HMDB0040211 RDKit 3D Butyl hexanoate 32 31 0 0 0 0 0 0 0 0999 V2000 -5.1687 0.7369 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 0.1854 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -0.3446 -1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -0.9266 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 0.1571 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -0.3414 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 -1.5372 0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 0.4577 1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 0.0054 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 -0.4890 0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 0.6435 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 0.1641 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 1.3941 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8681 -0.0731 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 1.3487 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 -0.6066 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 0.9998 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 0.4824 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5369 -1.0763 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1138 -1.2484 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 -1.8222 0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 0.9785 -0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 0.5292 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 -0.8404 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 0.7751 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3731 -0.7389 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0238 -1.3633 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 1.4259 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7121 1.0423 -0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6458 0.4270 -1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5436 -0.9444 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 0.5993 -2.1804 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 9 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 9 24 1 0 9 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