@MOLECULE 3-methylbutanoyl 3,3-dimethylhexanoate 40 39 0 0 0 SMALL USER_CHARGES @ATOM 1 C 4.6502 0.2109 -0.0113 C.3 1 UNL11111111 -0.0406 2 C 4.5146 -0.7723 -1.1771 C.3 1 UNL11111111 -0.4608 3 C 5.8141 1.1760 -0.2556 C.3 1 UNL11111111 -0.4561 4 C 3.3479 1.0165 0.1687 C.3 1 UNL11111111 -0.3707 5 C 2.2497 0.1140 0.6342 C.2 1 UNL11111111 0.6494 6 O 2.2911 -0.7894 1.4148 O.2 1 UNL11111111 -0.4416 7 O 1.0607 0.5372 0.0801 O.3 1 UNL11111111 -0.5718 8 C -0.0274 -0.3057 -0.0735 C.2 1 UNL11111111 0.6579 9 O 0.1246 -1.4861 -0.1674 O.2 1 UNL11111111 -0.4414 10 C -1.2453 0.5524 -0.1835 C.3 1 UNL11111111 -0.3854 11 C -2.5777 -0.2404 -0.0974 C.3 1 UNL11111111 0.1335 12 C -2.6954 -1.1820 -1.3001 C.3 1 UNL11111111 -0.4734 13 C -2.6146 -1.0417 1.2077 C.3 1 UNL11111111 -0.4741 14 C -3.7122 0.8153 -0.1224 C.3 1 UNL11111111 -0.3000 15 C -5.1186 0.2112 -0.0192 C.3 1 UNL11111111 -0.2431 16 C -6.1802 1.3110 -0.0716 C.3 1 UNL11111111 -0.4451 17 H 4.8470 -0.3674 0.9277 H 1 UNL11111111 0.1514 18 H 4.2896 -0.2620 -2.1193 H 1 UNL11111111 0.1454 19 H 5.4387 -1.3429 -1.3240 H 1 UNL11111111 0.1495 20 H 3.7137 -1.5015 -0.9949 H 1 UNL11111111 0.1583 21 H 5.6560 1.7829 -1.1533 H 1 UNL11111111 0.1456 22 H 5.9574 1.8597 0.5879 H 1 UNL11111111 0.1430 23 H 6.7546 0.6293 -0.3941 H 1 UNL11111111 0.1494 24 H 3.4912 1.8268 0.9150 H 1 UNL11111111 0.1767 25 H 3.0738 1.5298 -0.7768 H 1 UNL11111111 0.1808 26 H -1.2193 1.3301 0.6117 H 1 UNL11111111 0.1814 27 H -1.2015 1.1153 -1.1416 H 1 UNL11111111 0.1807 28 H -1.8585 -1.8942 -1.3350 H 1 UNL11111111 0.1706 29 H -3.6120 -1.7802 -1.2521 H 1 UNL11111111 0.1494 30 H -2.7073 -0.6354 -2.2474 H 1 UNL11111111 0.1420 31 H -2.5206 -0.3960 2.0859 H 1 UNL11111111 0.1452 32 H -3.5503 -1.6027 1.3079 H 1 UNL11111111 0.1506 33 H -1.8032 -1.7823 1.2488 H 1 UNL11111111 0.1692 34 H -3.5668 1.5312 0.7088 H 1 UNL11111111 0.1378 35 H -3.6402 1.4096 -1.0529 H 1 UNL11111111 0.1368 36 H -5.2875 -0.5135 -0.8377 H 1 UNL11111111 0.1364 37 H -5.2213 -0.3616 0.9220 H 1 UNL11111111 0.1372 38 H -6.0519 2.0320 0.7431 H 1 UNL11111111 0.1423 39 H -6.1366 1.8664 -1.0147 H 1 UNL11111111 0.1417 40 H -7.1889 0.8924 0.0165 H 1 UNL11111111 0.1418 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 1 11 11 12 1 12 11 13 1 13 11 14 1 14 14 15 1 15 15 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 10 26 1 26 10 27 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 13 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 16 40 1