@MOLECULE propanoyl 5-methylhexanoate 31 30 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.4958 0.6029 -0.2515 C.3 1 UNL11111111 -0.7276 2 C 4.0537 1.0920 -0.2172 C.3 1 UNL11111111 -0.3267 3 C 3.1222 -0.0710 -0.0370 C.2 1 UNL11111111 0.4956 4 O 3.3666 -1.2344 0.0475 O.2 1 UNL11111111 -0.2940 5 O 1.8402 0.4365 -0.0034 O.3 1 UNL11111111 -0.4874 6 C 0.7059 -0.3161 0.2171 C.2 1 UNL11111111 0.4598 7 O 0.7324 -1.4740 0.4998 O.2 1 UNL11111111 -0.3443 8 C -0.4706 0.5982 0.0531 C.3 1 UNL11111111 -0.3985 9 C -1.7734 -0.1907 0.2117 C.3 1 UNL11111111 -0.2347 10 C -2.9832 0.7264 0.0049 C.3 1 UNL11111111 -0.6929 11 C -4.3090 -0.0372 0.1928 C.3 1 UNL11111111 0.3686 12 C -5.4660 0.9637 0.3095 C.3 1 UNL11111111 -1.0631 13 C -4.5671 -0.9925 -0.9778 C.3 1 UNL11111111 -1.0416 14 H 5.7702 0.0877 0.6797 H 1 UNL11111111 0.2088 15 H 5.6608 -0.1149 -1.0675 H 1 UNL11111111 0.2509 16 H 6.1970 1.4333 -0.3918 H 1 UNL11111111 0.2289 17 H 3.9001 1.8284 0.6011 H 1 UNL11111111 0.2026 18 H 3.7958 1.6383 -1.1505 H 1 UNL11111111 0.2238 19 H -0.4118 1.4231 0.7953 H 1 UNL11111111 0.2074 20 H -0.4282 1.0969 -0.9390 H 1 UNL11111111 0.2362 21 H -1.7987 -1.0316 -0.5107 H 1 UNL11111111 0.2331 22 H -1.8148 -0.6651 1.2126 H 1 UNL11111111 0.1407 23 H -2.9396 1.5710 0.7185 H 1 UNL11111111 0.2522 24 H -2.9536 1.1806 -1.0024 H 1 UNL11111111 0.2401 25 H -4.2537 -0.6305 1.1378 H 1 UNL11111111 0.1353 26 H -5.5405 1.5973 -0.5804 H 1 UNL11111111 0.3060 27 H -6.4254 0.4475 0.4246 H 1 UNL11111111 0.2903 28 H -5.3430 1.6208 1.1765 H 1 UNL11111111 0.2730 29 H -3.7792 -1.7494 -1.0613 H 1 UNL11111111 0.2606 30 H -5.5171 -1.5236 -0.8532 H 1 UNL11111111 0.2852 31 H -4.6134 -0.4568 -1.9317 H 1 UNL11111111 0.3115 @BOND 1 1 2 1 2 2 3 1 3 3 4 2 4 3 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 1 14 1 14 1 15 1 15 1 16 1 16 2 17 1 17 2 18 1 18 8 19 1 19 8 20 1 20 9 21 1 21 9 22 1 22 10 23 1 23 10 24 1 24 11 25 1 25 12 26 1 26 12 27 1 27 12 28 1 28 13 29 1 29 13 30 1 30 13 31 1