@MOLECULE (3r)-3-methyl-2-hexanone 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7529 -0.0133 0.8626 C.3 1 UNL111111111 -0.5546 2 C 1.5562 0.3490 0.0309 C.2 1 UNL111111111 0.4849 3 O 1.5872 1.2697 -0.7450 O.2 1 UNL111111111 -0.4587 4 C 0.3075 -0.4986 0.2229 C.3 1 UNL111111111 -0.1997 5 H 0.2487 -0.8436 1.2826 H 1 UNL111111111 0.1503 6 C 0.4265 -1.7118 -0.7027 C.3 1 UNL111111111 -0.4370 7 C -0.9342 0.3455 -0.1017 C.3 1 UNL111111111 -0.2690 8 C -2.2234 -0.3261 0.3847 C.3 1 UNL111111111 -0.2503 9 C -3.4328 0.5654 0.1016 C.3 1 UNL111111111 -0.4387 10 H 2.6684 0.4232 1.8677 H 1 UNL111111111 0.1761 11 H 2.8731 -1.0962 0.9769 H 1 UNL111111111 0.1672 12 H 3.6789 0.3840 0.4200 H 1 UNL111111111 0.1805 13 H 1.2941 -2.3323 -0.4545 H 1 UNL111111111 0.1425 14 H -0.4633 -2.3492 -0.6339 H 1 UNL111111111 0.1521 15 H 0.5235 -1.4057 -1.7530 H 1 UNL111111111 0.1578 16 H -0.8359 1.3484 0.3595 H 1 UNL111111111 0.1473 17 H -0.9847 0.5384 -1.1915 H 1 UNL111111111 0.1558 18 H -2.3542 -1.3062 -0.1113 H 1 UNL111111111 0.1333 19 H -2.1579 -0.5400 1.4679 H 1 UNL111111111 0.1310 20 H -3.5373 0.7695 -0.9702 H 1 UNL111111111 0.1454 21 H -4.3621 0.0946 0.4398 H 1 UNL111111111 0.1393 22 H -3.3474 1.5312 0.6127 H 1 UNL111111111 0.1446 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 7 8 1 8 8 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 6 13 1 13 6 14 1 14 6 15 1 15 7 16 1 16 7 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1