@MOLECULE 4-[(2-isopropyl-5-methylcyclohexyl)oxy]-4-oxobutanoic acid 41 41 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.1497 -0.5882 0.4106 O.3 1 UNL1 -0.4530 2 O 1.4215 -0.4177 -1.4392 O.2 1 UNL1 -0.5182 3 O 4.9548 0.6261 -0.7507 O.co2 1 UNL1 -0.1117 4 O 4.0041 0.8679 1.2615 O.co2 1 UNL1 -0.4540 5 C -2.1986 -0.4898 0.4312 C.3 1 UNL1 -0.1528 6 C -0.9428 0.0982 -0.2372 C.3 1 UNL1 0.1343 7 C -3.4170 0.3127 -0.0509 C.3 1 UNL1 -0.2768 8 C -2.0005 2.3765 -0.3759 C.3 1 UNL1 -0.0654 9 C -0.7606 1.5865 0.0701 C.3 1 UNL1 -0.3378 10 C -3.2594 1.7980 0.2941 C.3 1 UNL1 -0.2893 11 C -2.3173 -2.0044 0.1460 C.3 1 UNL1 -0.0735 12 C -1.8356 3.8549 -0.0113 C.3 1 UNL1 -0.4555 13 C -3.3621 -2.6381 1.0744 C.3 1 UNL1 -0.4532 14 C -2.6615 -2.3175 -1.3139 C.3 1 UNL1 -0.4544 15 C 1.2940 -0.7349 -0.2842 C.2 1 UNL1 0.6136 16 C 2.3419 -1.3582 0.5983 C.3 1 UNL1 -0.3344 17 C 3.7255 -1.1872 -0.0160 C.3 1 UNL1 -0.3170 18 C 4.2276 0.2302 0.2612 C.2 1 UNL1 0.4944 19 H -2.0958 -0.3589 1.5377 H 1 UNL1 0.1527 20 H -0.9147 -0.1082 -1.3284 H 1 UNL1 0.1450 21 H -3.5516 0.1916 -1.1420 H 1 UNL1 0.1429 22 H -4.3363 -0.0884 0.4141 H 1 UNL1 0.1398 23 H -2.1075 2.2859 -1.4841 H 1 UNL1 0.1340 24 H -0.5778 1.7286 1.1525 H 1 UNL1 0.1587 25 H 0.1452 1.9680 -0.4391 H 1 UNL1 0.1566 26 H -3.2020 1.9310 1.3900 H 1 UNL1 0.1416 27 H -4.1532 2.3590 -0.0338 H 1 UNL1 0.1366 28 H -1.3224 -2.4653 0.3772 H 1 UNL1 0.1390 29 H -2.7032 4.4430 -0.3281 H 1 UNL1 0.1422 30 H -0.9524 4.2880 -0.4949 H 1 UNL1 0.1484 31 H -1.7194 3.9951 1.0690 H 1 UNL1 0.1465 32 H -3.4170 -3.7214 0.9231 H 1 UNL1 0.1427 33 H -3.1191 -2.4653 2.1282 H 1 UNL1 0.1423 34 H -4.3629 -2.2321 0.8942 H 1 UNL1 0.1438 35 H -3.6799 -2.0053 -1.5683 H 1 UNL1 0.1454 36 H -1.9773 -1.8179 -2.0085 H 1 UNL1 0.1460 37 H -2.5938 -3.3938 -1.5086 H 1 UNL1 0.1429 38 H 2.2972 -0.9079 1.6211 H 1 UNL1 0.2059 39 H 2.1046 -2.4341 0.7472 H 1 UNL1 0.1819 40 H 3.7018 -1.4019 -1.1087 H 1 UNL1 0.1926 41 H 4.4522 -1.8998 0.4277 H 1 UNL1 0.1771 @BOND 1 36 14 1 2 35 14 1 3 37 14 1 4 23 8 1 5 2 15 2 6 20 6 1 7 14 11 1 8 21 7 1 9 40 17 1 10 3 18 ar 11 30 12 1 12 25 9 1 13 8 12 1 14 8 9 1 15 8 10 1 16 29 12 1 17 15 1 1 18 15 16 1 19 6 9 1 20 6 1 1 21 6 5 1 22 7 10 1 23 7 22 1 24 7 5 1 25 27 10 1 26 17 18 1 27 17 41 1 28 17 16 1 29 12 31 1 30 9 24 1 31 11 28 1 32 11 5 1 33 11 13 1 34 18 4 ar 35 10 26 1 36 5 19 1 37 16 39 1 38 16 38 1 39 34 13 1 40 32 13 1 41 13 33 1