@MOLECULE 4-{[(1r,2s,5r)-2-isopropyl-5-methylcyclohexyl]oxy}-4-oxobutanoic acid 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.0629 -0.1303 0.2635 O.3 1 UNL1111111111 -0.4569 2 O 1.0691 0.8326 -1.5029 O.2 1 UNL1111111111 -0.5193 3 O 5.8867 0.8556 0.0727 O.3 1 UNL1111111111 -0.5644 4 O 5.0378 -1.0878 0.7578 O.2 1 UNL1111111111 -0.5083 5 C -2.1698 -0.8188 0.4165 C.3 1 UNL1111111111 -0.1542 6 C -1.2398 0.2086 -0.2550 C.3 1 UNL1111111111 0.1370 7 C -3.6270 -0.4315 0.1229 C.3 1 UNL1111111111 -0.2761 8 C -3.0000 1.9976 -0.1091 C.3 1 UNL1111111111 -0.0673 9 C -1.5334 1.6458 0.1814 C.3 1 UNL1111111111 -0.3425 10 C -3.9225 0.9935 0.6036 C.3 1 UNL1111111111 -0.2886 11 C -1.8192 -2.2541 -0.0401 C.3 1 UNL1111111111 -0.0721 12 C -3.3014 3.4243 0.3579 C.3 1 UNL1111111111 -0.4559 13 C -2.4929 -3.2809 0.8798 C.3 1 UNL1111111111 -0.4530 14 C -2.1980 -2.5339 -1.4978 C.3 1 UNL1111111111 -0.4540 15 C 1.1414 0.2404 -0.4564 C.2 1 UNL1111111111 0.6143 16 C 2.3892 -0.2119 0.2457 C.3 1 UNL1111111111 -0.3343 17 C 3.5872 0.5831 -0.2639 C.3 1 UNL1111111111 -0.3332 18 C 4.8561 -0.0121 0.2520 C.2 1 UNL1111111111 0.6458 19 H -2.0007 -0.7635 1.5214 H 1 UNL1111111111 0.1523 20 H -1.2289 0.1062 -1.3610 H 1 UNL1111111111 0.1424 21 H -4.3092 -1.1474 0.6187 H 1 UNL1111111111 0.1407 22 H -3.8375 -0.5135 -0.9596 H 1 UNL1111111111 0.1432 23 H -3.1762 1.9327 -1.2103 H 1 UNL1111111111 0.1353 24 H -0.8559 2.3429 -0.3488 H 1 UNL1111111111 0.1569 25 H -1.3121 1.7663 1.2584 H 1 UNL1111111111 0.1546 26 H -4.9807 1.2466 0.4101 H 1 UNL1111111111 0.1374 27 H -3.7887 1.0641 1.6986 H 1 UNL1111111111 0.1410 28 H -0.7093 -2.3741 0.0617 H 1 UNL1111111111 0.1425 29 H -2.6573 4.1523 -0.1478 H 1 UNL1111111111 0.1464 30 H -4.3396 3.7011 0.1446 H 1 UNL1111111111 0.1443 31 H -3.1444 3.5370 1.4348 H 1 UNL1111111111 0.1450 32 H -2.2044 -4.3019 0.6064 H 1 UNL1111111111 0.1441 33 H -2.2074 -3.1285 1.9261 H 1 UNL1111111111 0.1426 34 H -3.5845 -3.2233 0.8215 H 1 UNL1111111111 0.1426 35 H -3.2834 -2.5469 -1.6416 H 1 UNL1111111111 0.1445 36 H -1.8170 -3.5104 -1.8187 H 1 UNL1111111111 0.1446 37 H -1.7805 -1.7832 -2.1772 H 1 UNL1111111111 0.1443 38 H 2.5331 -1.3058 0.0744 H 1 UNL1111111111 0.1975 39 H 2.2801 -0.1178 1.3486 H 1 UNL1111111111 0.1879 40 H 3.5104 1.6576 0.0186 H 1 UNL1111111111 0.1913 41 H 3.6066 0.6004 -1.3823 H 1 UNL1111111111 0.2048 42 H 6.7586 0.5074 0.3812 H 1 UNL1111111111 0.3568 @BOND 1 1 6 1 2 1 15 1 3 2 15 2 4 3 18 1 5 3 42 1 6 4 18 2 7 5 6 1 8 5 7 1 9 5 11 1 10 5 19 1 11 6 9 1 12 6 20 1 13 7 10 1 14 7 21 1 15 7 22 1 16 8 9 1 17 8 10 1 18 8 12 1 19 8 23 1 20 9 24 1 21 9 25 1 22 10 26 1 23 10 27 1 24 11 13 1 25 11 14 1 26 11 28 1 27 12 29 1 28 12 30 1 29 12 31 1 30 13 32 1 31 13 33 1 32 13 34 1 33 14 35 1 34 14 36 1 35 14 37 1 36 15 16 1 37 16 17 1 38 16 38 1 39 16 39 1 40 17 18 1 41 17 40 1 42 17 41 1