@MOLECULE (3s,5r)-3,5-dimethyl-4-octanone 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.6723 -1.5247 -0.6637 C.3 1 UNL111111111 -0.4367 2 C 2.4873 -1.1262 0.2134 C.3 1 UNL111111111 -0.2462 3 C 1.7666 0.1198 -0.3301 C.3 1 UNL111111111 -0.1975 4 H 1.5816 -0.0119 -1.4214 H 1 UNL111111111 0.1475 5 C 2.5813 1.3952 -0.1057 C.3 1 UNL111111111 -0.4349 6 C 0.4522 0.2719 0.4225 C.2 1 UNL111111111 0.4494 7 O 0.4160 0.2563 1.6261 O.2 1 UNL111111111 -0.4553 8 C -0.8103 0.4526 -0.4065 C.3 1 UNL111111111 -0.2021 9 H -0.6674 0.0171 -1.4233 H 1 UNL111111111 0.1486 10 C -1.0628 1.9574 -0.5267 C.3 1 UNL111111111 -0.4357 11 C -1.9760 -0.2686 0.2878 C.3 1 UNL111111111 -0.2662 12 C -3.1739 -0.4408 -0.6536 C.3 1 UNL111111111 -0.2487 13 C -4.3416 -1.1044 0.0759 C.3 1 UNL111111111 -0.4403 14 H 4.4335 -0.7372 -0.6982 H 1 UNL111111111 0.1434 15 H 4.1596 -2.4291 -0.2809 H 1 UNL111111111 0.1427 16 H 3.3614 -1.7292 -1.6938 H 1 UNL111111111 0.1406 17 H 1.7739 -1.9709 0.2840 H 1 UNL111111111 0.1378 18 H 2.8219 -0.9368 1.2538 H 1 UNL111111111 0.1551 19 H 2.7785 1.5571 0.9634 H 1 UNL111111111 0.1613 20 H 3.5509 1.3415 -0.6135 H 1 UNL111111111 0.1493 21 H 2.0592 2.2814 -0.4827 H 1 UNL111111111 0.1416 22 H -1.1696 2.4240 0.4621 H 1 UNL111111111 0.1588 23 H -0.2450 2.4657 -1.0491 H 1 UNL111111111 0.1428 24 H -1.9868 2.1605 -1.0812 H 1 UNL111111111 0.1514 25 H -1.6415 -1.2586 0.6545 H 1 UNL111111111 0.1441 26 H -2.2732 0.2880 1.1984 H 1 UNL111111111 0.1563 27 H -3.4906 0.5409 -1.0531 H 1 UNL111111111 0.1332 28 H -2.8834 -1.0467 -1.5323 H 1 UNL111111111 0.1314 29 H -5.1983 -1.2489 -0.5910 H 1 UNL111111111 0.1391 30 H -4.0613 -2.0875 0.4708 H 1 UNL111111111 0.1445 31 H -4.6820 -0.4957 0.9214 H 1 UNL111111111 0.1449 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 8 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 5 19 1 19 5 20 1 20 5 21 1 21 10 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 11 26 1 26 12 27 1 27 12 28 1 28 13 29 1 29 13 30 1 30 13 31 1