@MOLECULE 3-methylbutyl 2-methylpentanoate 35 34 0 0 0 SMALL USER_CHARGES @ATOM 1 C 1.9051 0.5016 -0.0297 C.3 1 UNL11111111111111 -0.0078 2 H 1.8533 1.1419 -0.9473 H 1 UNL11111111111111 0.1749 3 C 1.7883 1.3866 1.2125 C.3 1 UNL11111111111111 -0.8090 4 C 3.2041 -0.3172 -0.0466 C.3 1 UNL11111111111111 -0.4763 5 C 4.4343 0.5741 -0.2506 C.3 1 UNL11111111111111 -0.1020 6 C 5.7018 -0.2754 -0.3455 C.3 1 UNL11111111111111 -0.8326 7 C 0.7331 -0.4540 -0.0323 C.2 1 UNL11111111111111 0.2456 8 O 0.7380 -1.6377 0.1855 O.2 1 UNL11111111111111 -0.3150 9 O -0.4014 0.2257 -0.3278 O.3 1 UNL11111111111111 -0.1852 10 C -1.6245 -0.5237 -0.3318 C.3 1 UNL11111111111111 -0.3746 11 C -2.7096 0.5432 -0.2003 C.3 1 UNL11111111111111 -0.4135 12 C -4.1121 -0.0750 -0.3342 C.3 1 UNL11111111111111 0.2736 13 C -4.4534 -0.9342 0.8885 C.3 1 UNL11111111111111 -0.9318 14 C -5.1502 1.0439 -0.4917 C.3 1 UNL11111111111111 -1.0460 15 H 1.8457 0.7989 2.1370 H 1 UNL11111111111111 0.2849 16 H 2.5937 2.1298 1.2467 H 1 UNL11111111111111 0.2197 17 H 0.8365 1.9348 1.2241 H 1 UNL11111111111111 0.2420 18 H 3.2998 -0.8963 0.8929 H 1 UNL11111111111111 0.2398 19 H 3.1545 -1.0813 -0.8488 H 1 UNL11111111111111 0.2016 20 H 4.3182 1.1835 -1.1666 H 1 UNL11111111111111 0.1143 21 H 4.5275 1.2941 0.5847 H 1 UNL11111111111111 0.1475 22 H 5.8506 -0.8769 0.5587 H 1 UNL11111111111111 0.2584 23 H 5.6601 -0.9658 -1.1957 H 1 UNL11111111111111 0.2468 24 H 6.5912 0.3508 -0.4739 H 1 UNL11111111111111 0.2200 25 H -1.6679 -1.0726 -1.2876 H 1 UNL11111111111111 0.1845 26 H -1.6259 -1.2426 0.5064 H 1 UNL11111111111111 0.2492 27 H -2.6083 1.0713 0.7666 H 1 UNL11111111111111 0.2160 28 H -2.5572 1.3212 -0.9746 H 1 UNL11111111111111 0.1879 29 H -4.1401 -0.7186 -1.2471 H 1 UNL11111111111111 0.1357 30 H -5.4541 -1.3714 0.7991 H 1 UNL11111111111111 0.2660 31 H -3.7462 -1.7613 1.0126 H 1 UNL11111111111111 0.2561 32 H -4.4349 -0.3443 1.8114 H 1 UNL11111111111111 0.2846 33 H -4.9571 1.6471 -1.3851 H 1 UNL11111111111111 0.2532 34 H -6.1623 0.6350 -0.5847 H 1 UNL11111111111111 0.2962 35 H -5.1472 1.7179 0.3718 H 1 UNL11111111111111 0.2955 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 1 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 3 15 1 15 3 16 1 16 3 17 1 17 4 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 6 23 1 23 6 24 1 24 10 25 1 25 10 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 13 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1