@MOLECULE isopentyl 3,3-dimethylpentanoate 38 37 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.4041 -0.6921 -0.3178 C.3 1 UNL11111111 -0.4318 2 C 3.9449 -1.1420 -0.3764 C.3 1 UNL11111111 -0.2780 3 C 2.9277 -0.0221 -0.0313 C.3 1 UNL11111111 0.1379 4 C 3.1866 0.5273 1.3752 C.3 1 UNL11111111 -0.4722 5 C 3.0063 1.1072 -1.0641 C.3 1 UNL11111111 -0.4724 6 C 1.5228 -0.6793 -0.0847 C.3 1 UNL11111111 -0.3886 7 C 0.3954 0.2633 0.1987 C.2 1 UNL11111111 0.6246 8 O 0.4076 1.4211 0.5275 O.2 1 UNL11111111 -0.5190 9 O -0.7751 -0.4099 0.0288 O.3 1 UNL11111111 -0.4557 10 C -1.9774 0.3381 0.2576 C.3 1 UNL11111111 -0.0053 11 C -3.0923 -0.6626 -0.0372 C.3 1 UNL11111111 -0.3177 12 C -4.4758 -0.0337 0.2028 C.3 1 UNL11111111 -0.0546 13 C -4.8127 0.9871 -0.8899 C.3 1 UNL11111111 -0.4550 14 C -5.5402 -1.1383 0.2281 C.3 1 UNL11111111 -0.4549 15 H 5.5978 0.1486 -0.9932 H 1 UNL11111111 0.1444 16 H 5.6910 -0.3785 0.6920 H 1 UNL11111111 0.1442 17 H 6.0764 -1.5068 -0.6100 H 1 UNL11111111 0.1366 18 H 3.7260 -1.5318 -1.3893 H 1 UNL11111111 0.1345 19 H 3.8013 -1.9928 0.3170 H 1 UNL11111111 0.1341 20 H 4.1633 1.0184 1.4386 H 1 UNL11111111 0.1489 21 H 2.4373 1.2831 1.6518 H 1 UNL11111111 0.1699 22 H 3.1601 -0.2612 2.1323 H 1 UNL11111111 0.1413 23 H 2.8157 0.7469 -2.0788 H 1 UNL11111111 0.1415 24 H 2.2732 1.8968 -0.8456 H 1 UNL11111111 0.1682 25 H 3.9920 1.5845 -1.0600 H 1 UNL11111111 0.1489 26 H 1.3634 -1.1441 -1.0824 H 1 UNL11111111 0.1786 27 H 1.4742 -1.5212 0.6399 H 1 UNL11111111 0.1781 28 H -1.9787 0.6877 1.3043 H 1 UNL11111111 0.1329 29 H -1.9837 1.2087 -0.4204 H 1 UNL11111111 0.1351 30 H -3.0083 -1.0323 -1.0767 H 1 UNL11111111 0.1542 31 H -2.9606 -1.5583 0.6014 H 1 UNL11111111 0.1529 32 H -4.4746 0.4836 1.1931 H 1 UNL11111111 0.1315 33 H -4.8162 0.5256 -1.8834 H 1 UNL11111111 0.1461 34 H -5.8034 1.4262 -0.7290 H 1 UNL11111111 0.1440 35 H -4.0902 1.8098 -0.9115 H 1 UNL11111111 0.1445 36 H -5.3490 -1.8608 1.0285 H 1 UNL11111111 0.1426 37 H -6.5398 -0.7222 0.3933 H 1 UNL11111111 0.1442 38 H -5.5673 -1.6911 -0.7172 H 1 UNL11111111 0.1456 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 5 1 5 3 6 1 6 6 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 12 14 1 14 1 15 1 15 1 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 4 20 1 20 4 21 1 21 4 22 1 22 5 23 1 23 5 24 1 24 5 25 1 25 6 26 1 26 6 27 1 27 10 28 1 28 10 29 1 29 11 30 1 30 11 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 14 38 1