@MOLECULE 5-methyl-4-octanone 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.3901 0.0234 -0.6242 C.3 1 UNL11111111 -0.4427 2 C 3.1195 -0.4598 0.0714 C.3 1 UNL11111111 -0.2277 3 C 1.8832 0.2477 -0.4926 C.3 1 UNL11111111 -0.3884 4 C 0.6291 -0.1911 0.2209 C.2 1 UNL11111111 0.4621 5 O 0.6300 -1.0799 1.0332 O.2 1 UNL11111111 -0.4547 6 C -0.6449 0.5592 -0.1432 C.3 1 UNL11111111 -0.2031 7 H -0.6051 0.8698 -1.2141 H 1 UNL11111111 0.1489 8 C -0.7162 1.8035 0.7454 C.3 1 UNL11111111 -0.4368 9 C -1.8553 -0.3633 0.0665 C.3 1 UNL11111111 -0.2662 10 C -3.1299 0.2235 -0.5511 C.3 1 UNL11111111 -0.2502 11 C -4.3052 -0.7388 -0.3773 C.3 1 UNL11111111 -0.4396 12 H 4.5401 1.1000 -0.4876 H 1 UNL11111111 0.1407 13 H 5.2760 -0.4834 -0.2239 H 1 UNL11111111 0.1442 14 H 4.3606 -0.1734 -1.7016 H 1 UNL11111111 0.1414 15 H 3.0089 -1.5573 -0.0397 H 1 UNL11111111 0.1496 16 H 3.1866 -0.2879 1.1642 H 1 UNL11111111 0.1470 17 H 2.0001 1.3466 -0.4119 H 1 UNL11111111 0.1629 18 H 1.7847 0.0366 -1.5765 H 1 UNL11111111 0.1646 19 H -0.7465 1.5329 1.8093 H 1 UNL11111111 0.1580 20 H 0.1437 2.4647 0.5941 H 1 UNL11111111 0.1420 21 H -1.6209 2.3869 0.5352 H 1 UNL11111111 0.1523 22 H -1.6472 -1.3588 -0.3736 H 1 UNL11111111 0.1464 23 H -2.0007 -0.5549 1.1481 H 1 UNL11111111 0.1559 24 H -3.3686 1.1965 -0.0819 H 1 UNL11111111 0.1332 25 H -2.9712 0.4345 -1.6253 H 1 UNL11111111 0.1310 26 H -4.5033 -0.9411 0.6815 H 1 UNL11111111 0.1453 27 H -5.2230 -0.3283 -0.8118 H 1 UNL11111111 0.1392 28 H -4.1115 -1.7009 -0.8651 H 1 UNL11111111 0.1445 @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 6 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 1 13 1 13 1 14 1 14 2 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 8 19 1 19 8 20 1 20 8 21 1 21 9 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 11 28 1