@MOLECULE 4-methylpentanoyl 5-methylhexanoate 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.3255 -0.7530 0.4440 C.3 1 UNL1111111 0.2686 2 C 5.5500 -1.7161 -0.7273 C.3 1 UNL1111111 -0.9781 3 C 6.6231 0.0059 0.7502 C.3 1 UNL1111111 -1.0224 4 C 4.2069 0.2560 0.1251 C.3 1 UNL1111111 -0.5063 5 C 2.8279 -0.4083 0.1438 C.3 1 UNL1111111 -0.4201 6 C 1.7657 0.6172 -0.1155 C.2 1 UNL1111111 0.4915 7 O 1.8800 1.7777 -0.3631 O.2 1 UNL1111111 -0.3468 8 O 0.5469 -0.0192 -0.0089 O.3 1 UNL1111111 -0.4382 9 C -0.6735 0.5877 -0.2185 C.2 1 UNL1111111 0.4556 10 O -0.7921 1.7226 -0.5636 O.2 1 UNL1111111 -0.3566 11 C -1.7322 -0.4375 0.0576 C.3 1 UNL1111111 -0.4323 12 C -3.1175 0.1541 -0.2181 C.3 1 UNL1111111 -0.1286 13 C -4.2116 -0.8746 0.0862 C.3 1 UNL1111111 -0.7687 14 C -5.6177 -0.2851 -0.1422 C.3 1 UNL1111111 0.3984 15 C -6.6492 -1.4190 -0.2115 C.3 1 UNL1111111 -1.0136 16 C -5.9935 0.6894 0.9800 C.3 1 UNL1111111 -1.0228 17 H 5.0371 -1.3432 1.3469 H 1 UNL1111111 0.1505 18 H 5.8138 -1.1774 -1.6444 H 1 UNL1111111 0.2839 19 H 6.3662 -2.4150 -0.5138 H 1 UNL1111111 0.2816 20 H 4.6573 -2.3125 -0.9393 H 1 UNL1111111 0.2576 21 H 6.9350 0.6270 -0.0967 H 1 UNL1111111 0.2817 22 H 6.5084 0.6637 1.6186 H 1 UNL1111111 0.2742 23 H 7.4449 -0.6841 0.9693 H 1 UNL1111111 0.2971 24 H 4.2309 1.0891 0.8570 H 1 UNL1111111 0.2192 25 H 4.3906 0.7321 -0.8585 H 1 UNL1111111 0.2171 26 H 2.7645 -1.2156 -0.6172 H 1 UNL1111111 0.2396 27 H 2.6421 -0.9121 1.1165 H 1 UNL1111111 0.2403 28 H -1.5558 -1.3426 -0.5620 H 1 UNL1111111 0.2251 29 H -1.6532 -0.7867 1.1097 H 1 UNL1111111 0.2444 30 H -3.2673 1.0695 0.3896 H 1 UNL1111111 0.1526 31 H -3.1873 0.4900 -1.2722 H 1 UNL1111111 0.1345 32 H -4.0751 -1.7657 -0.5552 H 1 UNL1111111 0.2564 33 H -4.1233 -1.2355 1.1273 H 1 UNL1111111 0.2802 34 H -5.6259 0.2639 -1.1150 H 1 UNL1111111 0.0933 35 H -6.6550 -2.0135 0.7080 H 1 UNL1111111 0.3058 36 H -7.6616 -1.0245 -0.3523 H 1 UNL1111111 0.2730 37 H -6.4440 -2.0983 -1.0452 H 1 UNL1111111 0.2627 38 H -6.0048 0.1939 1.9564 H 1 UNL1111111 0.3159 39 H -5.2868 1.5245 1.0413 H 1 UNL1111111 0.2678 40 H -6.9891 1.1160 0.8167 H 1 UNL1111111 0.2662 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 8 9 1 9 9 10 2 10 9 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 14 16 1 16 1 17 1 17 2 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 3 23 1 23 4 24 1 24 4 25 1 25 5 26 1 26 5 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1