9865515 -OEChem-05062406053D 50 53 0 0 0 0 0 0 0999 V2000 -4.6547 -1.6714 -1.5299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 0.9558 -0.4408 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9744 -0.0563 0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1828 0.4157 -0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 2.6352 -0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2101 1.7185 1.9863 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6784 -1.0524 0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -0.5063 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -0.3807 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7592 -0.7435 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 -0.2307 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 -0.9005 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.3494 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9192 -1.0190 -1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2006 -0.8653 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3856 0.0221 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 1.3473 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9794 0.8891 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 0.8314 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1459 -0.7879 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4355 -0.1730 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3709 0.9481 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 2.1150 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5374 -0.7288 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1499 0.1392 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8376 2.9828 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1066 -1.2007 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7236 -0.1443 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 -2.1539 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3216 -2.0362 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -0.6282 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9823 -1.1168 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 0.0707 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -1.1152 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8266 -0.1616 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -1.3217 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 1.6625 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 0.5968 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7578 -1.4857 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8617 1.6201 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 2.4644 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1455 -1.3580 -1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2334 0.1852 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 4.0143 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 -1.2798 1.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0591 0.6073 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2020 1.6865 1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6821 2.3352 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 -2.9621 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1024 -2.7537 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 2 37 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 38 1 0 0 0 0 4 17 1 0 0 0 0 4 19 2 0 0 0 0 5 17 2 0 0 0 0 5 26 1 0 0 0 0 6 18 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 28 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 27 1 0 0 0 0 21 28 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 2 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 29 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 9865515 > 1 > 2 231 645 241 204 96 103 83 450 647 216 235 60 315 683 327 348 23 354 554 186 499 460 161 31 29 685 233 338 548 193 3 649 651 20 609 1 247 503 37 160 489 8 286 95 478 236 624 136 463 690 571 284 549 76 635 246 109 227 115 165 100 568 300 628 180 53 282 308 166 516 406 248 44 258 10 421 239 534 457 87 679 442 223 524 6 102 77 34 230 428 263 349 650 369 432 205 252 416 274 187 221 215 680 210 242 17 574 127 395 244 65 225 13 641 106 251 377 42 370 5 494 9 224 183 80 275 75 64 414 441 110 94 11 245 113 7 155 168 488 108 660 259 261 125 280 314 228 85 401 22 176 254 622 264 28 265 673 66 89 19 556 330 341 321 220 179 21 438 674 18 > 47 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.54 16 0.12 17 0.72 18 0.1 19 0.31 2 -0.87 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.16 29 -0.15 3 -0.55 30 0.16 33 0.15 34 0.15 35 0.15 36 0.15 37 0.4 38 0.37 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.62 50 0.15 6 -0.9 7 -0.62 8 -0.14 9 0.51 > 7 > 12 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 6 cation 1 6 donor 1 7 acceptor 4 2 4 5 17 cation 6 16 18 20 22 24 25 rings 6 4 5 17 19 23 26 rings 6 7 21 27 28 29 30 rings 6 8 10 11 12 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0096892B00000002 > 113.2255 > 60.9 > 10075450 59 17913206465087956046 10280341 67 16701184063283037153 10299344 5 18410853269779607194 10391435 84 12607397815156311501 11135926 11 17774995770379204055 11315181 36 8862944988194817231 11456790 92 18413673517210341857 11638347 137 17967817158970376187 11719270 70 17489873739110627318 12089408 11 18272651277318999949 12144603 126 18343021134257612772 12236239 1 18272930574568015070 12592606 108 18408601478635101266 12717326 25 17748835115958022891 13422730 43 17775564261188485639 13533116 47 18335133233534333340 13914758 101 18273218581799586202 14294032 229 17774175491075306376 14344974 52 14548728514175562249 14347424 109 18411418445201515892 14444916 359 16805323279803580915 15131766 46 17979073018133853764 15183329 4 17489035937173000377 15301273 46 16153423948317974951 15419008 145 18341329985545769649 15419008 47 16588298388994263140 1577012 14 18272088357024421508 16991971 28 13912327871507603047 19301679 30 18267583504037032166 20105231 36 15936410035092145146 20554085 129 16343982503288394382 20812841 46 18261111876657198680 21049683 271 8142082057036021079 21130935 74 18188492509170676571 21150785 3 8718826491860103923 21360443 126 11095874974149137916 21591340 7 18131066052566542103 23081809 10 18271240641964542582 23389318 12 9079113345790614169 23569943 247 17895740812615384250 246663 6 16370445544470586798 24893992 56 17775563178709183331 2747138 104 15791730819421864829 2835820 82 18189049790648904626 3092352 35 18342174484471410215 437795 160 17060044995785755967 437795 51 16949998110924155450 439807 62 17458062643643400106 44880568 143 12607142694062233451 5381727 24 18342458158803620831 5470011 282 10159702382684603673 6201320 215 17489027033753464257 6698420 124 18113624499509448505 99344 41 18059858367541652911 > 581.63 32.65 2.15 1.35 13.18 1.18 -0.11 -4.29 -9.19 -4.98 0.03 1.34 -0.19 -4.23 > 1278.317 > 309.3 > 2 5 10 $$$$