HMDB0040251 RDKit 3D Butyl isobutyrate 26 25 0 0 0 0 0 0 0 0999 V2000 -3.4721 1.0569 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3002 -0.4359 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8257 -0.8069 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -0.1247 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -0.4220 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -0.1180 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5187 0.4459 1.1944 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 -0.4155 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3474 0.2731 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 -0.0309 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 1.2555 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 1.4147 0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 1.6253 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 -0.9031 0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7178 -0.8072 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -1.9042 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 -0.5864 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4049 -0.5019 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.9811 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 -1.5076 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -0.2821 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 1.3329 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 0.2718 -0.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9346 -0.5480 1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 1.0777 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 -0.3404 2.4698 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 2 0 6 8 1 0 8 9 1 0 8 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 10 26 1 0 M END