892339 -OEChem-04262410343D 36 39 0 0 0 0 0 0 0999 V2000 0.3610 2.8060 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1222 0.4182 -0.1146 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4454 1.0360 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -1.1321 -0.1783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 -1.7016 -0.4105 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 0.4317 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 1.8522 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 -0.3522 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 1.8243 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 0.0487 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -0.0174 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 0.4536 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -0.8997 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 -1.2261 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 0.7394 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9738 0.9783 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 -1.7974 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1142 -1.6575 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8356 0.3082 -0.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 0.0705 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8058 -1.2929 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 -0.8903 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2785 2.2961 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 2.3904 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 2.0232 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0295 -2.1590 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7055 -2.2046 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 -1.8330 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3137 1.6722 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 2.0369 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -2.8585 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -2.5862 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 0.9041 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 0.4342 0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 -1.9739 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1673 -1.2253 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 22 1 0 0 0 0 19 33 1 0 0 0 0 20 21 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 892339 > 0.6 > 1 5 3 4 2 > 34 1 -0.57 10 0.14 11 0.1 12 -0.15 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.27 26 0.4 27 0.4 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.9 6 0.06 7 0.43 8 0.2 9 0.49 > 2.4 > 10 1 1 acceptor 1 2 cation 1 3 donor 1 5 cation 1 5 donor 3 3 4 10 cation 5 2 6 7 8 9 rings 5 3 4 10 12 13 rings 6 11 14 15 18 19 22 rings 6 12 13 16 17 20 21 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 000D9DB300000001 > 67.9048 > 50.875 > 10 15 18338788014485283976 10835480 77 18408595972555950581 11315181 36 18342178877905936369 11524674 6 16988561312220470903 11796584 16 17530683238356634203 12107183 9 17544473055356759674 12166972 35 17821451257528434212 12236239 1 17822009800644611318 12516196 113 18343300379222961793 12633257 1 16200428095821807173 13288520 33 18408605864329005701 13402501 40 18410013242996317075 13533116 47 16200157547907199006 13685833 64 18408608084785133771 13740256 8 18336549403951492835 13862211 1 18341891905102171855 1420 363 18411421708685233134 14251764 18 18343869918484227873 14341114 176 18411985767093521286 14848160 23 18335138695761997579 15196674 1 18411419479660509984 15927050 60 17623006111885189652 17492 89 18195808458396151850 17844677 252 18408891728077036381 18335252 98 18334583477134896034 19141452 34 18060415858712680711 19489759 90 17385723582564165261 200 152 18202561765765465793 20028762 73 17988921227935654279 21033648 29 17703210863572208393 21033650 10 16082499825966365166 21150785 3 17530974583700797942 21236236 1 18342458085135055601 21267235 1 18413113840549279822 21279426 13 18263924345970757655 21623969 137 18202005425529765238 21682296 61 18200601293420425431 21792934 111 18270950280722069784 2297311 6 18342748377636874924 23035841 295 18187364320446788947 23402539 116 18271800229011428983 23522609 53 18123502498567252856 23536379 177 16298381349183748629 23559900 14 18335133237391567817 239999 70 18408887330800580506 26918003 58 18334012795823376555 2871803 45 18334011658063251082 29717793 49 13767922395746329162 3004659 81 18113337509847398420 314194 84 18201715171692226671 335352 9 18410291403154795029 3545911 37 18412261744886535542 4073 2 17968101957534661338 4214541 1 18409449146244325725 4325135 7 18333735741106563604 4463277 17 18411699880990381165 465052 167 18272655649337510990 474229 33 18413388726387061310 5104073 3 18271521980040370344 5283173 99 18115019702176687645 59682541 35 18342448280114440536 59755656 215 18408888399931296630 7495541 125 18060413629988384600 8863177 126 17970922274239007083 > 426.96 15.23 2.01 0.69 0.18 0.55 -0.01 -5.41 -0.22 -0.04 -0.14 0.3 -0.06 0.8 > 960.06 > 226.6 > 2 5 10 $$$$