@MOLECULE (4s)-4-methyl-3-hexanone 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.1178 0.3592 0.5480 C.3 1 UNL111111111 -0.4373 2 C 1.7334 0.7452 0.0320 C.3 1 UNL111111111 -0.2459 3 C 0.7082 -0.3839 0.2265 C.3 1 UNL111111111 -0.2023 4 H 0.7593 -0.7422 1.2812 H 1 UNL111111111 0.1483 5 C 0.9645 -1.5566 -0.7226 C.3 1 UNL111111111 -0.4364 6 C -0.6844 0.1519 -0.0787 C.2 1 UNL111111111 0.4603 7 O -0.8596 1.0153 -0.8992 O.2 1 UNL111111111 -0.4519 8 C -1.8229 -0.4645 0.6985 C.3 1 UNL111111111 -0.3664 9 C -3.1631 0.1213 0.2676 C.3 1 UNL111111111 -0.4154 10 H 3.0859 0.0372 1.5943 H 1 UNL111111111 0.1402 11 H 3.5545 -0.4574 -0.0377 H 1 UNL111111111 0.1424 12 H 3.8096 1.2077 0.4866 H 1 UNL111111111 0.1433 13 H 1.3786 1.6589 0.5489 H 1 UNL111111111 0.1415 14 H 1.7841 1.0238 -1.0399 H 1 UNL111111111 0.1549 15 H 0.9278 -1.2360 -1.7724 H 1 UNL111111111 0.1581 16 H 1.9569 -1.9905 -0.5513 H 1 UNL111111111 0.1529 17 H 0.2285 -2.3569 -0.5928 H 1 UNL111111111 0.1409 18 H -1.8187 -1.5642 0.5586 H 1 UNL111111111 0.1610 19 H -1.6636 -0.2992 1.7831 H 1 UNL111111111 0.1608 20 H -3.1865 1.2101 0.4145 H 1 UNL111111111 0.1566 21 H -3.3466 -0.0491 -0.8017 H 1 UNL111111111 0.1551 22 H -3.9955 -0.3150 0.8285 H 1 UNL111111111 0.1392 @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 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 5 15 1 15 5 16 1 16 5 17 1 17 8 18 1 18 8 19 1 19 9 20 1 20 9 21 1 21 9 22 1