@MOLECULE butyl 3-methylbutanoate 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 3.2109 0.0619 0.1226 C.3 1 UNL111111111 -0.0394 2 C 3.3682 -0.7133 -1.1887 C.3 1 UNL111111111 -0.4580 3 C 4.3084 1.1229 0.2529 C.3 1 UNL111111111 -0.4566 4 C 1.8318 0.7441 0.1863 C.3 1 UNL111111111 -0.3697 5 C 0.7413 -0.2718 0.3296 C.2 1 UNL111111111 0.6142 6 O 0.8154 -1.4051 0.7284 O.2 1 UNL111111111 -0.5157 7 O -0.4359 0.2830 -0.0561 O.3 1 UNL111111111 -0.4494 8 C -1.5995 -0.5506 0.0223 C.3 1 UNL111111111 -0.0116 9 C -2.7637 0.4293 -0.1140 C.3 1 UNL111111111 -0.2996 10 C -4.0963 -0.3254 -0.0791 C.3 1 UNL111111111 -0.2464 11 C -5.2702 0.6502 -0.1592 C.3 1 UNL111111111 -0.4371 12 H 3.2936 -0.6586 0.9762 H 1 UNL111111111 0.1510 13 H 3.2870 -0.0599 -2.0627 H 1 UNL111111111 0.1434 14 H 4.3418 -1.2137 -1.2383 H 1 UNL111111111 0.1473 15 H 2.6010 -1.4935 -1.2799 H 1 UNL111111111 0.1559 16 H 4.2535 1.8626 -0.5530 H 1 UNL111111111 0.1456 17 H 4.2409 1.6604 1.2046 H 1 UNL111111111 0.1429 18 H 5.3036 0.6654 0.2074 H 1 UNL111111111 0.1481 19 H 1.7845 1.4461 1.0464 H 1 UNL111111111 0.1766 20 H 1.6648 1.3735 -0.7131 H 1 UNL111111111 0.1797 21 H -1.5446 -1.2765 -0.8064 H 1 UNL111111111 0.1310 22 H -1.6053 -1.0908 0.9855 H 1 UNL111111111 0.1395 23 H -2.7196 1.1817 0.6971 H 1 UNL111111111 0.1524 24 H -2.6660 1.0062 -1.0539 H 1 UNL111111111 0.1528 25 H -4.1482 -1.0481 -0.9160 H 1 UNL111111111 0.1366 26 H -4.1707 -0.9271 0.8475 H 1 UNL111111111 0.1374 27 H -6.2283 0.1185 -0.1586 H 1 UNL111111111 0.1418 28 H -5.2769 1.3407 0.6918 H 1 UNL111111111 0.1437 29 H -5.2301 1.2548 -1.0723 H 1 UNL111111111 0.1436 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 1 12 1 12 2 13 1 13 2 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 4 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1