60187902 -OEChem-04262400393D 58 63 0 1 0 0 0 0 0999 V2000 -0.9721 -0.6392 -0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6309 -0.6115 1.2985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5768 -1.5295 0.7141 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 2.2598 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3102 0.5550 -0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7814 -1.6389 -0.5944 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.2207 0.7630 0.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 -1.4529 1.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 -1.2925 0.6715 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2403 -1.6819 -0.0142 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6591 -2.5466 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2444 0.1621 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 1.1003 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 0.6669 -0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9587 -2.4406 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 0.7179 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -1.5835 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -0.8546 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 -0.3822 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 -0.2620 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 -0.1666 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0060 0.6090 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0533 1.0219 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0830 -1.1613 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3483 1.0222 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7547 1.0429 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3661 1.1769 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 -0.9790 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0274 0.2035 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4394 1.8694 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 1.8900 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1882 2.3033 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3823 1.8589 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -1.9495 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 -2.2622 0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 -2.5522 -1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -3.5868 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 0.4522 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 0.2907 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 2.1223 0.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 1.1113 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 1.3439 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -3.0166 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7929 -3.1866 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 1.6309 1.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 -0.1413 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 1.6791 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 -0.7787 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5815 1.8034 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5807 -2.0851 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7842 0.7012 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5197 0.7431 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9367 -1.7429 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7063 2.1914 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 2.2282 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0378 2.9629 -0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6338 2.5953 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1802 1.8503 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 20 1 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 29 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 47 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 31 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > 60187902 > 1.2 > 1 136 38 95 105 126 39 134 114 100 89 130 31 121 122 90 115 77 93 81 92 43 82 24 88 103 125 50 23 75 110 127 55 48 18 76 61 109 91 78 135 9 8 87 5 119 12 98 129 83 123 107 137 60 102 74 97 36 27 26 67 19 45 79 113 53 101 99 71 17 6 108 42 124 51 132 120 63 117 7 29 58 30 133 72 69 84 65 37 62 68 4 64 22 20 40 35 10 73 52 116 96 54 56 106 44 111 33 28 25 59 46 2 49 3 118 15 11 94 104 128 112 32 86 47 80 14 70 131 57 16 41 85 13 66 34 21 > 41 1 -0.54 10 0.26 11 0.21 14 0.28 15 0.45 16 0.3 17 0.11 18 -0.15 19 0.54 2 -0.02 20 0.09 21 0.09 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.56 4 -0.36 47 0.37 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.69 7 -0.73 8 -0.41 9 0.21 > 8.8 > 13 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 acceptor 4 6 9 10 11 rings 5 2 8 17 18 20 rings 5 4 5 27 29 33 rings 6 1 9 10 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 039664FE00000001 > 79.2055 > 66.672 > 10029044 110 18333734602582170193 10429389 143 18259985989471799164 10533779 47 14707197800429380952 11146346 40 16056311860692434720 11315181 36 17988926661722365067 11374522 155 18189620613229809164 11386260 185 15769769191685828632 11456790 92 13695867034690339302 11578821 258 18335700504020062117 11607047 141 17532082796901174426 12089408 11 18413105044382527963 12592606 108 10015865383929994412 12664476 115 18260268539387501622 12758862 56 7997967951301583406 12838862 33 18340479054610134600 13383665 225 17916039991971122905 13553643 46 17095238129091180780 14216079 64 9007063461683374792 14444916 359 11815898955138122965 14537116 161 17703793639754414400 1454969 45 18272090487085372890 14675020 138 14634868639692817272 150020 25 17203609310975976502 15461852 350 16558457648819015717 15604295 49 18187359871520963269 15840311 113 18260551100437381438 15890870 6 18411984694106090700 16728433 281 18051968118769715001 16991971 28 15769773572162203161 1754911 235 18131072640745765196 17686467 74 18187645839032652717 17899979 19 18413111670905734001 1818759 1 12031788076146748613 195137 175 18343306942624151713 20105231 36 15985104128511723983 2026 5 10375603581231917692 21095086 128 11671779373452400517 21267235 1 9295290538646192482 21781051 124 11095879389317313924 21792938 703 15195279881143140989 21895431 317 10879721953106543436 23559900 14 18130777959466955371 23576562 1 17559666424899489897 24771293 8 18408888433905523549 335352 9 18273209808083480469 397638 26 13840270303250048097 3986486 107 16773530914936592728 4073 2 18408045096378201051 4169191 19 18410859845791320889 4403749 210 18334582382024465123 4516262 110 18335424595736580878 45377200 153 14692276396620911261 54039377 194 10087644801410050410 54583773 228 18341050821751405367 5937810 71 17988650636817281353 > 634.83 34.24 2.4 1.18 10.12 0.33 -0.08 -25.6 -7.13 -1.67 -0.3 -1.47 -0.1 -1.29 > 1401.226 > 340.7 > 2 5 10 $$$$