@MOLECULE [2-[(1S)-2,2-dimethylcyclobutyl]acetyl] 5-methylhexanoate 44 44 0 0 0 SMALL USER_CHARGES @ATOM 1 C -6.0968 0.0078 -0.0319 C.3 1 UNL11111111 -0.0563 2 C -7.2898 -0.9306 -0.2563 C.3 1 UNL11111111 -0.4611 3 C -6.2191 0.6857 1.3377 C.3 1 UNL11111111 -0.4544 4 C -4.7820 -0.7905 -0.1361 C.3 1 UNL11111111 -0.2868 5 C -3.5777 0.1394 -0.3128 C.3 1 UNL11111111 -0.2561 6 C -2.2766 -0.6675 -0.3663 C.3 1 UNL11111111 -0.3525 7 C -1.1157 0.2649 -0.5115 C.2 1 UNL11111111 0.6462 8 O -1.0805 1.3720 -0.9576 O.2 1 UNL11111111 -0.4361 9 O 0.0325 -0.3876 -0.1114 O.3 1 UNL11111111 -0.5686 10 C 1.1348 0.2981 0.3619 C.2 1 UNL11111111 0.6462 11 O 1.0234 1.3616 0.8922 O.2 1 UNL11111111 -0.4326 12 C 2.3436 -0.5625 0.1724 C.3 1 UNL11111111 -0.3574 13 C 3.6026 0.2659 0.3540 C.3 1 UNL11111111 -0.1292 14 H 3.5601 0.8159 1.3139 H 1 UNL11111111 0.1567 15 C 4.9751 -0.4844 0.1710 C.3 1 UNL11111111 0.0952 16 C 5.8809 -0.3386 1.3839 C.3 1 UNL11111111 -0.4666 17 C 4.8906 -1.9371 -0.2632 C.3 1 UNL11111111 -0.4636 18 C 5.3288 0.4926 -0.9968 C.3 1 UNL11111111 -0.3073 19 C 3.9607 1.1962 -0.8393 C.3 1 UNL11111111 -0.2814 20 H -6.1075 0.7935 -0.8257 H 1 UNL11111111 0.1327 21 H -8.2392 -0.3896 -0.1781 H 1 UNL11111111 0.1450 22 H -7.2567 -1.3918 -1.2488 H 1 UNL11111111 0.1412 23 H -7.3110 -1.7371 0.4838 H 1 UNL11111111 0.1439 24 H -5.3885 1.3767 1.5206 H 1 UNL11111111 0.1472 25 H -7.1468 1.2632 1.4125 H 1 UNL11111111 0.1419 26 H -6.2232 -0.0480 2.1506 H 1 UNL11111111 0.1432 27 H -4.6553 -1.4193 0.7643 H 1 UNL11111111 0.1396 28 H -4.8403 -1.4931 -0.9887 H 1 UNL11111111 0.1367 29 H -3.6890 0.7448 -1.2353 H 1 UNL11111111 0.1558 30 H -3.5345 0.8741 0.5162 H 1 UNL11111111 0.1532 31 H -2.1635 -1.2959 0.5433 H 1 UNL11111111 0.1798 32 H -2.2872 -1.3833 -1.2162 H 1 UNL11111111 0.1784 33 H 2.3181 -1.4022 0.9021 H 1 UNL11111111 0.1823 34 H 2.3187 -1.0485 -0.8278 H 1 UNL11111111 0.1846 35 H 5.4997 -0.9096 2.2383 H 1 UNL11111111 0.1480 36 H 6.8934 -0.7000 1.1705 H 1 UNL11111111 0.1466 37 H 5.9713 0.7070 1.7020 H 1 UNL11111111 0.1511 38 H 4.2730 -2.0646 -1.1594 H 1 UNL11111111 0.1472 39 H 5.8857 -2.3321 -0.5033 H 1 UNL11111111 0.1487 40 H 4.4717 -2.5705 0.5267 H 1 UNL11111111 0.1460 41 H 6.1927 1.1314 -0.8033 H 1 UNL11111111 0.1411 42 H 5.4831 0.0075 -1.9619 H 1 UNL11111111 0.1399 43 H 3.3009 1.1046 -1.7053 H 1 UNL11111111 0.1433 44 H 4.0166 2.2564 -0.5769 H 1 UNL11111111 0.1483 @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