@MOLECULE (4r,6s)-4-hydroxy-6-[(2s)-2-hydroxy-6-methyl-5-hepten-2-yl]-3-methyl-2-cyclohexen-1-one 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1220 2.6323 -0.7364 O.3 1 UNL111111111111111 -0.5820 2 O 1.1585 -2.5331 -0.5695 O.3 1 UNL111111111111111 -0.5332 3 O 2.5131 2.0985 -0.7198 O.2 1 UNL111111111111111 -0.4815 4 C 0.8298 0.5178 -0.1185 C.3 1 UNL111111111111111 -0.2913 5 C -0.0731 1.7097 0.3290 C.3 1 UNL111111111111111 0.3515 6 C 0.7939 -0.6281 0.8906 C.3 1 UNL111111111111111 -0.3288 7 C -1.5430 1.3030 0.5482 C.3 1 UNL111111111111111 -0.3003 8 C 1.7145 -1.7870 0.4906 C.3 1 UNL111111111111111 0.1204 9 C 2.2544 0.9615 -0.3883 C.2 1 UNL111111111111111 0.4875 10 C 0.4762 2.4089 1.5783 C.3 1 UNL111111111111111 -0.5168 11 C 3.0938 -1.3117 0.0877 C.2 1 UNL111111111111111 0.0783 12 C -2.1750 0.6689 -0.6992 C.3 1 UNL111111111111111 -0.2576 13 C 3.3177 -0.0523 -0.3059 C.2 1 UNL111111111111111 -0.3483 14 C 4.1547 -2.3474 0.1365 C.3 1 UNL111111111111111 -0.4697 15 C -3.6083 0.3497 -0.4257 C.2 1 UNL111111111111111 -0.2296 16 C -4.0688 -0.8677 -0.1090 C.2 1 UNL111111111111111 0.0467 17 C -5.5218 -1.1044 0.1498 C.3 1 UNL111111111111111 -0.4574 18 C -3.1964 -2.0743 0.0085 C.3 1 UNL111111111111111 -0.4537 19 H 0.4203 0.1672 -1.1052 H 1 UNL111111111111111 0.1800 20 H -0.2432 -1.0142 0.9900 H 1 UNL111111111111111 0.1704 21 H 1.0767 -0.2628 1.8976 H 1 UNL111111111111111 0.1591 22 H -1.6310 0.6241 1.4134 H 1 UNL111111111111111 0.1397 23 H -2.1178 2.2150 0.8153 H 1 UNL111111111111111 0.1605 24 H 1.7649 -2.5503 1.3059 H 1 UNL111111111111111 0.1535 25 H -0.1018 3.3197 1.7858 H 1 UNL111111111111111 0.1664 26 H 0.4288 1.7730 2.4648 H 1 UNL111111111111111 0.1479 27 H 1.5166 2.7276 1.4412 H 1 UNL111111111111111 0.1648 28 H -1.6143 -0.2320 -1.0124 H 1 UNL111111111111111 0.1341 29 H -2.0918 1.3788 -1.5525 H 1 UNL111111111111111 0.1655 30 H 4.3075 0.3042 -0.5972 H 1 UNL111111111111111 0.1850 31 H 0.7886 2.9397 -0.9579 H 1 UNL111111111111111 0.3480 32 H 4.4218 -2.6026 1.1738 H 1 UNL111111111111111 0.1666 33 H 5.0825 -2.0400 -0.3668 H 1 UNL111111111111111 0.1644 34 H 3.8193 -3.2821 -0.3465 H 1 UNL111111111111111 0.1778 35 H -4.2773 1.2051 -0.4952 H 1 UNL111111111111111 0.1473 36 H 1.0295 -1.9746 -1.3639 H 1 UNL111111111111111 0.3168 37 H -5.6906 -1.4277 1.1866 H 1 UNL111111111111111 0.1530 38 H -6.1344 -0.2081 -0.0122 H 1 UNL111111111111111 0.1512 39 H -5.9200 -1.8897 -0.5086 H 1 UNL111111111111111 0.1543 40 H -2.3282 -1.8854 0.6550 H 1 UNL111111111111111 0.1527 41 H -2.8089 -2.3798 -0.9749 H 1 UNL111111111111111 0.1587 42 H -3.7239 -2.9400 0.4277 H 1 UNL111111111111111 0.1481 @BOND 1 1 5 1 2 1 31 1 3 2 8 1 4 2 36 1 5 3 9 2 6 4 5 1 7 4 6 1 8 4 9 1 9 4 19 1 10 5 7 1 11 5 10 1 12 6 8 1 13 6 20 1 14 6 21 1 15 7 12 1 16 7 22 1 17 7 23 1 18 8 11 1 19 8 24 1 20 9 13 1 21 10 25 1 22 10 26 1 23 10 27 1 24 11 13 2 25 11 14 1 26 12 15 1 27 12 28 1 28 12 29 1 29 13 30 1 30 14 32 1 31 14 33 1 32 14 34 1 33 15 16 2 34 15 35 1 35 16 17 1 36 16 18 1 37 17 37 1 38 17 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 18 42 1