HMDB0031291 RDKit 3D Methyl caprylate 29 28 0 0 0 0 0 0 0 0999 V2000 -4.0989 0.3683 -0.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.1557 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -1.0636 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -1.3714 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -0.2448 0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 0.0157 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 1.1379 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6992 0.8515 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 1.0833 1.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 0.3511 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 0.1078 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3048 -0.6063 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 0.6594 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8068 1.1606 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -0.0255 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 1.0552 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -1.9318 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8603 -0.9744 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -1.6442 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -2.2938 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 0.6612 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8236 -0.4683 1.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3552 0.4110 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -0.8843 -1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9055 1.3065 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 2.0368 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 0.6846 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7426 0.4327 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2396 -0.9712 0.6737 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 1 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 11 27 1 0 11 28 1 0 11 29 1 0 M END