@MOLECULE isoamyl acetate 23 22 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.4978 0.8993 0.3026 C.3 1 UNL11111111 -0.5127 2 C -2.4235 -0.0791 -0.0304 C.2 1 UNL11111111 0.6275 3 H -3.4540 1.7822 -0.3539 H 1 UNL11111111 0.1844 4 H -3.4017 1.2649 1.3369 H 1 UNL11111111 0.1847 5 H -4.4930 0.4410 0.1933 H 1 UNL11111111 0.1845 6 O -1.2097 0.5056 0.1193 O.3 1 UNL11111111 -0.4423 7 C -0.0684 -0.3177 -0.1672 C.3 1 UNL11111111 -0.0090 8 C 1.1202 0.6025 0.0993 C.3 1 UNL11111111 -0.3180 9 H -0.1311 -0.6505 -1.2176 H 1 UNL11111111 0.1347 10 H -0.0953 -1.1966 0.4996 H 1 UNL11111111 0.1363 11 C 2.4413 -0.0654 -0.3201 C.3 1 UNL11111111 -0.0532 12 H 1.1500 0.8868 1.1681 H 1 UNL11111111 0.1533 13 H 0.9807 1.5541 -0.4517 H 1 UNL11111111 0.1543 14 C 3.5774 0.9627 -0.2427 C.3 1 UNL11111111 -0.4550 15 O -2.5501 -1.2233 -0.3831 O.2 1 UNL11111111 -0.5147 16 H 3.3858 1.8224 -0.8936 H 1 UNL11111111 0.1428 17 H 4.5316 0.5231 -0.5528 H 1 UNL11111111 0.1444 18 H 3.7069 1.3418 0.7768 H 1 UNL11111111 0.1459 19 C 2.7617 -1.2655 0.5784 C.3 1 UNL11111111 -0.4556 20 H 2.3513 -0.4183 -1.3764 H 1 UNL11111111 0.1318 21 H 2.7735 -0.9837 1.6368 H 1 UNL11111111 0.1466 22 H 3.7454 -1.6861 0.3420 H 1 UNL11111111 0.1448 23 H 2.0274 -2.0690 0.4571 H 1 UNL11111111 0.1445 @BOND 1 20 11 1 2 9 7 1 3 16 14 1 4 17 14 1 5 13 8 1 6 15 2 2 7 3 1 1 8 11 14 1 9 11 8 1 10 11 19 1 11 14 18 1 12 7 8 1 13 7 6 1 14 7 10 1 15 2 6 1 16 2 1 1 17 8 12 1 18 5 1 1 19 1 4 1 20 22 19 1 21 23 19 1 22 19 21 1