@MOLECULE 3,6-dimethylheptan-3-one 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.5861 0.0504 -0.3635 C.3 1 UNL111 -0.0587 2 C -3.6673 -0.9093 0.1512 C.3 1 UNL111 -0.4564 3 C -2.9399 1.4897 0.0283 C.3 1 UNL111 -0.4533 4 C -1.2183 -0.3623 0.2133 C.3 1 UNL111 -0.2863 5 C -0.0720 0.3786 -0.4786 C.3 1 UNL111 -0.2857 6 C 1.3223 -0.1665 -0.0266 C.2 1 UNL111 0.2068 7 O 1.2735 -0.2009 1.3251 O.2 1 UNL111 -0.2261 8 C 1.5924 -1.5575 -0.6154 C.3 1 UNL111 -0.4949 9 C 2.4187 0.8557 -0.4444 C.3 1 UNL111 -0.2777 10 C 3.7912 0.4616 0.0909 C.3 1 UNL111 -0.4343 11 H -2.5455 -0.0210 -1.4772 H 1 UNL111 0.1268 12 H -4.6565 -0.6340 -0.2295 H 1 UNL111 0.1426 13 H -3.4698 -1.9401 -0.1616 H 1 UNL111 0.1414 14 H -3.7223 -0.8993 1.2454 H 1 UNL111 0.1472 15 H -2.9633 1.6131 1.1169 H 1 UNL111 0.1474 16 H -2.2126 2.2051 -0.3687 H 1 UNL111 0.1406 17 H -3.9247 1.7748 -0.3561 H 1 UNL111 0.1409 18 H -1.1924 -0.1697 1.3040 H 1 UNL111 0.1527 19 H -1.0855 -1.4558 0.1050 H 1 UNL111 0.1430 20 H -0.1459 0.2808 -1.5757 H 1 UNL111 0.1465 21 H -0.1314 1.4578 -0.2447 H 1 UNL111 0.1489 22 H 2.5073 -1.9885 -0.1916 H 1 UNL111 0.1573 23 H 0.7782 -2.2512 -0.3778 H 1 UNL111 0.1541 24 H 1.7038 -1.5243 -1.7012 H 1 UNL111 0.1479 25 H 2.4389 0.9349 -1.5464 H 1 UNL111 0.1412 26 H 2.1439 1.8569 -0.0584 H 1 UNL111 0.1465 27 H 4.5326 1.2448 -0.1055 H 1 UNL111 0.1420 28 H 3.7645 0.2995 1.1766 H 1 UNL111 0.1552 29 H 4.1603 -0.4616 -0.3701 H 1 UNL111 0.1442 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 6 9 1 9 9 10 1 10 1 11 1 11 2 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 8 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 10 29 1