@MOLECULE 2-methyl-3-hexanone 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.5158 -0.3911 0.1958 C.3 1 UNL111111111 -0.4416 2 C 2.2242 0.3513 -0.1377 C.3 1 UNL111111111 -0.2279 3 C 0.9983 -0.4346 0.3374 C.3 1 UNL111111111 -0.3910 4 C -0.2793 0.2725 -0.0393 C.2 1 UNL111111111 0.4619 5 O -0.2821 1.2934 -0.6772 O.2 1 UNL111111111 -0.4527 6 C -1.5712 -0.3907 0.4195 C.3 1 UNL111111111 -0.1793 7 C -2.6467 0.6739 0.6292 C.3 1 UNL111111111 -0.4349 8 C -1.9910 -1.3926 -0.6593 C.3 1 UNL111111111 -0.4389 9 H 4.3931 0.1760 -0.1374 H 1 UNL111111111 0.1442 10 H 3.6216 -0.5531 1.2739 H 1 UNL111111111 0.1410 11 H 3.5557 -1.3708 -0.2928 H 1 UNL111111111 0.1410 12 H 2.2262 1.3594 0.3225 H 1 UNL111111111 0.1470 13 H 2.1539 0.5349 -1.2288 H 1 UNL111111111 0.1500 14 H 1.0002 -1.4525 -0.1019 H 1 UNL111111111 0.1648 15 H 1.0413 -0.5839 1.4339 H 1 UNL111111111 0.1625 16 H -1.4005 -0.9313 1.3807 H 1 UNL111111111 0.1456 17 H -2.8117 1.2551 -0.2899 H 1 UNL111111111 0.1652 18 H -3.6034 0.2288 0.9197 H 1 UNL111111111 0.1433 19 H -2.3569 1.3892 1.4078 H 1 UNL111111111 0.1474 20 H -1.2551 -2.1941 -0.7837 H 1 UNL111111111 0.1417 21 H -2.9500 -1.8612 -0.4075 H 1 UNL111111111 0.1522 22 H -2.1176 -0.9003 -1.6330 H 1 UNL111111111 0.1586 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 6 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1