@MOLECULE 4-methylpentan-2-one 19 18 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.9853 0.8257 0.6215 O.2 1 UNL11111111 -0.4641 2 C 1.1890 -0.1935 -0.2519 C.3 1 UNL11111111 -0.0392 3 C 0.0696 -0.3401 0.7935 C.3 1 UNL11111111 -0.4081 4 C 2.5360 -0.5520 0.3876 C.3 1 UNL11111111 -0.4562 5 C 1.2305 1.2359 -0.8013 C.3 1 UNL11111111 -0.4594 6 C -1.2929 -0.0680 0.2027 C.2 1 UNL11111111 0.5040 7 C -1.7634 -0.9652 -0.9058 C.3 1 UNL11111111 -0.5529 8 H 0.9974 -0.9018 -1.0945 H 1 UNL11111111 0.1283 9 H 0.0873 -1.3538 1.2390 H 1 UNL11111111 0.1619 10 H 0.2512 0.3589 1.6379 H 1 UNL11111111 0.1759 11 H 2.5335 -1.5705 0.7892 H 1 UNL11111111 0.1422 12 H 3.3492 -0.4892 -0.3441 H 1 UNL11111111 0.1461 13 H 2.7849 0.1281 1.2100 H 1 UNL11111111 0.1496 14 H 2.0273 1.3558 -1.5429 H 1 UNL11111111 0.1453 15 H 1.4100 1.9679 -0.0047 H 1 UNL11111111 0.1537 16 H 0.2854 1.5126 -1.2826 H 1 UNL11111111 0.1484 17 H -2.8234 -0.7830 -1.1404 H 1 UNL11111111 0.1806 18 H -1.1943 -0.7879 -1.8282 H 1 UNL11111111 0.1746 19 H -1.6563 -2.0251 -0.6482 H 1 UNL11111111 0.1694 @BOND 1 18 7 1 2 14 5 1 3 16 5 1 4 17 7 1 5 8 2 1 6 7 19 1 7 7 6 1 8 5 2 1 9 5 15 1 10 12 4 1 11 2 4 1 12 2 3 1 13 6 1 2 14 6 3 1 15 4 11 1 16 4 13 1 17 3 9 1 18 3 10 1