1.1979 -2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 1.7361 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 1.6881 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0203 0.2368 1.5239 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 14 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 7 24 1 0 7 25 1 0 8 26 1 0 8 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 13 36 1 0 15 37 1 0 15 38 1 0 15 39 1 0 16 40 1 0 16 41 1 0 16 42 1 0 M END