@MOLECULE isohexyl 3-methylcyclobutanecarboxylate 36 36 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.0566 -1.1338 -0.3843 C.3 1 UNL111 -0.2772 2 C -4.4336 -0.4041 -0.4132 C.3 1 UNL111 -0.0753 3 H -4.6908 -0.0214 -1.4161 H 1 UNL111 0.1407 4 C -5.5834 -1.1946 0.1759 C.3 1 UNL111 -0.4527 5 C -3.8563 0.7015 0.5204 C.3 1 UNL111 -0.2806 6 C -2.4916 -0.0372 0.5634 C.3 1 UNL111 -0.2064 7 H -2.2195 -0.4181 1.5648 H 1 UNL111 0.1715 8 C -1.3694 0.7393 -0.0443 C.2 1 UNL111 0.5996 9 O -1.4279 1.6889 -0.7825 O.2 1 UNL111 -0.5114 10 O -0.1875 0.2114 0.3604 O.3 1 UNL111 -0.4395 11 C 1.0003 0.8405 -0.1405 C.3 1 UNL111 -0.0120 12 C 2.1241 -0.0817 0.3290 C.3 1 UNL111 -0.2979 13 C 3.4795 0.4741 -0.1156 C.3 1 UNL111 -0.2851 14 C 4.6353 -0.4451 0.3259 C.3 1 UNL111 -0.0557 15 C 4.7026 -1.7009 -0.5510 C.3 1 UNL111 -0.4546 16 C 5.9642 0.3177 0.2445 C.3 1 UNL111 -0.4578 17 H -3.0762 -2.1343 0.0537 H 1 UNL111 0.1490 18 H -2.5628 -1.2005 -1.3572 H 1 UNL111 0.1486 19 H -5.3445 -1.5876 1.1714 H 1 UNL111 0.1476 20 H -6.4813 -0.5726 0.2781 H 1 UNL111 0.1473 21 H -5.8463 -2.0492 -0.4592 H 1 UNL111 0.1462 22 H -3.8185 1.6972 0.0633 H 1 UNL111 0.1628 23 H -4.3497 0.7905 1.4902 H 1 UNL111 0.1459 24 H 0.9358 0.9150 -1.2399 H 1 UNL111 0.1368 25 H 1.0603 1.8530 0.2939 H 1 UNL111 0.1331 26 H 2.0873 -0.1902 1.4306 H 1 UNL111 0.1521 27 H 1.9652 -1.1013 -0.0733 H 1 UNL111 0.1533 28 H 3.5023 0.6022 -1.2139 H 1 UNL111 0.1422 29 H 3.6262 1.4856 0.3098 H 1 UNL111 0.1399 30 H 4.4667 -0.7547 1.3855 H 1 UNL111 0.1298 31 H 5.5106 -2.3664 -0.2287 H 1 UNL111 0.1414 32 H 3.7693 -2.2724 -0.5062 H 1 UNL111 0.1433 33 H 4.8839 -1.4477 -1.6010 H 1 UNL111 0.1451 34 H 5.9785 1.1717 0.9295 H 1 UNL111 0.1419 35 H 6.8080 -0.3285 0.5097 H 1 UNL111 0.1429 36 H 6.1484 0.6980 -0.7657 H 1 UNL111 0.1451 @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 1 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 13 14 1 15 14 15 1 16 14 16 1 17 1 17 1 18 1 18 1 19 4 19 1 20 4 20 1 21 4 21 1 22 5 22 1 23 5 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 12 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 15 33 1 34 16 34 1 35 16 35 1 36 16 36 1