@MOLECULE isohexyl 2,2-dimethylpentanoate 41 40 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.1132 -0.3342 0.2195 C.3 1 UNL11111111 -0.4400 2 C 4.8542 0.4907 -0.0528 C.3 1 UNL11111111 -0.2419 3 C 3.6015 -0.3702 0.1402 C.3 1 UNL11111111 -0.2875 4 C 2.2864 0.3897 -0.1238 C.3 1 UNL11111111 0.0324 5 C 2.0968 1.5480 0.8593 C.3 1 UNL11111111 -0.4528 6 C 2.1975 0.8809 -1.5714 C.3 1 UNL11111111 -0.4533 7 C 1.1504 -0.6038 0.0978 C.2 1 UNL11111111 0.5789 8 O 1.2401 -1.7662 0.3990 O.2 1 UNL11111111 -0.5224 9 O -0.0482 -0.0028 -0.0938 O.3 1 UNL11111111 -0.4347 10 C -1.2068 -0.8296 0.0867 C.3 1 UNL11111111 -0.0148 11 C -2.3758 0.1121 -0.1968 C.3 1 UNL11111111 -0.2986 12 C -3.7002 -0.6099 0.0677 C.3 1 UNL11111111 -0.2837 13 C -4.9072 0.2802 -0.2874 C.3 1 UNL11111111 -0.0559 14 C -6.1811 -0.5737 -0.3393 C.3 1 UNL11111111 -0.4579 15 C -5.0804 1.4085 0.7359 C.3 1 UNL11111111 -0.4548 16 H 7.0186 0.2675 0.0869 H 1 UNL11111111 0.1381 17 H 6.1234 -0.7239 1.2439 H 1 UNL11111111 0.1448 18 H 6.1851 -1.1920 -0.4589 H 1 UNL11111111 0.1449 19 H 4.8265 1.3662 0.6226 H 1 UNL11111111 0.1338 20 H 4.8874 0.8974 -1.0810 H 1 UNL11111111 0.1340 21 H 3.6519 -1.2586 -0.5223 H 1 UNL11111111 0.1554 22 H 3.5865 -0.7834 1.1694 H 1 UNL11111111 0.1544 23 H 2.8590 2.3220 0.7125 H 1 UNL11111111 0.1536 24 H 1.1166 2.0269 0.7303 H 1 UNL11111111 0.1618 25 H 2.1661 1.2113 1.9004 H 1 UNL11111111 0.1523 26 H 2.3540 0.0642 -2.2859 H 1 UNL11111111 0.1526 27 H 1.2159 1.3254 -1.7849 H 1 UNL11111111 0.1616 28 H 2.9523 1.6483 -1.7782 H 1 UNL11111111 0.1539 29 H -1.1517 -1.6741 -0.6215 H 1 UNL11111111 0.1354 30 H -1.2052 -1.2162 1.1203 H 1 UNL11111111 0.1355 31 H -2.2892 1.0188 0.4336 H 1 UNL11111111 0.1535 32 H -2.3267 0.4742 -1.2415 H 1 UNL11111111 0.1500 33 H -3.7428 -1.5442 -0.5251 H 1 UNL11111111 0.1399 34 H -3.7630 -0.9222 1.1270 H 1 UNL11111111 0.1421 35 H -4.7388 0.7306 -1.2953 H 1 UNL11111111 0.1294 36 H -6.3751 -1.0625 0.6213 H 1 UNL11111111 0.1453 37 H -7.0580 0.0372 -0.5788 H 1 UNL11111111 0.1427 38 H -6.1089 -1.3561 -1.1020 H 1 UNL11111111 0.1422 39 H -5.2402 1.0139 1.7451 H 1 UNL11111111 0.1452 40 H -4.1987 2.0571 0.7714 H 1 UNL11111111 0.1430 41 H -5.9417 2.0384 0.4889 H 1 UNL11111111 0.1416 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 4 6 1 6 4 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 5 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 6 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1 38 15 39 1 39 15 40 1 40 15 41 1