49778467 -OEChem-04262406203D 33 35 0 1 0 0 0 0 0999 V2000 -3.7949 3.0301 0.8563 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6995 1.7565 -1.4298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 1.8942 0.5504 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 -2.8776 1.3015 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9414 -0.5833 0.6545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3465 -2.3156 -0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -1.5366 1.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0233 -1.5088 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 -0.6892 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9934 -0.8148 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -0.0296 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6028 -1.8884 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 0.6306 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 -1.2382 -0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 1.3140 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 -0.6180 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 1.4015 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2426 -0.4673 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 0.8527 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 2.0694 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 0.1373 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5492 1.4811 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1401 -1.1569 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 0.1377 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -2.3801 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9558 1.0550 1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 -2.2613 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -1.6646 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 -0.9104 -1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -3.3746 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3096 3.1154 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -0.3208 -0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 2.0692 -0.1650 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 15 1 0 0 0 0 4 7 1 0 0 0 0 4 30 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 1 0 0 0 0 11 16 2 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 2 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > 49778467 > 0.6 > 1 204 203 90 223 131 139 49 205 222 56 197 9 62 213 73 230 165 136 91 241 142 208 255 173 239 159 174 156 80 200 30 246 193 134 240 71 226 43 83 167 196 180 195 155 177 141 57 92 107 150 216 231 26 181 47 97 201 123 214 242 172 106 151 89 194 187 176 160 54 45 250 102 178 249 76 251 115 48 164 192 254 81 229 228 149 170 186 252 245 233 219 175 152 98 188 101 140 35 206 110 224 185 65 79 78 145 99 122 120 227 135 143 202 121 88 243 158 210 217 16 126 146 95 166 133 105 25 253 128 138 125 211 198 169 36 232 238 84 28 21 37 209 244 68 184 70 32 24 103 44 74 212 171 117 130 19 111 118 39 40 82 100 94 22 93 27 42 157 162 237 189 215 191 29 34 14 69 38 116 236 64 18 183 218 108 132 85 33 58 67 179 221 104 144 77 190 31 147 199 41 124 66 148 220 7 10 182 234 8 46 96 248 17 225 53 20 15 109 161 207 113 59 87 11 2 163 52 127 23 235 12 86 4 13 6 75 247 72 3 61 153 5 137 50 112 60 55 154 119 63 168 51 114 129 > 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 0.18 18 -0.15 19 0.18 2 -0.18 20 -0.15 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 0.4 31 0.15 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 > 02F78F2300000001 > 45.0773 > 35.522 > 10498660 4 18410853261368968697 11089746 13 18410006650848901318 11552529 35 12685386204678761361 11796584 16 11311792639114877718 12107183 9 18115859712360344834 12403259 415 18337396031762049770 12596602 18 14490485183121697708 12670546 177 17561364010533070359 12769317 202 18266165163379162373 13103583 49 12179847156628309421 13402501 40 18408038511443944661 13464514 151 18339085882450180434 13583140 156 18262242247820708338 14123255 352 18334576836672136868 14251764 38 18340211889863418460 14739800 52 18265876099574977304 14848178 96 18408322164010921340 14931854 50 18272084942721210501 14950920 106 13623827024296260061 15003188 100 18411694426334676789 15183329 4 18410294675603194214 15196674 1 18413110576078787648 16989378 47 15553069644902955788 16994733 274 16734083684832514781 17780758 139 11458418046543969847 1813 80 12607401113438026019 18608769 82 18410015477164866083 193927 3 12463563019746278831 20281475 54 9007049167135564602 21033648 144 17701540851585950256 21033648 29 18339355391879937816 21279426 13 18411428280760630286 21401589 2 18260557710159746761 221357 26 18131348639591732921 22393880 68 18131626798626565022 22950370 63 8646771110168137814 23402655 69 18273495645728839244 23557571 272 18262527021152837019 23559900 14 18201145659245795753 2838139 119 18408878542627404812 312425 83 17630614414299806445 3472631 163 18199187274871272709 351380 180 18413106182263784460 4028521 119 18410008840833706015 474 4 18336826403466786019 5104073 3 18040719142829930458 5486654 36 9151175380840589599 56633871 153 8502363460890525625 5895379 119 17769368331748557321 5924683 9 12324252689142185777 6328613 192 18188501276259231060 7288768 16 18041853809461187337 7970288 3 11455590115981863101 9981440 41 18335699472546890115 > 433.38 12.92 2.91 1.13 4.2 0.3 -0.04 8.86 -3.99 -1.28 0.59 -1.15 -0.12 0.59 > 934.302 > 241.1 > 2 5 10 $$$$