HMDB0033620 RDKit 3D Hexyl butyrate 32 31 0 0 0 0 0 0 0 0999 V2000 4.7061 0.5709 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 1.2810 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 0.5879 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2185 -0.8398 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3494 -1.5569 -1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -0.9374 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -0.8626 -0.1582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -0.3132 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4413 0.1023 -1.2979 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -0.1885 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1987 0.4466 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1538 0.6151 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3795 1.2262 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 0.3564 -0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 -0.3882 1.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 2.3227 0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 1.2998 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 0.5987 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5387 1.1398 -0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 -1.3571 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8146 -0.8622 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -1.5883 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1985 -2.5915 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5479 -1.5596 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 0.0908 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 0.3503 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0441 -1.2354 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6787 -0.2240 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0182 1.3967 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8804 1.4270 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6731 0.9757 2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7827 -0.2830 1.9245 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 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 4 20 1 0 4 21 1 0 5 22 1 0 5 23 1 0 6 24 1 0 6 25 1 0 10 26 1 0 10 27 1 0 11 28 1 0 11 29 1 0 12 30 1 0 12 31 1 0 12 32 1 0 M END