@MOLECULE isoamyl isobutyrate 29 28 0 0 0 SMALL USER_CHARGES @ATOM 1 C 2.7846 0.5873 -0.1991 C.3 1 UNL111111111 -0.1364 2 C 2.8595 1.3192 1.1425 C.3 1 UNL111111111 -0.4406 3 C 4.0700 -0.1809 -0.4965 C.3 1 UNL111111111 -0.4413 4 C 1.6336 -0.3909 -0.1207 C.2 1 UNL111111111 0.5963 5 O 1.6607 -1.5542 0.1844 O.2 1 UNL111111111 -0.5134 6 O 0.4848 0.2514 -0.4444 O.3 1 UNL111111111 -0.4491 7 C -0.7313 -0.5042 -0.3759 C.3 1 UNL111111111 -0.0124 8 C -1.8140 0.5507 -0.1566 C.3 1 UNL111111111 -0.3170 9 C -3.2184 -0.0681 -0.2616 C.3 1 UNL111111111 -0.0538 10 C -3.4986 -1.0033 0.9201 C.3 1 UNL111111111 -0.4557 11 C -4.2665 1.0516 -0.3002 C.3 1 UNL111111111 -0.4555 12 H 2.5889 1.3288 -1.0157 H 1 UNL111111111 0.1659 13 H 3.0598 0.6275 1.9710 H 1 UNL111111111 0.1571 14 H 3.6608 2.0672 1.1395 H 1 UNL111111111 0.1532 15 H 1.9208 1.8431 1.3659 H 1 UNL111111111 0.1556 16 H 4.2505 -0.9659 0.2526 H 1 UNL111111111 0.1658 17 H 4.0263 -0.6800 -1.4724 H 1 UNL111111111 0.1520 18 H 4.9407 0.4839 -0.4988 H 1 UNL111111111 0.1502 19 H -0.8309 -1.0346 -1.3379 H 1 UNL111111111 0.1306 20 H -0.6778 -1.2388 0.4473 H 1 UNL111111111 0.1434 21 H -1.6763 1.0380 0.8267 H 1 UNL111111111 0.1516 22 H -1.6952 1.3609 -0.9035 H 1 UNL111111111 0.1543 23 H -3.2875 -0.6535 -1.2109 H 1 UNL111111111 0.1308 24 H -4.5096 -1.4215 0.8624 H 1 UNL111111111 0.1441 25 H -2.7988 -1.8454 0.9453 H 1 UNL111111111 0.1453 26 H -3.4157 -0.4769 1.8772 H 1 UNL111111111 0.1466 27 H -4.1235 1.7051 -1.1673 H 1 UNL111111111 0.1424 28 H -5.2809 0.6428 -0.3616 H 1 UNL111111111 0.1442 29 H -4.2191 1.6771 0.5978 H 1 UNL111111111 0.1457 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 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 7 19 1 19 7 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 11 29 1