@MOLECULE 4,7,7-trimethyloctan-4-one 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.0429 0.1164 -1.5305 C.3 1 UNL111 -0.4662 2 C -2.7893 0.1987 -0.0169 C.3 1 UNL111 0.1293 3 C -2.8490 1.6643 0.4395 C.3 1 UNL111 -0.4657 4 C -3.8867 -0.5973 0.7152 C.3 1 UNL111 -0.4691 5 C -1.4239 -0.4334 0.3404 C.3 1 UNL111 -0.2980 6 C -0.2361 0.3229 -0.2539 C.3 1 UNL111 -0.2709 7 C 1.1224 -0.4143 0.0171 C.2 1 UNL111 0.2050 8 O 1.1186 -0.6392 1.3498 O.2 1 UNL111 -0.2296 9 C 1.1985 -1.7325 -0.7661 C.3 1 UNL111 -0.4875 10 C 2.2886 0.5378 -0.3531 C.3 1 UNL111 -0.3159 11 C 3.6222 0.0177 0.1941 C.3 1 UNL111 -0.2430 12 C 4.7620 0.9725 -0.1608 C.3 1 UNL111 -0.4404 13 H -2.3179 0.7092 -2.0963 H 1 UNL111 0.1420 14 H -2.9795 -0.9158 -1.8894 H 1 UNL111 0.1440 15 H -4.0392 0.4935 -1.7845 H 1 UNL111 0.1441 16 H -3.8587 2.0732 0.3281 H 1 UNL111 0.1439 17 H -2.5668 1.7641 1.4931 H 1 UNL111 0.1476 18 H -2.1770 2.2986 -0.1466 H 1 UNL111 0.1427 19 H -3.8737 -1.6535 0.4288 H 1 UNL111 0.1438 20 H -3.7595 -0.5456 1.8016 H 1 UNL111 0.1464 21 H -4.8824 -0.2065 0.4829 H 1 UNL111 0.1443 22 H -1.3177 -0.4793 1.4430 H 1 UNL111 0.1529 23 H -1.4134 -1.4868 0.0009 H 1 UNL111 0.1443 24 H -0.3450 0.4391 -1.3466 H 1 UNL111 0.1492 25 H -0.1817 1.3387 0.1796 H 1 UNL111 0.1500 26 H 2.1556 -2.2363 -0.5919 H 1 UNL111 0.1551 27 H 0.4120 -2.4262 -0.4484 H 1 UNL111 0.1571 28 H 1.0943 -1.5683 -1.8425 H 1 UNL111 0.1493 29 H 2.3381 0.6581 -1.4493 H 1 UNL111 0.1422 30 H 2.0910 1.5437 0.0632 H 1 UNL111 0.1467 31 H 3.5533 -0.1019 1.2941 H 1 UNL111 0.1470 32 H 3.8378 -0.9909 -0.2049 H 1 UNL111 0.1342 33 H 5.7160 0.6176 0.2446 H 1 UNL111 0.1418 34 H 4.8806 1.0703 -1.2454 H 1 UNL111 0.1404 35 H 4.5860 1.9751 0.2449 H 1 UNL111 0.1430 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 9 26 1 26 9 27 1 27 9 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 12 35 1