24899523 -OEChem-05112406463D 42 43 0 0 0 0 0 0 0999 V2000 -6.2113 -1.0765 -0.2612 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9166 -1.5814 0.2951 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7595 -0.4137 -1.5258 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 0.5862 0.3803 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7624 -1.0090 -1.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0516 -1.0195 0.9141 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2362 2.0515 -0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 0.1074 -0.1145 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 0.7504 0.5154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7513 -0.0122 0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5184 1.6388 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 1.3604 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 1.5506 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9265 0.0641 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4017 0.2574 1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2116 -2.5378 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 1.0276 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -0.1160 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 -1.2369 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 0.9024 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 -0.3214 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 -1.3396 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 0.7997 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 -0.4324 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 2.6602 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3343 1.3199 -1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7828 2.1933 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2777 2.4003 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 1.6391 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 -0.0364 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -0.7874 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 -0.6014 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 0.3147 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -0.1514 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 -3.3938 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -2.6114 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6544 -2.5485 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 -0.7928 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -2.0375 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3838 1.7993 -0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7288 -2.2204 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 1.5974 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 7 17 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 23 2 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 24899523 > 0.8 > 1 22 30 27 44 35 41 7 42 2 40 33 38 13 34 16 46 14 48 49 53 51 50 20 4 39 45 21 10 17 26 47 11 31 18 8 29 23 37 3 15 19 32 43 52 9 6 36 24 12 25 5 28 > 28 1 1.33 10 -0.55 11 0.3 14 0.36 15 0.36 16 0.11 17 0.69 18 0.12 19 -0.15 2 -0.34 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 1.16 3 -0.34 34 0.37 38 0.37 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 -0.73 > 7.2 > 7 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 18 19 20 21 22 23 rings 6 8 11 12 13 14 15 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017BEFC300000001 > 42.0778 > 35.591 > 10 15 13470687057548235067 10299344 5 18341898493592325947 10554248 39 15430317997746029170 11089746 13 10953745516387844922 11315181 36 17918274251691973489 11524674 6 16845290558044327279 12166972 35 18187368744221581572 12236239 1 18343022155974435040 12516196 113 18411699881074998296 12596602 18 17846499227309249496 12760667 363 18272366504113464983 13288520 33 18341894095967989801 13668630 136 18412547600107655950 13862211 1 18334013865940237304 14123256 10 17894911836449740003 14251764 18 17775566463578196156 14729087 3 11169912801096470854 14849402 71 17346028000372455808 15142383 8 12607408775976082418 15183329 4 18260261958316598531 15348495 7 14261337094179064415 15352257 5 17775293724834472158 15461852 350 11891341954367880145 15716309 27 17632578249119267249 17780758 139 17846500331701211673 17857418 61 18407758136141839851 18222031 100 18187358844068542096 19489759 90 14634874132244175665 20028762 73 18412826889289404342 20281389 69 8502657003975641319 21054139 6 18333730221667782922 21150785 3 17095244734897820286 21267235 1 18410860961981287465 21298829 104 10809612702352093847 21623969 137 16702310035528739198 21756936 100 9079115558189700077 22288116 15 13912612697238825907 23035841 295 18272089400738306263 23081809 10 17968663718383398016 23522609 53 18123221019380133312 23559900 14 18266171928490873513 2767999 5 11025794297659290271 2838139 119 7997972367077043939 3004659 81 18113893883963367945 3009799 131 14418134015115198671 34797466 226 17561367301543869516 351380 3 18272928341179752791 4015057 19 17749402497785066281 406291 66 17415826145782352799 4325135 7 18259985972344586615 4938544 92 17631741457116765169 497634 4 18408603630841010677 5104073 3 15338294336965926495 5385378 56 10951781763252299444 559249 180 18342457028947205253 5969126 39 17894625933684040349 7226269 152 10809341135574641831 7495541 125 18060136565758646120 999808 66 18131074848512065887 > 443.39 20.97 1.87 1.16 8.73 0.32 0.12 10.05 2.61 -1.73 -0.05 -1.05 -0.06 -0.86 > 908.668 > 258.7 > 2 5 10 $$$$