@MOLECULE isobutyl cyclohexanecarboxylate 33 33 0 0 0 SMALL USER_CHARGES @ATOM 1 C -1.4311 -1.0789 0.3829 C.3 1 UNL111111111 -0.2614 2 C -2.7426 -1.7493 -0.0425 C.3 1 UNL111111111 -0.2595 3 C -3.9334 -0.8151 0.2100 C.3 1 UNL111111111 -0.2635 4 C -3.7468 0.5136 -0.5356 C.3 1 UNL111111111 -0.2610 5 C -2.4390 1.1915 -0.1119 C.3 1 UNL111111111 -0.2622 6 C -1.2522 0.2518 -0.3675 C.3 1 UNL111111111 -0.1740 7 C 0.0189 0.9073 0.1098 C.2 1 UNL111111111 0.5867 8 O 0.1419 1.9132 0.7594 O.2 1 UNL111111111 -0.5138 9 O 1.0842 0.1782 -0.3043 O.3 1 UNL111111111 -0.4419 10 C 2.3766 0.6515 0.0976 C.3 1 UNL111111111 -0.0279 11 C 3.3458 -0.4295 -0.4027 C.3 1 UNL111111111 -0.0840 12 C 4.7745 0.1173 -0.3424 C.3 1 UNL111111111 -0.4560 13 C 3.2113 -1.6986 0.4419 C.3 1 UNL111111111 -0.4472 14 H -1.4320 -0.9046 1.4758 H 1 UNL111111111 0.1459 15 H -0.5733 -1.7478 0.1767 H 1 UNL111111111 0.1456 16 H -2.6979 -2.0249 -1.1127 H 1 UNL111111111 0.1370 17 H -2.8778 -2.6976 0.5097 H 1 UNL111111111 0.1328 18 H -4.8724 -1.3017 -0.1092 H 1 UNL111111111 0.1286 19 H -4.0406 -0.6260 1.2947 H 1 UNL111111111 0.1386 20 H -3.7487 0.3384 -1.6276 H 1 UNL111111111 0.1356 21 H -4.6017 1.1849 -0.3332 H 1 UNL111111111 0.1337 22 H -2.2999 2.1440 -0.6574 H 1 UNL111111111 0.1440 23 H -2.4786 1.4698 0.9604 H 1 UNL111111111 0.1561 24 H -1.1681 0.0444 -1.4642 H 1 UNL111111111 0.1690 25 H 2.5455 1.6315 -0.3801 H 1 UNL111111111 0.1334 26 H 2.3926 0.7716 1.1937 H 1 UNL111111111 0.1383 27 H 3.0865 -0.6734 -1.4635 H 1 UNL111111111 0.1470 28 H 5.0526 0.4141 0.6751 H 1 UNL111111111 0.1481 29 H 5.4988 -0.6380 -0.6689 H 1 UNL111111111 0.1485 30 H 4.9004 0.9909 -0.9914 H 1 UNL111111111 0.1453 31 H 3.4884 -1.5233 1.4868 H 1 UNL111111111 0.1442 32 H 2.1776 -2.0670 0.4310 H 1 UNL111111111 0.1524 33 H 3.8515 -2.5007 0.0605 H 1 UNL111111111 0.1413 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 1 14 1 15 1 15 1 16 2 16 1 17 2 17 1 18 3 18 1 19 3 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 6 24 1 25 10 25 1 26 10 26 1 27 11 27 1 28 12 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 13 32 1 33 13 33 1