@MOLECULE [2-[(1S,2R)-2-methylcyclobutyl]acetyl] 4,4-dimethylpentanoate 41 41 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.7419 1.5531 -1.0332 C.3 1 UNL1111111 -1.2236 2 C -4.7885 0.4861 0.0713 C.3 1 UNL1111111 0.8932 3 C -4.8155 1.1676 1.4471 C.3 1 UNL1111111 -0.8162 4 C -6.0702 -0.3510 -0.0994 C.3 1 UNL1111111 -1.0049 5 C -3.5811 -0.4717 -0.0446 C.3 1 UNL1111111 -0.6323 6 C -2.2325 0.2160 0.1765 C.3 1 UNL1111111 -0.3511 7 C -1.1202 -0.7433 -0.1236 C.2 1 UNL1111111 0.7160 8 O -1.1749 -1.8986 -0.4135 O.2 1 UNL1111111 -0.4639 9 O 0.0623 -0.0413 -0.0269 O.3 1 UNL1111111 -0.4847 10 C 1.3165 -0.5925 -0.1927 C.2 1 UNL1111111 0.7027 11 O 1.5034 -1.7586 -0.3510 O.2 1 UNL1111111 -0.4360 12 C 2.3017 0.5355 -0.1177 C.3 1 UNL1111111 -1.0060 13 C 3.7225 0.0049 -0.1987 C.3 1 UNL1111111 0.2331 14 H 3.8553 -0.6261 -1.0959 H 1 UNL1111111 0.0200 15 C 4.8235 1.1087 -0.0577 C.3 1 UNL1111111 0.3993 16 H 4.4089 2.1030 0.1766 H 1 UNL1111111 0.0667 17 C 5.7845 1.1915 -1.2252 C.3 1 UNL1111111 -0.9448 18 C 5.3767 0.3811 1.2039 C.3 1 UNL1111111 -1.0368 19 C 4.2538 -0.6797 1.0933 C.3 1 UNL1111111 -0.1374 20 H -3.8834 2.2218 -0.9191 H 1 UNL1111111 0.3393 21 H -4.6786 1.0963 -2.0267 H 1 UNL1111111 0.3439 22 H -5.6414 2.1780 -1.0163 H 1 UNL1111111 0.2852 23 H -5.7390 1.7404 1.5860 H 1 UNL1111111 0.2371 24 H -4.7611 0.4334 2.2578 H 1 UNL1111111 0.1704 25 H -3.9828 1.8667 1.5709 H 1 UNL1111111 0.2008 26 H -6.0911 -0.8585 -1.0696 H 1 UNL1111111 0.2830 27 H -6.1564 -1.1172 0.6780 H 1 UNL1111111 0.2320 28 H -6.9652 0.2763 -0.0399 H 1 UNL1111111 0.2579 29 H -3.6968 -1.3023 0.6809 H 1 UNL1111111 0.3358 30 H -3.5954 -0.9576 -1.0421 H 1 UNL1111111 0.1059 31 H -2.1349 1.1206 -0.4616 H 1 UNL1111111 0.1275 32 H -2.1392 0.5846 1.2204 H 1 UNL1111111 0.2339 33 H 2.1085 1.2583 -0.9413 H 1 UNL1111111 0.2713 34 H 2.1407 1.1166 0.8168 H 1 UNL1111111 0.3583 35 H 5.2857 1.5640 -2.1281 H 1 UNL1111111 0.2270 36 H 6.6189 1.8687 -1.0061 H 1 UNL1111111 0.2522 37 H 6.2171 0.2134 -1.4701 H 1 UNL1111111 0.2808 38 H 6.3870 -0.0174 1.0889 H 1 UNL1111111 0.3235 39 H 5.3530 0.9789 2.1164 H 1 UNL1111111 0.2928 40 H 3.5516 -0.6895 1.9295 H 1 UNL1111111 0.2091 41 H 4.6036 -1.7047 0.9425 H 1 UNL1111111 0.1388 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 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 1 21 1 22 1 22 1 23 3 23 1 24 3 24 1 25 3 25 1 26 4 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 17 35 1 36 17 36 1 37 17 37 1 38 18 38 1 39 18 39 1 40 19 40 1 41 19 41 1