8603445 -OEChem-04232401303D 42 44 0 0 0 0 0 0 0999 V2000 -3.1776 0.6536 2.5358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 -1.5517 1.3074 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6853 -0.5426 -0.4263 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 -1.9286 2.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5514 -2.2161 0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7859 -0.7123 -1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 -0.4539 0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6399 0.1406 1.2531 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 0.2126 -0.7102 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -1.7570 0.2102 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 2.2929 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 2.5798 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 0.8120 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 1.2970 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -1.7383 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -1.8210 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -1.6718 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -1.9492 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -2.0343 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -2.0985 -2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7425 0.9293 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5376 1.4246 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 1.5688 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 2.5887 1.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 2.7327 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 3.2427 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3236 2.5316 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 2.7843 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 2.7314 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5956 3.4644 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 1.3181 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5899 1.1282 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 0.6906 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 -1.4983 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -2.0046 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 -1.9773 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -2.1864 -2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4831 -2.2718 -3.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 1.1993 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 2.9992 2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 3.2413 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6683 4.1482 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 8603445 > 1 > 1 634 633 323 644 183 45 118 191 527 648 157 124 197 507 492 269 249 350 666 321 626 551 518 161 262 129 187 475 534 210 685 419 70 19 125 523 101 222 341 562 81 474 355 140 259 561 109 38 383 699 628 7 599 3 143 163 40 575 279 117 247 594 2 415 90 107 536 186 15 18 476 80 399 251 408 452 353 464 170 246 457 348 4 231 216 135 53 99 560 5 362 21 339 132 577 412 563 98 103 374 274 33 295 266 236 51 692 543 391 579 111 30 337 214 242 538 92 120 13 180 116 72 168 65 188 36 510 25 313 294 139 331 224 593 495 378 479 176 16 208 459 504 85 179 20 252 430 64 142 159 330 285 60 304 199 115 300 260 650 28 155 189 424 481 674 71 390 148 6 83 381 59 310 209 172 44 8 11 671 675 79 149 50 12 35 78 201 630 500 574 27 618 233 311 182 46 229 205 193 572 52 29 10 470 296 68 48 237 133 152 253 258 549 112 88 694 105 57 181 185 34 76 141 207 95 146 84 544 570 327 293 56 42 9 217 22 55 49 61 397 588 91 31 477 37 86 17 43 241 150 47 114 > 35 1 -0.18 10 -0.76 11 0.06 13 0.63 14 0.25 15 -0.01 16 0.2 17 -0.15 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.01 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 1.45 33 0.42 34 0.15 35 0.15 36 0.42 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 5 -0.65 6 -0.65 7 -0.65 8 -0.79 9 -0.7 > 6.6 > 10 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 5 9 11 12 13 14 rings 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0083473500000001 > 41.0201 > 50.787 > 10498660 4 18266454485176479956 10670039 82 18412553123936804196 10759866 29 18333446543462026256 11221954 11 18268155257633764460 11578080 2 17023450946372874679 12156800 1 16975118785958784113 12596599 1 15912176846472077925 12633257 1 17901944136753943920 128993 33 17985556541506362457 13122387 1 18411417306687230780 13224815 77 18337956688266264393 13583140 156 17605560929158386803 13994607 96 17824558575782100436 14114207 22 15458092987875030472 14251751 93 18412268311696605876 14251757 17 17489595601660959400 14787075 74 17897440816663762819 14840074 17 18337125560987917229 14955137 171 17842010067815790043 15183329 4 18261685822628809590 17492 54 18266159794954541677 17921350 177 17611183758983136716 18981168 100 17628352680210869095 19315092 285 16879320459655620339 20715895 44 17829306014168737141 21623110 236 18339653333756232985 21857420 4 14972304574236458845 21864079 5 18339369539280599340 22749437 52 18126548034238125480 23114952 82 17488478385513656703 238 59 18052796096961094604 2637199 183 18271539649477757588 35225 105 18271792554074098732 392239 28 17967827075322044891 469060 322 17751360813803323065 5081480 168 16911742635191313462 5895379 119 18200873955782991024 6287921 2 17915757374553547943 > 506.22 8.28 3.79 2.09 3.53 1.4 0.57 2.89 -0.42 0.76 -0.46 -0.26 -0.53 -1.71 > 1050.792 > 289.2 > 2 5 10 $$$$