24508594 -OEChem-05092414113D 50 53 0 1 0 0 0 0 0999 V2000 2.4207 0.5971 -3.3206 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3665 0.1727 -2.4615 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 1.9326 -1.8236 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2307 -2.1029 -1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3182 -0.5090 -0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 -0.1645 0.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 0.2126 -0.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -1.1908 -0.5406 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 0.7567 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 0.9405 0.1067 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5044 -0.3997 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -0.9272 0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -1.7277 -2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -2.2433 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 2.2477 0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -0.5221 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 3.4000 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 2.2987 1.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -1.5986 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 4.6031 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 3.5019 2.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -1.9039 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 4.6540 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 -2.3511 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -0.1714 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -2.9750 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 -3.4161 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -3.7282 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 0.6137 -2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 0.7608 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 1.6095 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 0.9607 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -0.1542 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 0.3885 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -0.1582 0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 -1.0713 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 -2.5271 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 -1.6299 -3.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 -2.5258 0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3458 -3.0599 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 -0.4624 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 3.3738 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 1.4290 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 5.5004 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 3.5432 3.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 5.5911 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 -2.1541 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -3.2400 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -4.0017 3.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -4.5585 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 41 1 0 0 0 0 7 16 2 0 0 0 0 7 25 1 0 0 0 0 8 22 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 24508594 > 0.8 > 1 45 55 75 122 24 133 114 9 121 110 135 128 16 88 109 81 56 82 98 18 129 71 27 36 17 136 93 30 92 59 51 91 119 21 11 79 111 131 44 134 116 7 105 53 2 37 104 127 132 35 137 89 72 96 60 86 57 26 65 61 64 54 12 70 138 97 58 4 120 25 6 100 48 108 95 115 106 52 43 107 3 34 50 74 78 76 90 69 32 94 8 126 112 80 117 125 113 40 99 63 84 83 77 87 102 33 13 5 22 10 29 41 23 118 124 68 123 38 31 66 47 130 15 46 19 20 73 49 67 14 28 39 85 42 62 103 101 > 38 1 -0.34 10 0.51 11 0.27 12 0.27 13 0.28 14 0.28 15 -0.14 16 0.41 17 -0.15 18 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.31 23 -0.15 24 -0.15 25 0.48 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 4 -0.56 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.87 7 -0.62 8 -0.62 9 0.27 > 7.2 > 9 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 16 cation 3 7 8 25 cation 6 15 17 18 20 21 23 rings 6 19 22 24 26 27 28 rings 6 4 5 11 12 13 14 rings 6 7 8 16 19 22 25 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0175F8B200000001 > 80.6798 > 45.851 > 10764073 3 16021613360635981393 10940486 97 17547865053235159318 11049842 53 16904701285196175438 11421498 54 18410859841127114270 11552529 35 17763438648545299602 11578080 2 17901910150741391540 11763715 3 18269546161513313298 12160290 23 17485927428764869833 12293681 160 18191886706361267238 12553582 1 18202563986617265343 12597179 24 17333368403272245625 12788726 201 18196375806163261521 13009979 54 18193550069432624442 13149001 5 17906189690440368005 133893 2 17169855287925369046 13911987 19 17389134366064619972 13965767 371 16174537517961310744 14068700 675 18118383082423535682 14784336 7 18407764729575950490 14787075 74 18339068380848443362 14932702 115 17105130628658682975 15484559 13 17117165935040604397 15842332 3 17974304118254211194 1813 80 17846219994574206455 18603816 31 15611248987715845790 19319366 153 18187644777258664415 20505436 4 17616575806992456612 20567600 347 17121965290141665541 20600515 1 17703777141993551211 20642791 105 17472404466588487345 2132832 1 18116701916359536298 23598288 3 18122919629024179673 238 59 17095532772685253782 238918 7 16756067684372609771 266924 1 18190473657388176464 376196 1 15358262730936369495 57359948 33 17173444244703927143 6669772 16 17835223920313608704 6992083 37 17252307505677704320 7471813 234 18263071141916631670 86090 222 17541379476920166259 9841814 1 18130213973941371759 > 549.19 7.78 5.87 2.81 5.83 5.73 1.22 -9.29 4.13 0.88 -4.1 -2.43 0.24 -4.15 > 1193.434 > 299.5 > 2 5 10 $$$$