62545002 -OEChem-04262400583D 38 40 0 0 0 0 0 0 0999 V2000 1.5809 2.4799 0.3642 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 0.9296 -0.2797 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 -1.4498 0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 -0.3463 0.4125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 0.1058 -0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -0.7062 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 0.5680 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 -1.6131 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2146 -1.4509 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 0.5080 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 0.8988 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 0.7895 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 0.1769 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9486 0.3301 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 0.9640 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 -1.0286 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 2.0881 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -1.2112 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9527 -1.8284 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0442 -0.2041 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9036 0.1416 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1669 0.3105 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9875 1.2252 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 1.1462 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8695 -1.9189 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 -2.5249 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -1.1035 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -1.9243 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -2.2535 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0193 -0.7997 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1884 -0.0051 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 1.4276 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 2.0350 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7855 2.8173 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 -1.8294 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 -2.8982 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6175 -0.2855 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7409 -0.0325 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 21 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 62545002 > 0.8 > 1 7 14 6 13 15 5 4 8 10 9 16 2 11 12 3 > 22 1 -0.08 10 0.45 11 0.2 12 0.17 13 0.05 14 0.08 15 -0.15 16 0.08 17 -0.11 18 -0.15 19 -0.15 2 -0.36 20 0.56 21 0.36 3 -0.36 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.9 5 -0.57 6 0.27 > 4.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 4 6 7 8 9 hydrophobe 5 1 5 11 12 17 rings 5 2 3 14 16 20 rings 6 13 14 15 16 18 19 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03BA5C6A00000001 > 41.3706 > 45.826 > 10354089 29 12607405490547464950 10670039 82 10015313481139302898 10803635 8 18040427763879862383 10968037 39 18409451405602566028 11128504 68 15719397247980961670 11315181 36 18272656761317322201 11578080 2 13972586537811627827 11796584 16 18259988197238145642 12236239 1 18040434378187455272 12516196 113 18272368685487554376 12555020 224 18410284844412881255 12596602 18 14189570836510556110 12916748 109 8790887397813500842 13288520 33 18410293618893533365 13533116 47 17917711335697331488 13685833 64 18410578409173663427 13862211 1 18411134727560539914 13914758 101 16343427207277411097 14251731 8 18334293162972857525 14251752 14 17822002069445132821 14251764 18 18341899614821422265 15099037 51 18411419522836938967 15183329 4 18260266326165904407 15196674 1 18338517555477097217 15352361 1 18412547604687303662 15927050 60 17552914436411689932 17492 89 18049722124943977915 17804303 29 18408886265263387413 17834072 8 18260824904327863269 17857418 61 18408322189944118978 18006028 8 18273494568130183584 1813 80 18187091633200130148 18222031 100 17775014492083604860 19489759 90 17060624378225503203 19784866 240 18413116056056241128 200 152 17846499244657754025 20374829 77 18408603660314528532 20403669 9 18412829071132342510 20567600 234 15841259445928675072 20645477 70 18411420648218623324 20832881 197 18335137596250389824 21033648 29 16701444685370111680 21150785 3 12901546884360337995 21236236 1 18271810069082716953 21250096 35 18411136931326882978 21267235 1 18336271223520757323 21279426 13 18266741281427682207 2215653 11 18413384337051394959 22224240 67 16702013193739298278 23198884 109 15646773375236963925 23253445 4 16988837294297427984 23402539 116 18343016684175563549 23522609 53 18118716315967137141 23536379 177 17675924291763192516 23559900 14 18338510949511785425 239999 70 18341898490030750718 3004659 81 18260834791632800566 314173 85 18130516266524326416 335352 9 18410572890805404469 3411729 13 18128526271217801864 3421961 26 18342736368866656488 3472631 163 9582937109105818914 351380 3 18335136484186338050 4073 2 17823703151899607792 4214541 1 18409167718865644269 4325135 7 18260269673032261132 44062 13 18337955700730332583 465052 167 18272655658096088230 5104073 3 18129389357474041937 5283173 99 18335415725638104228 54446538 1 10807938163391178314 559249 180 18334852779963215219 5718773 13 18199744912008431151 59682541 35 18271798073982319168 59755656 215 18335136454063590239 6138700 20 18409167671162321443 67856867 119 18262241157041413980 7226269 152 17988929912422505377 8863177 126 17970923377797636891 960060 61 17313111847862126094 9709674 26 18120374521604112603 > 393.74 15.5 2.07 0.83 5.24 0.5 -0.03 -7 -0.54 0.58 0.29 0.92 -0.19 0.12 > 836.257 > 226.5 > 2 5 10 $$$$