20923750 -OEChem-04242423543D 48 50 0 0 0 0 0 0 0999 V2000 -7.8980 -1.8450 1.6074 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5482 1.7853 2.3200 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 2.5504 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.3426 0.7247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -1.5852 1.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6424 -1.2301 -1.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -0.9122 -0.9045 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 0.0665 -0.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2038 -0.2972 -1.8689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.0444 -1.5362 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 -2.5373 0.8235 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0147 -1.7142 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2953 -1.6089 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3784 -0.8397 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -0.9074 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4365 -0.2894 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -0.8264 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9589 0.2835 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7615 0.9581 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4155 0.4515 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6199 -0.4065 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 1.5204 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5780 1.0752 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7824 0.2173 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6675 -0.7607 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8733 1.7196 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0073 1.6211 0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9988 -0.5615 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6017 0.6786 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5459 3.7811 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2708 -1.6749 -2.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 -2.7618 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3773 -1.4371 -1.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2307 0.7615 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 0.5883 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6509 -0.9808 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6975 0.1158 -1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -2.8069 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 -3.0051 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -1.7463 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4086 2.6535 -0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8071 2.6627 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4001 1.0927 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7862 1.6321 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6384 0.8470 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 4.2148 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3854 3.6740 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8440 4.4859 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 30 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 2 0 0 0 0 21 36 1 0 0 0 0 22 26 1 0 0 0 0 24 37 1 0 0 0 0 25 28 2 0 0 0 0 25 40 1 0 0 0 0 26 29 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > 20923750 > 1 > 206 85 158 125 34 229 289 251 153 274 286 236 220 44 168 235 19 181 105 272 165 152 259 64 277 186 30 304 227 124 123 176 213 187 222 299 191 71 166 126 223 257 7 32 296 200 231 307 303 63 189 288 132 154 252 214 90 273 298 31 205 74 245 40 247 276 43 306 29 94 130 146 244 45 243 269 134 21 115 128 28 122 219 138 293 11 263 253 271 47 201 265 305 256 131 178 157 50 250 254 26 302 155 46 209 283 172 297 163 267 20 270 164 121 279 56 14 199 39 161 170 192 23 177 295 203 188 84 284 167 18 193 241 258 285 113 110 86 65 197 294 144 239 162 217 151 207 73 282 96 169 91 117 264 49 190 87 69 51 136 148 280 2 183 101 57 266 48 119 278 1 182 262 249 68 129 156 140 127 112 66 27 246 17 248 147 81 291 139 234 82 212 72 202 159 24 8 53 15 260 92 184 175 62 36 228 137 174 133 230 208 10 108 35 224 75 116 210 13 180 52 9 301 218 61 3 99 145 135 78 292 142 98 150 211 185 196 107 221 204 240 77 255 198 226 143 287 42 171 118 59 80 238 12 225 88 5 76 16 22 25 6 233 300 70 58 54 195 261 89 38 103 308 120 33 179 97 109 60 37 41 93 100 215 114 55 160 232 281 79 83 106 141 104 194 95 102 149 242 290 216 275 173 268 67 4 237 111 > 40 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.12 17 0.72 18 0.12 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 0.08 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.18 29 -0.15 3 -0.36 30 0.28 33 0.37 34 0.37 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.57 40 0.15 41 0.15 45 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 8 > 10 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 16 19 20 21 23 24 rings 6 18 22 25 26 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F4566000000CE > 84.5223 > 50.747 > 10 15 18410573985436534707 10369192 42 17989210326773837231 10625338 86 18408321090248355736 106641 1 18041001773353250987 11456790 92 18336816517100833360 11524674 6 12107797328350727849 11991303 11 16343409678904025308 12120059 9 11026081342887298024 12643181 29 9583517607984342093 12838862 33 17822287943639642229 13540713 4 16807556276182196902 13540713 5 16880215556578521374 13560911 23 17385732396075135189 13668630 136 8358259246254839156 13673619 4 11530480039040417598 13685833 64 11746935391505418670 13782708 43 8286187358091113565 14251764 18 16877949351269899287 14598715 104 18340196414980160809 14767858 380 14620795985499152174 15064981 194 16629121181760162194 15183329 4 14333413354719763062 15328684 2 17240754043610143512 1577012 14 17704064110518237894 1768 4 17918277584027075339 18335252 114 16988841675127218024 18603816 31 12685101423426423057 18643901 69 10303815384632363147 20281389 69 18413108342632431734 21130935 74 18041842805112052731 21792965 270 18198908213017499016 22224240 67 18113902671192714146 23559900 14 9438532676695069743 23576562 1 14835540570722585561 3663271 9 17749106651968316683 4093350 32 18340486678177650274 4403749 210 18408318862130539583 5104073 3 17823134523931154571 5385378 56 18114175303696964986 5470011 282 9871746906542095514 5758199 1 18334014986304677027 58902169 19 14764343851698528120 59682541 35 18411143558625250011 636775 72 18410292514517986064 9689198 14 18343584040490792496 9953998 17 18412553120127243899 9962374 69 13695876986214167146 > 564.49 29.42 2.52 1.46 19.8 1.78 0.17 13.79 10.39 -4.37 -0.11 1.14 0.09 4.19 > 1208.077 > 313.5 > 2 5 10 $$$$