@MOLECULE neopentyl methyl ketone 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7464 -0.7853 -0.0007 C.3 1 UNL111111111 -0.5609 2 C 1.4514 -0.0147 -0.0002 C.2 1 UNL111111111 0.5095 3 O 1.4563 1.1895 -0.0003 O.2 1 UNL111111111 -0.4631 4 C 0.2059 -0.8610 0.0040 C.3 1 UNL111111111 -0.4185 5 C -1.1276 -0.0773 0.0000 C.3 1 UNL111111111 0.1587 6 C -1.2353 0.7934 -1.2581 C.3 1 UNL111111111 -0.4725 7 C -2.2754 -1.1066 -0.0001 C.3 1 UNL111111111 -0.4747 8 C -1.2379 0.7978 1.2550 C.3 1 UNL111111111 -0.4727 9 H 3.6097 -0.1032 -0.0331 H 1 UNL111111111 0.1811 10 H 2.8488 -1.3986 0.9024 H 1 UNL111111111 0.1708 11 H 2.8216 -1.4503 -0.8687 H 1 UNL111111111 0.1700 12 H 0.2286 -1.5389 -0.8738 H 1 UNL111111111 0.1654 13 H 0.2296 -1.5265 0.8913 H 1 UNL111111111 0.1655 14 H -1.1364 0.2027 -2.1727 H 1 UNL111111111 0.1389 15 H -2.1976 1.3141 -1.2993 H 1 UNL111111111 0.1456 16 H -0.4514 1.5638 -1.2739 H 1 UNL111111111 0.1698 17 H -2.2347 -1.7539 0.8807 H 1 UNL111111111 0.1417 18 H -3.2496 -0.6058 0.0076 H 1 UNL111111111 0.1492 19 H -2.2446 -1.7443 -0.8886 H 1 UNL111111111 0.1418 20 H -0.4531 1.5676 1.2694 H 1 UNL111111111 0.1699 21 H -2.1994 1.3200 1.2915 H 1 UNL111111111 0.1456 22 H -1.1418 0.2114 2.1723 H 1 UNL111111111 0.1388 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 1 7 5 8 1 8 1 9 1 9 1 10 1 10 1 11 1 11 4 12 1 12 4 13 1 13 6 14 1 14 6 15 1 15 6 16 1 16 7 17 1 17 7 18 1 18 7 19 1 19 8 20 1 20 8 21 1 21 8 22 1