44528710 -OEChem-04192419333D 68 72 0 1 0 0 0 0 0999 V2000 -0.7991 -5.5999 2.7241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -7.5198 0.1209 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 6.4062 -0.3777 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -1.2518 -1.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 1.0530 2.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0276 -0.5835 -0.3535 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 0.3039 0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -1.5364 -0.4266 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3753 -0.8342 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 0.7409 -0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 -1.2477 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.7863 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2163 -1.3617 -0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3377 1.5165 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 -0.7111 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -1.0703 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4732 -3.0540 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 0.5265 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 1.4232 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 0.0996 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 -3.6030 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -3.8816 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 1.2475 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 2.3589 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 1.1149 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -4.9795 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -5.2582 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8585 2.6005 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6836 2.9862 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 1.7424 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1217 -5.8072 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1421 2.6779 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 2.9132 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 3.5734 0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6183 4.1986 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 4.8588 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 5.1714 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 0.2510 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 -1.0552 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 0.6995 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9515 -2.3305 -0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -1.0499 -1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 1.3711 -0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 0.7834 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2845 -1.4698 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -2.3716 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2454 1.6521 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3809 2.5219 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3653 -1.2986 -0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 -0.7754 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7697 -1.6869 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7185 -1.1692 1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 -0.0914 -1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 1.5658 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 0.7595 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 0.1516 -3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2128 -2.9653 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 -3.4967 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1952 2.6097 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 0.4182 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 -5.8887 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2138 3.7154 -1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8143 1.5080 2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0287 3.1677 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 2.1626 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 3.3397 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6752 4.4424 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 5.6164 -0.1899 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 37 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 23 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 58 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 24 59 1 0 0 0 0 25 30 2 0 0 0 0 25 60 1 0 0 0 0 26 31 2 0 0 0 0 27 31 1 0 0 0 0 27 61 1 0 0 0 0 28 33 2 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 62 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 36 2 0 0 0 0 34 66 1 0 0 0 0 35 37 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 M END > 44528710 > 1.2 > 2 395 439 73 41 173 153 491 283 19 190 144 501 496 205 343 152 292 508 122 251 165 69 502 267 243 392 75 248 262 6 62 488 189 12 24 78 276 231 419 60 312 411 322 321 44 157 186 85 490 249 156 105 475 339 63 412 118 84 252 127 21 500 447 121 50 463 338 336 487 181 47 375 3 80 256 415 315 345 52 34 109 4 298 528 404 132 535 354 9 204 494 461 381 164 48 287 472 378 296 396 347 188 116 106 126 254 420 180 397 65 215 269 38 200 365 94 473 456 72 90 55 506 282 222 230 25 512 64 293 418 158 459 42 195 303 35 202 433 409 95 40 513 485 102 421 10 227 43 53 224 13 245 149 278 70 323 423 58 324 353 166 168 219 81 305 308 33 340 197 130 57 271 223 103 89 532 478 294 54 128 76 270 11 112 326 516 83 155 93 18 139 265 97 30 517 221 288 401 328 218 140 213 142 26 14 82 387 129 216 258 117 206 37 96 297 1 46 51 268 143 379 400 115 20 5 68 377 104 124 280 329 16 113 318 8 98 210 226 > 46 1 -0.18 10 0.14 11 0.27 12 0.27 13 0.27 16 0.3 17 -0.14 18 0.3 19 -0.14 2 -0.18 20 0.28 21 -0.15 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 0.09 29 -0.15 3 -0.19 30 -0.15 31 0.18 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 4 -0.56 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 -0.66 8 0.42 > 9.4 > 8 1 4 acceptor 1 5 acceptor 1 6 cation 6 17 21 22 26 27 31 rings 6 19 24 25 29 30 32 rings 6 28 33 34 35 36 37 rings 6 4 7 8 16 18 20 rings 6 6 10 12 13 14 15 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 02A7744600000002 > 102.598 > 40.599 > 10290309 65 18269569263936292970 10675989 125 17911246018347564288 10816530 145 18115863177797448740 11007060 377 18342181071964116451 11227688 84 10807925003173956548 12788726 201 18266165322330616131 12988421 55 18261381205297793277 14068700 675 17686333574876974478 14659021 117 18268982257950473289 14856354 85 18268995465570988444 15326921 28 18411416202611422472 15400415 2 18339083670806448964 15439362 3 18269839727403256198 15513586 35 17170977025914561404 16114785 44 18341900718512473003 16990350 14 17979074886333694696 18393751 57 18336553729036697129 18470217 77 17982433099813020178 19304671 126 17415851201593122788 20691028 202 18410577245618023140 21033648 29 18337118873423144044 21133410 221 17558807710919789792 3418910 222 17618506923442751348 376196 1 18129667374417205270 4144715 1 18338241582991841750 44249763 50 17631999941017618268 4616759 239 18199454640980273048 508706 21 18129932511765641664 5219985 13 18340209578980855861 550186 72 17834679670869164852 563151 97 18339918209026898837 6086070 43 16602093657384533493 6371380 46 18195541285692088614 6376802 90 18341621438580503766 6695519 79 18053978124243801955 6697151 62 16891720434551179181 6700243 42 17550712062727674804 9555976 147 18263073483454198576 9896288 288 18334584567840662675 9981440 41 18336274431761029697 > 736.21 16.59 11.35 1.66 47.12 9.73 -0.44 -27.8 -3.46 -22.31 -2.48 -0.43 1.39 -0.18 > 1570.082 > 410.5 > 2 5 10 $$$$