10782450 -OEChem-04192419503D 42 45 0 0 0 0 0 0 0999 V2000 -3.0014 -0.6382 -2.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 0.3269 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2816 -1.9591 0.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0795 -2.3163 -0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1728 -0.1379 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3791 1.4993 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.2412 -0.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 -0.6785 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 0.1760 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 -1.0139 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 2.7725 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9542 2.2299 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 -0.6077 -1.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 0.3511 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 -0.1496 -0.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1611 -2.7029 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5727 -0.1304 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 0.1975 1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 -0.3033 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9882 -0.1298 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 -0.0666 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 0.2300 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 0.3804 2.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 0.6770 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3952 0.7522 1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 2.7602 -1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4624 3.6347 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 2.9515 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 3.1358 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 1.8187 -2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5987 2.5237 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 0.6056 2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 -0.2878 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 -3.7523 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 0.3325 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3185 -0.5581 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0332 -0.2495 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2025 -0.3474 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 0.1822 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 0.4390 3.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 0.9668 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1141 1.1004 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 8 2 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 10782450 > 0.6 > 1 3 2 4 > 35 1 -0.57 10 0.4 11 0.18 12 0.18 13 0.4 14 -0.15 15 -0.15 16 0.47 17 0.09 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 6 -0.33 7 -0.18 8 0.11 9 -0.02 > 3 > 7 1 1 acceptor 3 2 3 8 cation 3 3 4 16 cation 5 2 5 6 7 8 rings 6 17 21 22 23 24 25 rings 6 3 4 5 8 10 16 rings 6 9 14 15 18 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A486F200000001 > 95.5259 > 35.8 > 10042902 136 14129637621990871529 10162869 55 18410294719259820449 10369192 42 15577548308300473420 11089746 13 17346875637267515969 11370993 70 16272209703988574654 11640471 11 17917441912836332657 11646440 116 18059584602489622393 11796584 16 15647048244485402193 11961588 58 15051442791745986961 12236239 1 17989768882648712079 12422481 6 18264203608669922200 12553582 1 18260821614467375516 12633257 1 18410007775650285292 13103583 49 17822308872224095425 13140716 1 18190176978432894834 13288520 33 14345794942090519955 13540713 4 17974001747939956534 13540713 5 18047188837120402950 13583140 156 16660629778544078535 13965767 371 17269793159791602433 14251764 38 16056884662303488704 14341114 176 15791735199929543958 14466204 15 18337388232318419649 14739800 52 16773498989495363210 14767858 380 9871745815077050818 14790565 3 18335430070907975020 14840074 17 18334576845488866144 14955137 171 18187656799145484068 15081414 286 18339930316143982654 15183329 4 16128381441271570426 15209294 21 17989203737455176211 15420108 30 18271239426985293223 15475509 8 18200053762963768172 15537594 2 17967525784083797802 1601671 61 18407763629531637822 17980427 23 17774999154159726972 19141452 34 18273209829010035454 20028762 73 18341891956558000863 20261772 1 18334856125821658712 20739085 24 18266470801625589470 21033648 29 18200578225040413136 21267235 1 17967531230444888826 21637258 2 14923937985469855704 22182313 1 18191863423095720934 23402539 116 16200428065989346073 23536379 177 16271927099498774390 23559900 14 14979412672703432092 23569914 2 15621953995978591912 23569943 247 18055637218260616758 23845131 108 17333652674689865640 25147074 1 18119811562812726734 2748010 2 18048024186705575678 2838139 119 15841549652415935617 33382 64 15357695267130782976 3472631 163 16414926240955936945 3493558 16 16128664062930671192 351380 180 16343703235512949384 4098825 35 13326312337894995275 465052 167 17603875502587387720 474 4 18342183271520336343 5104073 3 18264207087530206824 5265222 85 15936708020561737138 5385378 56 18270408174456062259 59755656 520 18131348605110857399 6328613 192 18200882889331492536 7226269 152 17988926669263007368 7495541 125 16660368103630366108 > 493.68 12.65 2.04 1.69 1.62 0.06 0.62 1.24 6.04 0.4 -0.68 -1.11 0.17 -0.56 > 1108.052 > 260.4 > 2 5 10 $$$$