@MOLECULE 1,1-dimethylbutyl butanoate 32 31 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.4937 -1.4386 -0.1436 C.3 1 UNL111111111111 -0.8164 2 C 3.5068 -0.3015 0.1083 C.3 1 UNL111111111111 -0.0746 3 C 2.0670 -0.7670 -0.1274 C.3 1 UNL111111111111 -0.4820 4 C 1.1159 0.3811 0.0628 C.2 1 UNL111111111111 0.4459 5 O 1.3894 1.5062 0.3927 O.2 1 UNL111111111111 -0.4149 6 O -0.1361 -0.0483 -0.2011 O.3 1 UNL111111111111 -0.3781 7 C -1.2627 0.8462 -0.1245 C.3 1 UNL111111111111 0.6880 8 C -1.3889 1.3943 1.2921 C.3 1 UNL111111111111 -1.0271 9 C -1.0881 1.9593 -1.1573 C.3 1 UNL111111111111 -1.1737 10 C -2.4298 -0.0802 -0.5254 C.3 1 UNL111111111111 -0.5511 11 C -2.6325 -1.2380 0.4579 C.3 1 UNL111111111111 -0.0585 12 C -3.7051 -2.2006 -0.0525 C.3 1 UNL111111111111 -0.8886 13 H 5.5259 -1.1086 0.0233 H 1 UNL111111111111 0.2327 14 H 4.3107 -2.2880 0.5239 H 1 UNL111111111111 0.2367 15 H 4.4320 -1.8071 -1.1738 H 1 UNL111111111111 0.2308 16 H 3.6155 0.0848 1.1419 H 1 UNL111111111111 0.1237 17 H 3.7382 0.5622 -0.5475 H 1 UNL111111111111 0.1439 18 H 1.9481 -1.1881 -1.1480 H 1 UNL111111111111 0.2416 19 H 1.7999 -1.5952 0.5616 H 1 UNL111111111111 0.2327 20 H -0.6245 2.1595 1.4951 H 1 UNL111111111111 0.3043 21 H -2.3699 1.8512 1.4558 H 1 UNL111111111111 0.2923 22 H -1.2537 0.6054 2.0410 H 1 UNL111111111111 0.2524 23 H -0.8821 1.5525 -2.1533 H 1 UNL111111111111 0.3003 24 H -1.9826 2.5861 -1.2233 H 1 UNL111111111111 0.3102 25 H -0.2453 2.6169 -0.8965 H 1 UNL111111111111 0.3602 26 H -3.3544 0.5194 -0.6074 H 1 UNL111111111111 0.2176 27 H -2.2332 -0.4863 -1.5379 H 1 UNL111111111111 0.2184 28 H -1.6756 -1.7780 0.6016 H 1 UNL111111111111 0.1495 29 H -2.9170 -0.8511 1.4542 H 1 UNL111111111111 0.1359 30 H -4.6679 -1.6961 -0.1859 H 1 UNL111111111111 0.2527 31 H -3.4237 -2.6372 -1.0173 H 1 UNL111111111111 0.2574 32 H -3.8601 -3.0278 0.6488 H 1 UNL111111111111 0.2378 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 1 13 1 13 1 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 3 18 1 18 3 19 1 19 8 20 1 20 8 21 1 21 8 22 1 22 9 23 1 23 9 24 1 24 9 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 12 32 1