@MOLECULE 2-methyl-6-heptanone 25 24 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.8305 -0.6121 -0.3070 C.3 1 UNL111111111 -0.5579 2 C 2.5358 0.0737 0.0273 C.2 1 UNL111111111 0.4993 3 O 2.5177 1.2052 0.4408 O.2 1 UNL111111111 -0.4593 4 C 1.2767 -0.7310 -0.1766 C.3 1 UNL111111111 -0.3871 5 C 0.0380 0.0773 0.2231 C.3 1 UNL111111111 -0.2510 6 C -1.2473 -0.6946 -0.0900 C.3 1 UNL111111111 -0.2920 7 C -2.5029 0.1077 0.3059 C.3 1 UNL111111111 -0.0567 8 C -2.6993 1.3174 -0.6151 C.3 1 UNL111111111 -0.4539 9 C -3.7354 -0.8046 0.2344 C.3 1 UNL111111111 -0.4591 10 H 4.2254 -1.1375 0.5742 H 1 UNL111111111 0.1775 11 H 3.7346 -1.3421 -1.1167 H 1 UNL111111111 0.1649 12 H 4.5966 0.1210 -0.6032 H 1 UNL111111111 0.1815 13 H 1.2029 -1.0451 -1.2370 H 1 UNL111111111 0.1641 14 H 1.3309 -1.6687 0.4108 H 1 UNL111111111 0.1635 15 H 0.0850 0.3332 1.2994 H 1 UNL111111111 0.1485 16 H 0.0428 1.0527 -0.3045 H 1 UNL111111111 0.1548 17 H -1.2905 -0.9461 -1.1654 H 1 UNL111111111 0.1370 18 H -1.2431 -1.6620 0.4465 H 1 UNL111111111 0.1345 19 H -2.3850 0.4699 1.3556 H 1 UNL111111111 0.1314 20 H -2.7508 1.0169 -1.6666 H 1 UNL111111111 0.1430 21 H -3.6269 1.8491 -0.3782 H 1 UNL111111111 0.1422 22 H -1.8771 2.0352 -0.5160 H 1 UNL111111111 0.1468 23 H -3.6374 -1.6643 0.9049 H 1 UNL111111111 0.1403 24 H -4.6443 -0.2656 0.5228 H 1 UNL111111111 0.1441 25 H -3.8898 -1.1885 -0.7795 H 1 UNL111111111 0.1436 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 4 13 1 13 4 14 1 14 5 15 1 15 5 16 1 16 6 17 1 17 6 18 1 18 7 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