@MOLECULE cycloheptanone 20 20 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.5451 0.0168 -0.0364 O.2 1 UNL1 -0.4838 2 C 1.8846 -0.7460 -0.1892 C.3 1 UNL1 -0.2680 3 C 1.9001 0.7504 0.1411 C.3 1 UNL1 -0.2685 4 C 0.6919 -1.4823 0.4339 C.3 1 UNL1 -0.2479 5 C 0.6769 1.4923 -0.4111 C.3 1 UNL1 -0.2468 6 C -0.6021 -1.2692 -0.3533 C.3 1 UNL1 -0.3779 7 C -0.5861 1.2394 0.4144 C.3 1 UNL1 -0.3772 8 C -1.3371 -0.0022 0.0043 C.2 1 UNL1 0.4901 9 H 2.8264 -1.2052 0.1715 H 1 UNL1 0.1325 10 H 1.8893 -0.8905 -1.2862 H 1 UNL1 0.1382 11 H 2.8214 1.2034 -0.2756 H 1 UNL1 0.1328 12 H 1.9715 0.8962 1.2356 H 1 UNL1 0.1379 13 H 0.5589 -1.1722 1.4875 H 1 UNL1 0.1422 14 H 0.9160 -2.5676 0.4739 H 1 UNL1 0.1366 15 H 0.5082 1.2137 -1.4688 H 1 UNL1 0.1425 16 H 0.8882 2.5804 -0.4245 H 1 UNL1 0.1369 17 H -1.2866 -2.1324 -0.1991 H 1 UNL1 0.1707 18 H -0.4003 -1.2620 -1.4452 H 1 UNL1 0.1705 19 H -1.2710 2.1126 0.3365 H 1 UNL1 0.1702 20 H -0.3410 1.1659 1.4943 H 1 UNL1 0.1691 @BOND 1 15 5 1 2 18 6 1 3 10 2 1 4 16 5 1 5 5 3 1 6 5 7 1 7 6 17 1 8 6 8 1 9 6 4 1 10 11 3 1 11 2 3 1 12 2 9 1 13 2 4 1 14 1 8 2 15 8 7 1 16 3 12 1 17 19 7 1 18 7 20 1 19 4 14 1 20 4 13 1