645320 -OEChem-04182408523D 61 64 0 0 0 0 0 0 0999 V2000 -3.6005 -5.4765 -0.5745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 -1.6848 1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3661 -2.1832 1.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9859 3.8502 0.2259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 0.4943 1.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -1.8221 0.6148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4129 -0.5327 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 3.5498 -1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 4.7689 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 4.9071 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 5.7095 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 2.6526 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 1.7190 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 0.5265 1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 0.0634 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3529 -0.6673 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8176 0.4152 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 0.9009 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -0.9517 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1088 -1.4056 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 1.2824 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 -1.4561 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 0.7810 -1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 -0.5850 -1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 2.7554 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -2.9113 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 -1.5056 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -2.8464 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6515 -1.0917 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 -3.8034 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 -2.0487 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2834 -3.4044 -0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 3.1559 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 2.8487 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 5.3092 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 4.2476 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0414 4.8126 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3752 5.4094 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 6.5981 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3533 6.0455 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 2.9380 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 2.1332 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 2.2303 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 1.4325 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -0.1065 2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 1.5424 2.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 1.9627 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4653 -2.8132 0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 0.4108 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 1.4412 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9741 -0.9523 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 2.9601 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 3.2715 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 3.1980 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4977 -3.1223 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 -3.2587 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7774 -3.4960 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0423 -3.1782 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9152 -0.0383 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6072 -1.7381 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 -4.1390 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 6 48 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 7 49 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > 645320 > 1.2 > 12 278 205 97 58 221 16 152 241 10 186 258 253 127 98 259 216 271 107 48 254 86 304 303 230 63 244 99 45 214 213 57 283 187 277 184 249 273 18 223 265 202 143 233 209 269 8 167 245 23 124 197 285 170 301 199 185 276 295 291 188 204 292 226 130 7 137 148 6 227 69 119 80 222 217 141 302 286 297 53 228 262 195 298 14 284 238 136 109 65 79 54 250 114 191 149 40 150 220 290 94 95 139 177 162 51 110 21 113 239 88 166 242 1 218 133 120 293 84 73 256 171 32 183 75 176 294 132 26 252 31 193 229 281 207 212 87 268 27 121 15 156 129 83 117 72 169 168 131 161 93 81 160 272 210 25 70 246 300 270 194 174 247 135 181 232 203 280 211 49 126 224 175 66 235 153 165 142 82 163 106 234 264 189 41 190 112 140 134 266 116 102 201 178 44 260 91 90 257 279 182 243 115 50 36 76 196 275 20 38 225 30 128 74 2 118 56 122 179 111 251 299 172 104 17 240 288 151 125 155 159 42 208 219 103 282 96 37 147 46 3 105 60 9 289 164 180 35 55 78 89 101 61 263 108 33 154 19 237 200 92 68 47 34 24 138 146 145 261 215 248 5 206 158 22 274 43 64 236 52 62 28 287 77 11 198 39 173 71 4 67 157 296 231 13 144 192 29 255 100 59 267 123 85 > 39 1 -0.18 12 0.27 13 0.3 14 0.44 15 -0.12 16 0.69 17 0.03 18 -0.18 19 0.12 2 -0.57 20 0.62 21 -0.14 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 0.14 27 0.12 28 -0.15 29 -0.15 3 -0.57 30 0.18 31 -0.15 32 -0.15 4 -0.81 47 0.15 48 0.37 49 0.37 5 -0.66 50 0.15 51 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 7 -0.55 8 0.27 9 0.27 > 9 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 1 7 donor 5 4 8 9 10 11 rings 6 17 19 21 22 23 24 rings 6 27 28 29 30 31 32 rings 6 6 15 17 18 19 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0009D8C80000000C > 85.8726 > 45.712 > 10169797 241 16888630256731893243 10940486 97 17903620896708992722 11115154 58 18264484156862092415 11763715 3 18193017003856016868 11991303 11 18193839241597144093 12788726 201 18334285470849889601 13540713 4 17916847063881606784 13540713 5 17969774186282777730 13690498 29 18341898488912509702 14068700 675 18262233455795637876 14251757 5 18410284792851862733 14347332 77 18411981360351658470 14681490 219 18336826514814396869 15276724 80 18410020918329695793 15705408 1 17760914539757887245 15878777 1 16336434532109904985 15950262 2 15360771551001160085 15968369 26 17328007184927890877 16090146 7 17625265212763132936 16991981 162 18337381652686628109 16994733 274 15069163629715749879 17909252 39 18269834392526412176 19311894 1 18266744580306223108 20775438 99 17910350075016270053 21033650 10 18259982652166120570 23559900 14 17907847759209596439 244849 19 17630581514934975016 24771750 20 16891459321703578837 25223398 141 18129933491255295374 255183 451 17982165931911124567 2838139 119 15720216435646884894 3388396 114 17901411179059006492 340366 18 17687740541511384874 4046055 25 18337955713530455941 4353968 344 18338525239959872772 57527585 21 17679897995885584828 6898599 12 18337677395291657236 70251023 43 18341053041853956144 > 628.75 13.97 7.85 1.55 11.45 7.41 0.33 -9.38 -8.08 -15.47 -2.19 0.48 0.19 -1.15 > 1340.773 > 351.1 > 2 5 10 $$$$