9798666 -OEChem-09272321083D 43 44 0 1 0 0 0 0 0999 V2000 -0.6452 0.5143 0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7563 0.1915 -1.8134 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4525 2.6339 0.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -0.9493 -1.5329 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4483 -0.3859 1.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1611 -0.2869 -0.9208 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.5358 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1194 2.2854 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9672 0.2158 -0.6259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 0.0237 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 0.2860 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 1.2905 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -1.2093 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.5167 0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4868 -0.9926 -0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2651 -0.2299 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2014 -0.4837 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5773 -0.0686 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.8904 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0127 -0.5959 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4006 0.7171 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9218 -1.6384 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 0.9953 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 -1.3602 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 -0.0434 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 0.1717 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 2.1710 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 1.2568 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 -1.4820 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -2.0607 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 1.7804 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 -1.8955 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 1.0222 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 3.4026 0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6325 -0.2244 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3889 -0.5516 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 0.8926 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -1.8559 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 1.5540 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 -2.6696 0.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9673 -2.1788 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0727 2.2924 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4606 -0.6223 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 33 1 0 0 0 0 3 14 1 0 0 0 0 3 34 1 0 0 0 0 4 15 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 36 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 23 1 0 0 0 0 8 42 1 0 0 0 0 9 25 1 0 0 0 0 9 43 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 M END > 9798666 > 0.8 > 2 126 39 120 115 111 97 36 92 43 68 7 79 56 71 102 87 80 45 124 50 101 121 16 28 11 78 118 67 91 55 60 46 18 94 75 72 130 73 74 96 105 37 8 30 62 20 1 53 110 59 84 95 47 63 22 6 76 58 32 40 69 48 5 52 33 29 10 103 77 34 117 66 38 61 27 116 51 25 23 106 85 31 107 125 3 88 65 128 15 81 83 26 100 42 41 108 129 57 44 64 21 9 113 89 54 82 13 49 12 90 14 35 24 19 114 70 104 112 127 123 86 109 93 99 119 17 122 4 98 > 34 1 -0.43 10 0.34 11 0.28 14 0.28 15 0.28 16 0.66 17 0.71 18 -0.14 19 -0.18 2 -0.68 20 0.03 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 3 -0.68 33 0.4 34 0.4 35 0.4 36 0.5 37 0.15 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.45 43 0.45 5 -0.65 6 -0.57 7 -0.57 8 -0.53 9 -0.53 > 6.2 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 5 6 16 anion 6 10 11 12 13 14 15 rings 6 20 21 22 23 24 25 rings > 25 > 2 > 0 > 1 > 0 > 0 > 1 > 10 > 0095840A00000002 > 66.5631 > 71.126 > 10 15 14345799370713498774 10299344 5 17917994975263595451 10595046 47 18412826850644507722 10730089 173 18342458127477677329 10968037 39 18410011040168334299 11101153 10 18408608062746606693 11315181 36 18113903758467682433 11524674 6 14979952588636553405 12107183 9 17546728158380142682 12166972 35 18113622291554016100 12236239 1 18409166584519212601 12516196 113 17275381002115770680 12616971 3 12175606383224356226 13288520 33 18059852862247497505 13533116 47 18336261254902098794 13685833 64 12895353304737128494 13885169 127 13758085073211890243 14123256 10 18411699889785803744 14251764 18 18408886218440604042 14528608 73 18408886239873281306 14856354 85 16917068876175921333 14933364 13 18334014990683572514 15183329 4 18413108351391210466 15461852 350 14707219828503985930 1577012 14 18337392630538543080 15849732 13 17894914039937047679 17844677 252 18339649953833054080 18335252 98 18187372047114567011 20157964 124 18408605864619318410 20281389 69 17313098653416475094 20554085 129 15068612807774460921 21033648 29 16443337681235701436 21150785 3 18334576849842011630 21236236 1 18272653398933078857 21267235 1 18342457067480403459 21315763 28 18410573955714635458 220451 1 17489586749016164766 221357 26 18343580742235932560 22224240 67 12251903720185504416 2297311 6 17847059969786578305 23035841 295 17489586762101188699 23198884 109 18407759222810887075 23522609 53 17773620323776588257 23559900 14 18340761666951468817 23569943 247 17316475103476477906 29717793 49 18060706079054864334 3004659 81 18343582907353032650 335352 9 18343575241184380757 34797466 226 17560807649829886996 3545911 37 18260267455805730314 4073 2 17967820500518619666 4258327 124 16733849604144837334 4325135 7 18413671314208259350 497634 4 18409729517483149741 54039377 194 18058440076291487751 542803 24 18410009927676859186 54446538 1 18410292489280380152 59755656 520 17458622341420745051 > 461.66 21.22 1.71 1.01 12.46 0.76 -0.18 0.87 -4.26 0.88 0.22 -1.09 -0.08 -0.76 > 982.747 > 253.5 > 2 5 10 $$$$