46254201 -OEChem-04192418033D 40 43 0 0 0 0 0 0 0999 V2000 -4.1451 3.1711 -1.3417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4067 0.3019 -0.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 -0.9785 -0.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4095 0.0994 1.2405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 0.0781 -0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 1.0400 1.1661 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 -1.7914 -1.7129 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9535 -0.9434 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6893 0.9930 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 -0.9366 -0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -1.4149 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -1.9760 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4972 -0.4961 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 -1.8602 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7435 1.4145 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7876 1.9045 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 0.1027 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2445 -2.6804 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 -3.0446 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 0.7482 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 -0.8481 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 1.2885 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3944 1.6404 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 0.0443 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1308 1.9285 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8070 2.2151 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3616 -2.6345 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7997 2.7308 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 -3.2791 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 -3.9732 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 1.0445 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9049 -1.8096 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 -0.2469 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8523 1.1502 0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3078 2.7921 0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3212 2.2364 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5903 3.1457 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0625 2.4425 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6988 1.7778 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 -1.5832 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 5 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 17 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 10 2 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 2 0 0 0 0 13 20 2 0 0 0 0 13 21 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 31 1 0 0 0 0 21 24 2 0 0 0 0 21 32 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 46254201 > 0.6 > 1 11 22 13 21 16 23 17 19 14 15 20 3 2 18 24 8 4 9 5 7 6 12 10 > 34 1 -0.18 10 0.49 11 0.09 12 0.09 13 0.05 14 -0.11 15 -0.06 16 -0.14 17 0.77 18 -0.15 19 -0.15 2 -0.06 20 -0.15 21 -0.15 22 -0.14 23 0.18 24 -0.15 25 0.14 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 40 0.4 5 -0.12 6 -0.66 7 -0.85 8 0.03 9 0.49 > 2.2 > 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 5 7 10 cation 5 2 5 9 15 16 rings 5 3 11 12 18 19 rings 6 13 20 21 22 23 24 rings 6 5 6 8 9 10 17 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02C1C87900000001 > 76.7513 > 45.82 > 10 15 18259988197264129777 10165383 225 18342460357362029529 11497681 19 17559670828064298191 11595378 159 17023459755524929861 12107183 9 18116417181951359666 12403259 415 18411146809810049699 12596602 18 16298674970539157449 12633257 1 14996292417814678859 12730499 353 18341339894715647187 12778500 126 18114173108994459578 12788726 201 17989208101337466360 13402501 40 18413388743783266729 13911987 19 17275109439923819327 13944108 23 17478328635202066537 13947920 24 18411981338893276977 14341114 328 16009041561768394367 14347329 18 18411410717932806936 14739800 52 18187353303591866043 14931854 50 17775571909486438616 15081414 286 18202012031273713048 15183329 4 17632580435205023048 15238133 3 17385449825443258260 15604295 49 18123467448568583112 17138139 8 13110951016262672180 17980427 26 18265316336060781327 18608769 82 18340490088328598187 20645477 56 18411702127268917643 20715895 44 18411982459979434760 21033648 144 18272094902655086527 21033648 29 18261120655723403931 21054139 6 12031801270729575420 21279426 13 18272662246787209062 21421861 104 17822836603888794834 21756936 100 18337382833517706479 21859007 373 18263078834524585334 221357 26 17846498080706033153 23559900 14 18201725016443701374 23569914 152 16911462255800976892 24771293 8 18334576807995405237 2747138 104 18188227489353095179 2838139 119 18342730849342550860 2916195 48 18410856568578091679 465052 167 11169911684858472666 50150288 127 16698923385387634345 508706 21 18338791329619663687 5104073 3 18115030702104690011 5911458 16 17386583486973931156 59682541 35 18261125076125460553 5969126 39 18054503875555030951 6327066 14 18408879629813182981 7808743 9 18335134323738335635 9981440 41 18041002817652939811 > 504.39 16.75 3.2 1.09 4.43 0.17 0.12 -14.87 0.12 -2.06 0.4 0.47 -0.05 2.37 > 1112.615 > 272.8 > 2 5 10 $$$$