49789670 -OEChem-05102423483D 33 35 0 1 0 0 0 0 0999 V2000 4.7621 2.7540 1.0939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 1.6756 -1.7934 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2272 2.0876 1.5932 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9809 -2.5045 1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8303 -0.4678 0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 -2.3827 -0.2754 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -1.2471 1.2736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1671 -1.3978 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5261 -0.4950 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 -0.8864 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 -0.1556 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4229 -2.0699 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 0.6534 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 -0.9593 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 0.6287 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -0.2336 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 1.3374 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9481 -0.2753 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 0.8731 -0.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 1.3351 0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 0.4728 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4818 1.2571 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -0.6884 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 0.3793 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9468 -2.7211 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 1.0137 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5241 -1.8567 -1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 0.7019 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 -0.8330 -2.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -0.6523 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2998 -2.9329 2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5592 0.4135 -2.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4113 1.8073 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 7 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > 49789670 > 0.6 > 2 186 142 6 99 149 54 202 48 116 87 188 135 102 187 145 185 17 90 156 127 14 157 78 164 103 93 144 206 53 123 58 189 216 133 181 41 184 210 175 81 100 155 131 198 137 27 126 179 165 91 194 132 160 79 130 119 139 92 112 183 121 192 39 134 28 213 217 110 109 20 177 38 180 10 146 63 147 67 118 129 201 60 108 25 47 196 3 199 153 173 37 209 151 26 204 19 51 193 152 106 150 55 197 169 182 190 168 85 203 56 94 69 191 13 5 73 174 154 88 43 208 86 49 23 45 77 207 172 52 35 148 212 22 158 57 159 40 176 34 32 195 214 107 24 11 42 4 162 140 36 136 101 111 122 66 96 76 143 1 74 62 18 178 200 75 98 29 128 12 83 82 205 50 33 21 138 141 211 44 120 65 117 104 80 15 215 89 105 84 8 68 113 16 72 70 59 171 167 97 125 115 31 9 95 170 166 64 7 161 30 46 124 61 114 163 71 > 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 0.18 2 -0.18 20 0.19 21 -0.15 22 -0.15 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 31 0.4 32 0.15 33 0.15 4 -0.68 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.14 > 3 > 7 1 4 acceptor 1 4 donor 1 5 donor 3 5 6 8 cation 5 5 6 8 10 12 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7BAE600000002 > 45.0173 > 35.522 > 10042902 136 8142092004554279456 10319926 262 14274004481801087976 10498660 4 18411415137353472368 10670039 82 18272373031541127985 11089746 13 18341324539937927970 11796584 16 12319447780220583733 12363563 72 11743844693857081434 12390115 104 18261681470656203027 12523318 42 14345802647710638289 12596602 18 14490193816898783332 12892183 10 13190604071496405382 13544653 18 9727633899349821887 13828863 39 15503522506638212318 13885169 86 17823713038672470844 13955234 65 17532089402049217962 14251740 57 7853572439501225152 14251764 30 12252998739557460592 14251764 38 17907573976050022440 14341114 176 13190329159208572060 14341114 328 15863789508333528740 14528608 73 18342168956420621797 14840074 17 18409172078537408189 14848178 5 9439395814106321241 14848178 96 18337105760956457168 14950920 106 14056989538274048524 15003188 33 17060349500218507532 15183329 4 17418098693479789148 15188451 53 11025799838125027441 15210252 30 18410578418196965824 15342168 16 17822006523215702358 15342816 4 12103580696994328888 15575132 122 18339080376977820957 16994733 274 17532630379978471493 17349148 13 9871465448001526397 17857418 61 8286195042141105129 18222031 100 10447934979450042912 193927 3 11095887106924794431 19752476 56 18343580755173270088 19784866 240 12679468585784533918 19784866 34 18334849541352145922 20567600 234 16443351983598103207 20645477 70 12535331437572671811 20693207 138 14835543890948713151 20775530 9 11454523563796012108 21315764 119 15769507425992869277 21756936 100 17532378745801152690 21857420 4 14109844260775924493 21864079 5 18271241617233510961 22393880 68 15626214706862987455 23366157 5 17769373825824924135 23559900 14 14907887280494755539 270888 7 17895478137063540044 2838139 119 18341889697373047416 3004659 81 16056886806156521228 312425 54 12829479333786942637 312425 83 17274822514596829812 316301 35 8502114945529767816 32948 21 16128373723336490027 3472631 163 18339073899559899084 34797466 226 15482086372303681929 351380 3 10375876302690349292 38570 142 18339656563223168154 474 4 18113336435551725550 4990 188 16200138868825116915 5104073 3 18114174250538168098 5281201 14 14979660114285663323 543368 44 18343014523912612357 57724786 102 18188776016004073321 59682541 52 17846226523172449294 633830 44 18201434736403764687 76465 3 11815904444132057334 7808743 9 17750240373369359796 7970288 3 11599732774352072084 960060 61 15985105232159945676 > 433.38 13.97 2.49 1.68 3.79 0.11 -0.21 -11.9 -3.7 -1.05 0.81 -0.59 -0.26 -0.9 > 932.825 > 241.8 > 2 5 10 $$$$