4206632 -OEChem-05251312103D 62 64 0 1 0 0 0 0 0999 V2000 -7.5672 -2.2824 0.3437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -2.5887 -1.6836 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 1.5963 -0.3644 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 1.9194 -1.9817 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 -1.9828 -0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 0.5754 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 2.3359 0.7242 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 1.8512 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 1.3676 0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6883 2.6725 1.5625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 2.5028 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 1.7928 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 1.6155 -1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 3.1612 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 1.9857 -0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 2.7500 0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 2.2319 0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4589 3.7128 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 0.3971 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0506 -0.9574 0.1817 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5232 0.2629 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -1.1433 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 -0.2635 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -0.5384 0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -2.4090 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9822 -1.6168 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5879 -1.8917 0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 -2.4310 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -2.2945 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0444 -2.9496 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -2.7277 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -3.3825 1.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -3.2718 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 2.5179 2.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4163 3.7292 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 2.2120 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2771 3.5514 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 2.1181 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 0.7435 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 0.5565 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 1.7914 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2094 3.0422 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7973 4.2261 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1689 2.9231 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0865 3.3519 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 1.8103 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 1.1396 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5868 4.2152 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 4.1925 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3222 3.8859 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -1.0149 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -2.1260 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 -1.0971 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0836 -0.3708 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6640 0.3802 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -0.2041 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7268 -2.5269 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 -3.4870 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2581 -1.8671 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8889 -3.0614 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6559 -3.8100 2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 -3.6142 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 31 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 15 2 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 9 47 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 24 27 2 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 4206632 > 1.4 > 44 129 94 190 183 204 289 51 86 292 212 251 209 177 268 13 10 308 327 78 323 239 322 52 2 91 242 201 148 300 184 232 230 87 57 69 106 315 270 259 326 102 110 179 257 117 224 253 187 85 155 127 295 42 265 335 196 65 26 98 61 301 319 260 73 329 64 211 109 294 93 277 331 70 269 37 311 309 112 82 81 283 163 344 279 145 72 97 89 153 272 250 128 213 174 291 237 114 228 123 325 342 176 66 197 223 170 290 83 33 29 135 245 140 119 332 258 35 218 233 24 76 79 347 220 244 164 312 241 168 249 343 133 303 48 21 173 317 107 216 248 75 169 40 247 56 299 32 282 158 121 222 193 307 43 92 236 240 314 304 4 186 175 321 67 334 271 167 341 320 149 171 122 58 88 178 138 25 180 71 9 46 234 219 7 276 254 77 120 162 105 74 288 340 139 166 23 297 165 1 192 146 266 316 214 280 281 278 22 99 20 252 194 229 275 200 273 264 328 338 188 172 157 203 100 136 113 14 62 346 227 199 108 54 256 47 336 45 205 246 305 103 191 261 142 152 306 147 318 111 63 104 313 3 226 116 296 18 293 95 287 6 131 38 262 125 238 115 5 298 31 198 215 80 126 202 53 243 286 15 284 207 17 55 151 16 49 182 333 8 41 19 267 59 143 12 339 11 141 36 185 28 235 302 39 337 132 324 150 60 345 231 84 50 101 160 130 225 27 208 124 255 181 189 159 210 34 90 285 217 134 310 118 137 144 221 96 330 263 68 161 154 206 274 195 156 30 > 40 1 -0.18 10 0.27 11 0.27 12 0.3 13 0.3 14 0.27 15 0.57 16 0.3 17 0.34 19 0.57 2 -0.18 20 0.34 21 0.08 23 -0.15 24 -0.15 25 0.08 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.18 32 -0.15 33 -0.15 4 -0.57 47 0.37 5 -0.36 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 7 -0.81 8 -0.66 9 -0.73 > 12.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 6 21 23 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 7 8 10 11 12 13 rings > 33 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 004030280000002C > 88.8685 > 45.688 > 10290309 65 18124863814733291881 10316853 100 18335985371450301562 10838868 158 17608388044210848243 10864689 126 18051978022018904750 11578080 2 17024852794029260631 12925494 130 18268987584195697761 131258 38 18040985212682616338 13383668 40 18409726271658576959 13402501 40 18409167739855158178 1361 2 18188778378315889668 13617811 41 18116436023819997205 14415360 78 17758668950626225917 144659 178 18047757280057921013 15001296 14 18200027494305592391 15264996 151 18187927240050700267 15347590 135 17916860360816045152 15721738 202 18272374170192447091 15927050 60 17839177755800322516 15968369 153 18200025282492218074 16067689 302 18196940079532041119 16664035 1 18124033701451276537 19301679 30 18335994155597146273 20721686 56 18336828710170783483 20764821 26 17901393612083160383 21197605 99 18340488966967528846 23559900 14 18410285952567613001 3298306 158 18339920523339018225 338550 245 18336264639093299644 354706 132 17604441682177426358 373842 8 18119251907400570555 392239 28 18410860923495744282 42626532 9 17338187133430054111 4394409 98 16311304729573217709 444735 86 18338784715243563723 463206 1 18196936784764032619 469060 322 17458350684807565694 484989 97 18409174311888512922 5265222 85 17833274503235395732 5309563 4 18411418376065333784 56638632 33 17826783742593390834 5776283 40 18121793983032662724 59755656 215 18335416928660736163 86090 222 18336265763963203403 9896288 288 17628077785709703104 > 644.44 14.66 5.46 1.32 10.55 0.4 0.18 -6.25 -1.06 -1.07 -1.03 -0.49 0 0.78 > 1330.183 > 370.3 > 2 5 10 $$$$