@MOLECULE (2-cyclobutylacetyl) 5-methylhexanoate 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C 5.4932 0.1309 0.0729 C.3 1 UNL11111111 -0.0561 2 C 5.7908 -0.7620 -1.1371 C.3 1 UNL11111111 -0.4548 3 C 6.5836 1.2022 0.2076 C.3 1 UNL11111111 -0.4610 4 C 4.1160 0.8101 -0.0633 C.3 1 UNL11111111 -0.2873 5 C 2.9748 -0.1933 0.1303 C.3 1 UNL11111111 -0.2564 6 C 1.6186 0.5113 0.0380 C.3 1 UNL11111111 -0.3508 7 C 0.5147 -0.4686 0.2998 C.2 1 UNL11111111 0.6343 8 O 0.5805 -1.6249 0.5831 O.2 1 UNL11111111 -0.4233 9 O -0.6757 0.2167 0.1858 O.3 1 UNL11111111 -0.5650 10 C -1.9233 -0.3686 0.2589 C.2 1 UNL11111111 0.6332 11 O -2.0890 -1.5475 0.3089 O.2 1 UNL11111111 -0.4149 12 C -2.9285 0.7431 0.2314 C.3 1 UNL11111111 -0.3636 13 C -4.3351 0.1936 0.3998 C.3 1 UNL11111111 -0.0909 14 C -5.4520 1.2753 0.3118 C.3 1 UNL11111111 -0.2899 15 C -6.0509 0.5581 -0.9267 C.3 1 UNL11111111 -0.2742 16 C -4.9298 -0.5099 -0.8555 C.3 1 UNL11111111 -0.2762 17 H 5.4962 -0.4994 0.9952 H 1 UNL11111111 0.1325 18 H 6.7824 -1.2204 -1.0564 H 1 UNL11111111 0.1423 19 H 5.0623 -1.5753 -1.2265 H 1 UNL11111111 0.1469 20 H 5.7678 -0.1930 -2.0722 H 1 UNL11111111 0.1433 21 H 6.5991 1.8703 -0.6599 H 1 UNL11111111 0.1440 22 H 6.4330 1.8187 1.0996 H 1 UNL11111111 0.1412 23 H 7.5772 0.7474 0.2881 H 1 UNL11111111 0.1452 24 H 4.0307 1.6220 0.6838 H 1 UNL11111111 0.1365 25 H 4.0356 1.2993 -1.0511 H 1 UNL11111111 0.1389 26 H 3.0361 -1.0002 -0.6272 H 1 UNL11111111 0.1542 27 H 3.0743 -0.7051 1.1087 H 1 UNL11111111 0.1545 28 H 1.5563 1.3505 0.7640 H 1 UNL11111111 0.1785 29 H 1.4828 0.9807 -0.9598 H 1 UNL11111111 0.1786 30 H -2.7000 1.4829 1.0303 H 1 UNL11111111 0.1815 31 H -2.8307 1.3116 -0.7198 H 1 UNL11111111 0.1837 32 H -4.4069 -0.4302 1.3086 H 1 UNL11111111 0.1506 33 H -6.1122 1.3093 1.1810 H 1 UNL11111111 0.1406 34 H -5.0973 2.2891 0.1185 H 1 UNL11111111 0.1377 35 H -7.0595 0.1656 -0.7796 H 1 UNL11111111 0.1383 36 H -6.0512 1.1560 -1.8402 H 1 UNL11111111 0.1363 37 H -4.2676 -0.5388 -1.7227 H 1 UNL11111111 0.1427 38 H -5.2780 -1.5297 -0.6709 H 1 UNL11111111 0.1488 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 9 10 1 10 10 11 2 11 10 12 1 12 12 13 1 13 13 14 1 14 14 15 1 15 15 16 1 16 13 16 1 17 1 17 1 18 2 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 3 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 5 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 12 30 1 31 12 31 1 32 13 32 1 33 14 33 1 34 14 34 1 35 15 35 1 36 15 36 1 37 16 37 1 38 16 38 1