@MOLECULE cleomiscosin a 46 49 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -0.3722 -0.9785 -0.5332 O.3 1 UNL1 -0.2942 2 O 1.2253 1.3840 -0.4461 O.3 1 UNL1 -0.2744 3 O -0.1320 3.7856 0.2867 O.3 1 UNL1 -0.5304 4 O 3.8044 1.1974 0.0816 O.2 1 UNL1 -0.3165 5 O 0.9460 -3.4914 -0.2453 O.3 1 UNL1 -0.2956 6 O -4.8807 -0.2647 1.8774 O.3 1 UNL1 -0.3423 7 O -6.4397 0.0329 -0.3149 O.3 1 UNL1 -0.4483 8 O 5.6579 2.2869 0.3796 O.2 1 UNL1 -0.4176 9 C -0.8606 0.3059 -0.9654 C.3 1 UNL1 0.0421 10 C -0.1836 1.4260 -0.1670 C.3 1 UNL1 -0.0162 11 C -2.3406 0.2277 -0.7622 C.ar 1 UNL1 -0.0712 12 C 1.7440 0.1379 -0.2471 C.ar 1 UNL1 0.0503 13 C 0.9709 -1.0169 -0.3263 C.ar 1 UNL1 0.0574 14 C -0.5871 2.8296 -0.6402 C.3 1 UNL1 -0.0153 15 C 3.1259 0.0306 0.0062 C.ar 1 UNL1 0.1867 16 C 1.5665 -2.2890 -0.1569 C.ar 1 UNL1 0.1667 17 C 3.7212 -1.2272 0.1646 C.ar 1 UNL1 -0.1370 18 C -2.8533 0.0110 0.5228 C.ar 1 UNL1 -0.1964 19 C -3.1880 0.3602 -1.8587 C.ar 1 UNL1 -0.1315 20 C 2.9333 -2.3859 0.0885 C.ar 1 UNL1 -0.1984 21 C -4.2276 -0.0462 0.6986 C.ar 1 UNL1 0.0998 22 C -4.5710 0.2939 -1.6912 C.ar 1 UNL1 -0.2040 23 C 5.1414 -1.2553 0.4116 C.ar 1 UNL1 0.0084 24 C -5.0894 0.0929 -0.4133 C.ar 1 UNL1 0.2163 25 C 5.8367 -0.1029 0.4822 C.ar 1 UNL1 -0.3362 26 C 5.1846 1.1851 0.3257 C.ar 1 UNL1 0.5830 27 C -0.4746 -3.4981 -0.3222 C.3 1 UNL1 -0.1935 28 C -4.1379 -0.0075 3.0621 C.3 1 UNL1 -0.1864 29 H -0.5832 0.3876 -2.0467 H 1 UNL1 0.1576 30 H -0.3248 1.3086 0.9303 H 1 UNL1 0.1622 31 H -0.1724 3.0606 -1.6398 H 1 UNL1 0.1371 32 H -1.6862 2.9615 -0.6433 H 1 UNL1 0.1574 33 H -2.1740 -0.1196 1.3624 H 1 UNL1 0.1724 34 H -2.7814 0.5145 -2.8579 H 1 UNL1 0.1608 35 H 3.3872 -3.3682 0.2157 H 1 UNL1 0.1808 36 H -5.2458 0.3972 -2.5390 H 1 UNL1 0.1787 37 H 5.6184 -2.2311 0.5329 H 1 UNL1 0.1630 38 H 0.8432 3.7007 0.3999 H 1 UNL1 0.3305 39 H 6.9113 -0.0650 0.6586 H 1 UNL1 0.1892 40 H -0.8048 -3.0946 -1.2866 H 1 UNL1 0.1460 41 H -0.9273 -2.9533 0.5122 H 1 UNL1 0.1422 42 H -0.7051 -4.5688 -0.2526 H 1 UNL1 0.1471 43 H -6.7276 -0.0742 0.6298 H 1 UNL1 0.3402 44 H -4.9118 -0.0665 3.8400 H 1 UNL1 0.1525 45 H -3.3836 -0.7872 3.2131 H 1 UNL1 0.1365 46 H -3.6868 0.9902 3.0442 H 1 UNL1 0.1404 @BOND 1 34 19 1 2 36 22 1 3 29 9 1 4 19 22 ar 5 19 11 ar 6 22 24 ar 7 31 14 1 8 40 27 1 9 9 11 1 10 9 1 1 11 9 10 1 12 11 18 ar 13 32 14 1 14 14 10 1 15 14 3 1 16 1 13 1 17 2 12 1 18 2 10 1 19 24 7 1 20 24 21 ar 21 13 12 ar 22 13 16 ar 23 27 42 1 24 27 5 1 25 27 41 1 26 7 43 1 27 12 15 ar 28 5 16 1 29 10 30 1 30 16 20 ar 31 15 4 ar 32 15 17 ar 33 4 26 ar 34 20 17 ar 35 20 35 1 36 17 23 ar 37 3 38 1 38 26 8 2 39 26 25 ar 40 23 25 ar 41 23 37 1 42 25 39 1 43 18 21 ar 44 18 33 1 45 21 6 1 46 6 28 1 47 46 28 1 48 28 45 1 49 28 44 1