@MOLECULE 5-{[(1r,2s,5r)-2-isopropyl-5-methylcyclohexyl]oxy}-5-oxopentanoic acid 44 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.3658 -0.2791 0.3081 O.3 1 UNL1 -0.4661 2 O 0.7082 0.2064 -1.6079 O.2 1 UNL1 -0.5057 3 O 6.6192 -0.1516 0.9346 O.co2 1 UNL1 -0.1360 4 O 5.7044 1.0199 -0.7396 O.co2 1 UNL1 -0.4360 5 C -2.6768 -0.6838 0.4584 C.3 1 UNL1 -0.1540 6 C -1.6158 0.1987 -0.2256 C.3 1 UNL1 0.1342 7 C -4.0665 -0.1247 0.1162 C.3 1 UNL1 -0.2758 8 C -3.1303 2.2026 -0.1447 C.3 1 UNL1 -0.0673 9 C -1.7266 1.6704 0.1822 C.3 1 UNL1 -0.3372 10 C -4.1899 1.3374 0.5603 C.3 1 UNL1 -0.2888 11 C -2.5012 -2.1647 0.0504 C.3 1 UNL1 -0.0729 12 C -3.2552 3.6637 0.2963 C.3 1 UNL1 -0.4559 13 C -3.3332 -3.0723 0.9663 C.3 1 UNL1 -0.4531 14 C -2.8619 -2.4345 -1.4141 C.3 1 UNL1 -0.4538 15 C 0.7293 -0.2107 -0.4796 C.2 1 UNL1 0.6131 16 C 1.9122 -0.7497 0.2764 C.3 1 UNL1 -0.3481 17 C 3.1716 0.0218 -0.1215 C.3 1 UNL1 -0.2372 18 C 4.4023 -0.6110 0.5284 C.3 1 UNL1 -0.3332 19 C 5.6370 0.2008 0.1422 C.2 1 UNL1 0.4908 20 H -2.5235 -0.6151 1.5643 H 1 UNL1 0.1502 21 H -1.6211 0.0752 -1.3301 H 1 UNL1 0.1463 22 H -4.2571 -0.2050 -0.9705 H 1 UNL1 0.1437 23 H -4.8473 -0.7354 0.6060 H 1 UNL1 0.1399 24 H -3.2917 2.1429 -1.2484 H 1 UNL1 0.1358 25 H -1.5112 1.7803 1.2614 H 1 UNL1 0.1538 26 H -0.9542 2.2637 -0.3433 H 1 UNL1 0.1551 27 H -4.0758 1.4141 1.6570 H 1 UNL1 0.1403 28 H -5.2024 1.7176 0.3332 H 1 UNL1 0.1372 29 H -1.4211 -2.4234 0.1972 H 1 UNL1 0.1382 30 H -3.1129 3.7735 1.3767 H 1 UNL1 0.1446 31 H -4.2426 4.0697 0.0511 H 1 UNL1 0.1439 32 H -2.5090 4.2948 -0.1997 H 1 UNL1 0.1471 33 H -3.0738 -2.9240 2.0197 H 1 UNL1 0.1412 34 H -4.4059 -2.8817 0.8584 H 1 UNL1 0.1441 35 H -3.1635 -4.1287 0.7312 H 1 UNL1 0.1430 36 H -3.9322 -2.3004 -1.6017 H 1 UNL1 0.1452 37 H -2.6094 -3.4633 -1.6948 H 1 UNL1 0.1436 38 H -2.3182 -1.7701 -2.0950 H 1 UNL1 0.1469 39 H 2.0146 -1.8315 0.0442 H 1 UNL1 0.1744 40 H 1.7371 -0.6926 1.3720 H 1 UNL1 0.1769 41 H 3.2826 0.0408 -1.2305 H 1 UNL1 0.1826 42 H 3.0819 1.0900 0.1662 H 1 UNL1 0.1625 43 H 4.5407 -1.6570 0.1839 H 1 UNL1 0.1753 44 H 4.2917 -0.6553 1.6303 H 1 UNL1 0.1712 @BOND 1 38 14 1 2 37 14 1 3 2 15 2 4 36 14 1 5 14 11 1 6 21 6 1 7 24 8 1 8 41 17 1 9 22 7 1 10 4 19 ar 11 15 16 1 12 15 1 1 13 26 9 1 14 6 9 1 15 6 1 1 16 6 5 1 17 32 12 1 18 8 9 1 19 8 12 1 20 8 10 1 21 17 42 1 22 17 16 1 23 17 18 1 24 39 16 1 25 11 29 1 26 11 5 1 27 11 13 1 28 31 12 1 29 7 5 1 30 7 10 1 31 7 23 1 32 19 18 1 33 19 3 ar 34 9 25 1 35 43 18 1 36 16 40 1 37 12 30 1 38 28 10 1 39 5 20 1 40 18 44 1 41 10 27 1 42 35 13 1 43 34 13 1 44 13 33 1