HMDB0059831 RDKit 3D Propyl octanoate 35 34 0 0 0 0 0 0 0 0999 V2000 -5.8047 1.2807 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3734 1.3280 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 0.1764 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 0.0729 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 -1.1558 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 -1.4613 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 -0.3611 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1197 -0.6923 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 -1.1061 1.0846 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 -0.5717 -0.9164 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4966 -0.8724 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 -0.0408 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 1.4338 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4925 1.9229 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1203 0.1965 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 1.5183 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 1.0948 1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 2.2986 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 0.4167 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1382 -0.7788 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6205 0.9806 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 -0.1521 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 -1.0625 -1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2897 -2.0226 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -2.3857 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -1.6702 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4292 0.5582 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6657 -0.1904 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -1.9317 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 -0.7150 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6798 -0.2056 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 -0.3605 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1678 1.8365 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9326 1.4716 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 2.0403 0.7294 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 12 13 1 0 1 14 1 0 1 15 1 0 1 16 1 0 2 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 7 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 12 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 M END