@MOLECULE 2,2-dimethylpentanoyl bromide 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.6425 -0.4935 0.0030 C.3 1 UNL11111111 -0.4404 2 C 3.3994 0.3968 -0.0020 C.3 1 UNL11111111 -0.2419 3 C 2.1306 -0.4627 0.0038 C.3 1 UNL11111111 -0.2905 4 C 0.8206 0.3613 -0.0007 C.3 1 UNL11111111 0.0322 5 C 0.7073 1.2191 1.2598 C.3 1 UNL11111111 -0.4591 6 C 0.7101 1.2135 -1.2653 C.3 1 UNL11111111 -0.4591 7 C -0.3061 -0.6563 -0.0007 C.2 1 UNL11111111 0.4255 8 O -0.2284 -1.8365 -0.0019 O.2 1 UNL11111111 -0.3434 9 BR -2.1542 0.0500 0.0007 Br 1 UNL11111111 -0.2128 10 H 5.5596 0.1061 -0.0105 H 1 UNL11111111 0.1424 11 H 4.6793 -1.1286 0.8956 H 1 UNL11111111 0.1464 12 H 4.6695 -1.1533 -0.8720 H 1 UNL11111111 0.1466 13 H 3.4174 1.0670 0.8782 H 1 UNL11111111 0.1357 14 H 3.4166 1.0560 -0.8905 H 1 UNL11111111 0.1357 15 H 2.1429 -1.1411 -0.8737 H 1 UNL11111111 0.1553 16 H 2.1434 -1.1300 0.8898 H 1 UNL11111111 0.1551 17 H 1.5507 1.9181 1.3366 H 1 UNL11111111 0.1621 18 H -0.2020 1.8340 1.2710 H 1 UNL11111111 0.1659 19 H 0.7093 0.6108 2.1728 H 1 UNL11111111 0.1580 20 H 0.7145 0.6012 -2.1757 H 1 UNL11111111 0.1580 21 H -0.1996 1.8277 -1.2811 H 1 UNL11111111 0.1659 22 H 1.5532 1.9127 -1.3437 H 1 UNL11111111 0.1621 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 7 8 2 8 7 9 1 9 1 10 1 10 1 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 3 15 1 15 3 16 1 16 5 17 1 17 5 18 1 18 5 19 1 19 6 20 1 20 6 21 1 21 6 22 1