@MOLECULE butyl acetate 20 19 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.1058 -1.0442 0.0013 C.3 1 UNL11111111 -0.5122 2 C -2.1030 0.0580 0.0006 C.2 1 UNL11111111 0.6269 3 O -2.3109 1.2440 0.0020 O.2 1 UNL11111111 -0.5155 4 O -0.8501 -0.4600 -0.0023 O.3 1 UNL11111111 -0.4386 5 C 0.2299 0.4857 -0.0037 C.3 1 UNL11111111 -0.0143 6 C 1.4825 -0.3876 -0.0002 C.3 1 UNL11111111 -0.3004 7 C 2.7371 0.4922 0.0003 C.3 1 UNL11111111 -0.2449 8 H 1.4754 -1.0576 0.8813 H 1 UNL11111111 0.1529 9 H 1.4778 -1.0606 -0.8795 H 1 UNL11111111 0.1529 10 H 0.1444 1.1141 -0.9069 H 1 UNL11111111 0.1353 11 H 0.1431 1.1200 0.8953 H 1 UNL11111111 0.1355 12 H -2.6404 -2.0419 0.0032 H 1 UNL11111111 0.1840 13 H -3.7566 -0.9730 0.8873 H 1 UNL11111111 0.1855 14 H -3.7547 -0.9757 -0.8864 H 1 UNL11111111 0.1855 15 C 4.0001 -0.3686 0.0020 C.3 1 UNL11111111 -0.4371 16 H 2.7368 1.1582 -0.8843 H 1 UNL11111111 0.1374 17 H 2.7355 1.1594 0.8839 H 1 UNL11111111 0.1374 18 H 4.9036 0.2515 0.0031 H 1 UNL11111111 0.1421 19 H 4.0447 -1.0152 0.8857 H 1 UNL11111111 0.1438 20 H 4.0472 -1.0149 -0.8818 H 1 UNL11111111 0.1438 @BOND 1 10 5 1 2 14 1 1 3 16 7 1 4 20 15 1 5 9 6 1 6 5 4 1 7 5 6 1 8 5 11 1 9 4 2 1 10 6 7 1 11 6 8 1 12 7 15 1 13 7 17 1 14 2 1 1 15 2 3 2 16 1 12 1 17 1 13 1 18 15 18 1 19 15 19 1