@MOLECULE butanoyl 3,3-dimethylhexanoate 37 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C 6.1126 -1.1032 0.3448 C.3 1 UNL11111111 -0.4383 2 C 4.9801 -0.1273 0.0375 C.3 1 UNL11111111 -0.2340 3 C 3.6447 -0.8698 -0.0831 C.3 1 UNL11111111 -0.3514 4 C 2.5500 0.1040 -0.3909 C.2 1 UNL11111111 0.6427 5 O 2.6044 1.1439 -0.9753 O.2 1 UNL11111111 -0.4367 6 O 1.3553 -0.4270 0.0436 O.3 1 UNL11111111 -0.5714 7 C 0.2446 0.3551 0.3138 C.2 1 UNL11111111 0.6562 8 O 0.3623 1.5104 0.5892 O.2 1 UNL11111111 -0.4380 9 C -0.9513 -0.5403 0.2858 C.3 1 UNL11111111 -0.3857 10 C -2.2926 0.2251 0.1170 C.3 1 UNL11111111 0.1337 11 C -2.5387 1.1128 1.3410 C.3 1 UNL11111111 -0.4740 12 C -2.2370 1.0789 -1.1539 C.3 1 UNL11111111 -0.4737 13 C -3.3967 -0.8565 0.0026 C.3 1 UNL11111111 -0.2999 14 C -4.8061 -0.2805 -0.1862 C.3 1 UNL11111111 -0.2430 15 C -5.8401 -1.4046 -0.2669 C.3 1 UNL11111111 -0.4451 16 H 5.9447 -1.6360 1.2879 H 1 UNL11111111 0.1438 17 H 6.2257 -1.8547 -0.4447 H 1 UNL11111111 0.1435 18 H 7.0716 -0.5781 0.4342 H 1 UNL11111111 0.1471 19 H 4.9164 0.6466 0.8288 H 1 UNL11111111 0.1483 20 H 5.1923 0.4280 -0.8997 H 1 UNL11111111 0.1553 21 H 3.6909 -1.6357 -0.8872 H 1 UNL11111111 0.1779 22 H 3.4226 -1.4351 0.8470 H 1 UNL11111111 0.1791 23 H -0.8404 -1.2875 -0.5309 H 1 UNL11111111 0.1814 24 H -0.9714 -1.1354 1.2249 H 1 UNL11111111 0.1800 25 H -1.7348 1.8521 1.4702 H 1 UNL11111111 0.1728 26 H -3.4704 1.6805 1.2438 H 1 UNL11111111 0.1493 27 H -2.6024 0.5283 2.2633 H 1 UNL11111111 0.1424 28 H -2.0725 0.4700 -2.0481 H 1 UNL11111111 0.1453 29 H -3.1671 1.6388 -1.3018 H 1 UNL11111111 0.1515 30 H -1.4303 1.8237 -1.1034 H 1 UNL11111111 0.1667 31 H -3.1659 -1.5302 -0.8443 H 1 UNL11111111 0.1377 32 H -3.3831 -1.4904 0.9094 H 1 UNL11111111 0.1370 33 H -5.0580 0.4003 0.6488 H 1 UNL11111111 0.1367 34 H -4.8491 0.3345 -1.1049 H 1 UNL11111111 0.1371 35 H -5.6308 -2.0843 -1.1003 H 1 UNL11111111 0.1422 36 H -5.8558 -2.0026 0.6508 H 1 UNL11111111 0.1418 37 H -6.8493 -1.0043 -0.4152 H 1 UNL11111111 0.1419 @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 2 8 7 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 13 14 1 14 14 15 1 15 1 16 1 16 1 17 1 17 1 18 1 18 2 19 1 19 2 20 1 20 3 21 1 21 3 22 1 22 9 23 1 23 9 24 1 24 11 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 12 30 1 30 13 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 15 35 1 35 15 36 1 36 15 37 1