HMDB0039618 RDKit 3D Propyl butyrate 23 22 0 0 0 0 0 0 0 0999 V2000 4.1681 -0.1291 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8668 0.5463 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -0.2864 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5353 0.4958 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 0.1056 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.0167 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9099 0.9624 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2156 0.3369 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4076 -0.9963 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0105 -1.2251 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.2310 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 0.1432 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7465 0.7574 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 1.5102 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 -1.2556 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 -0.4992 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 1.9629 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8933 1.0831 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 1.0057 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 0.2219 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -1.8322 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 -0.9670 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -1.1546 -0.6255 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 2 0 5 7 1 0 7 8 1 0 8 9 1 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 3 15 1 0 3 16 1 0 7 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 M END