@MOLECULE 2,2-dimethyl-4-heptanone 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.3638 -0.3850 -0.0002 C.3 1 UNL111111111 -0.4433 2 C 3.0173 0.3357 -0.0028 C.3 1 UNL111111111 -0.2257 3 C 1.8552 -0.6635 0.0019 C.3 1 UNL111111111 -0.3935 4 C 0.5229 0.0555 0.0014 C.2 1 UNL111111111 0.4869 5 O 0.4641 1.2580 0.0007 O.2 1 UNL111111111 -0.4607 6 C -0.6836 -0.8489 0.0022 C.3 1 UNL111111111 -0.4210 7 C -2.0505 -0.1240 0.0000 C.3 1 UNL111111111 0.1619 8 C -2.1948 0.7436 -1.2567 C.3 1 UNL111111111 -0.4723 9 C -3.1560 -1.1992 -0.0038 C.3 1 UNL111111111 -0.4750 10 C -2.1983 0.7418 1.2576 C.3 1 UNL111111111 -0.4725 11 H 5.1935 0.3318 0.0142 H 1 UNL111111111 0.1439 12 H 4.4755 -1.0306 0.8776 H 1 UNL111111111 0.1409 13 H 4.4894 -1.0102 -0.8908 H 1 UNL111111111 0.1408 14 H 2.9370 1.0092 0.8740 H 1 UNL111111111 0.1482 15 H 2.9365 1.0021 -0.8850 H 1 UNL111111111 0.1481 16 H 1.9226 -1.3305 -0.8795 H 1 UNL111111111 0.1622 17 H 1.9253 -1.3246 0.8874 H 1 UNL111111111 0.1623 18 H -0.6305 -1.5203 -0.8790 H 1 UNL111111111 0.1648 19 H -0.6318 -1.5159 0.8869 H 1 UNL111111111 0.1649 20 H -2.0533 0.1614 -2.1710 H 1 UNL111111111 0.1389 21 H -3.1847 1.2084 -1.3067 H 1 UNL111111111 0.1444 22 H -1.4561 1.5576 -1.2628 H 1 UNL111111111 0.1701 23 H -3.0947 -1.8430 0.8782 H 1 UNL111111111 0.1417 24 H -4.1494 -0.7374 -0.0014 H 1 UNL111111111 0.1484 25 H -3.0957 -1.8359 -0.8913 H 1 UNL111111111 0.1418 26 H -1.4540 1.5507 1.2702 H 1 UNL111111111 0.1701 27 H -3.1846 1.2145 1.3007 H 1 UNL111111111 0.1445 28 H -2.0678 0.1581 2.1724 H 1 UNL111111111 0.1389 @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 7 8 1 8 7 9 1 9 7 10 1 10 1 11 1 11 1 12 1 12 1 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 6 18 1 18 6 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 10 28 1