@MOLECULE [2-[(1R)-2,2-dimethylcyclobutyl]acetyl] 5-methylhexanoate 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -6.1227 -0.3019 -0.1350 C.3 1 UNL11111111 -0.0561 2 C -7.1335 -1.4475 -0.2788 C.3 1 UNL11111111 -0.4611 3 C -6.5083 0.5841 1.0547 C.3 1 UNL11111111 -0.4548 4 C -4.7064 -0.8845 0.0405 C.3 1 UNL11111111 -0.2875 5 C -3.6294 0.1922 -0.1275 C.3 1 UNL11111111 -0.2561 6 C -2.2332 -0.4297 -0.0368 C.3 1 UNL11111111 -0.3513 7 C -1.1867 0.6297 -0.2108 C.2 1 UNL11111111 0.6343 8 O -1.3187 1.8027 -0.3790 O.2 1 UNL11111111 -0.4240 9 O 0.0399 0.0083 -0.1243 O.3 1 UNL11111111 -0.5647 10 C 1.2524 0.6320 -0.3389 C.2 1 UNL11111111 0.6331 11 O 1.3496 1.7646 -0.6964 O.2 1 UNL11111111 -0.4173 12 C 2.3180 -0.3900 -0.0770 C.3 1 UNL11111111 -0.3565 13 C 3.6926 0.2497 -0.1371 C.3 1 UNL11111111 -0.1281 14 H 3.7737 0.8957 -1.0329 H 1 UNL11111111 0.1578 15 C 4.9257 -0.7223 -0.0067 C.3 1 UNL11111111 0.0943 16 C 4.6032 -2.1807 0.2685 C.3 1 UNL11111111 -0.4640 17 C 5.8877 -0.5983 -1.1778 C.3 1 UNL11111111 -0.4663 18 C 5.3813 0.0615 1.2664 C.3 1 UNL11111111 -0.3087 19 C 4.1450 0.9845 1.1562 C.3 1 UNL11111111 -0.2811 20 H -6.1469 0.3144 -1.0664 H 1 UNL11111111 0.1324 21 H -8.1529 -1.0645 -0.3966 H 1 UNL11111111 0.1451 22 H -6.9143 -2.0682 -1.1536 H 1 UNL11111111 0.1411 23 H -7.1286 -2.0998 0.6006 H 1 UNL11111111 0.1439 24 H -5.8339 1.4420 1.1526 H 1 UNL11111111 0.1472 25 H -7.5237 0.9794 0.9412 H 1 UNL11111111 0.1423 26 H -6.4759 0.0283 1.9975 H 1 UNL11111111 0.1432 27 H -4.6195 -1.3639 1.0327 H 1 UNL11111111 0.1387 28 H -4.5474 -1.6914 -0.7001 H 1 UNL11111111 0.1365 29 H -3.7530 0.7137 -1.0979 H 1 UNL11111111 0.1536 30 H -3.7465 0.9813 0.6424 H 1 UNL11111111 0.1548 31 H -2.0910 -0.9451 0.9371 H 1 UNL11111111 0.1786 32 H -2.1005 -1.2204 -0.8060 H 1 UNL11111111 0.1780 33 H 2.1415 -0.8828 0.9039 H 1 UNL11111111 0.1828 34 H 2.2357 -1.2071 -0.8287 H 1 UNL11111111 0.1823 35 H 4.1290 -2.6590 -0.5957 H 1 UNL11111111 0.1461 36 H 5.5157 -2.7471 0.4934 H 1 UNL11111111 0.1490 37 H 3.9338 -2.3002 1.1275 H 1 UNL11111111 0.1465 38 H 6.1547 0.4462 -1.3787 H 1 UNL11111111 0.1513 39 H 6.8212 -1.1389 -0.9847 H 1 UNL11111111 0.1466 40 H 5.4531 -1.0080 -2.0969 H 1 UNL11111111 0.1486 41 H 5.4220 -0.5388 2.1766 H 1 UNL11111111 0.1392 42 H 6.3403 0.5724 1.1614 H 1 UNL11111111 0.1414 43 H 4.3750 2.0436 1.0102 H 1 UNL11111111 0.1478 44 H 3.4475 0.9103 1.9932 H 1 UNL11111111 0.1407 @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 13 15 1 15 15 16 1 16 15 17 1 17 15 18 1 18 18 19 1 19 13 19 1 20 1 20 1 21 2 21 1 22 2 22 1 23 2 23 1 24 3 24 1 25 3 25 1 26 3 26 1 27 4 27 1 28 4 28 1 29 5 29 1 30 5 30 1 31 6 31 1 32 6 32 1 33 12 33 1 34 12 34 1 35 16 35 1 36 16 36 1 37 16 37 1 38 17 38 1 39 17 39 1 40 17 40 1 41 18 41 1 42 18 42 1 43 19 43 1 44 19 44 1