60607991 -OEChem-04192414263D 61 63 0 1 0 0 0 0 0999 V2000 -3.6654 0.4334 -1.2701 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 1.2222 -1.2502 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9329 1.0922 -1.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1045 -0.4680 -2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 2.1056 1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 -0.3618 0.2475 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 2.1263 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 -3.6125 -0.8289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -1.2063 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 0.4941 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -2.1128 1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4581 -0.3878 2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -1.3035 2.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 1.6783 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 2.9645 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 2.7472 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 1.5240 0.9135 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2707 3.5836 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 0.2082 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 3.0164 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 2.3685 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 -0.8029 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3877 2.5062 1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 -0.8265 -1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 -1.7124 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -2.6693 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -1.7597 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 -2.6456 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3066 -4.5616 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -3.6402 -2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2628 -1.8362 -0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -0.5809 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3083 1.1759 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 1.0859 1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9604 -2.7070 2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -2.8171 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 -1.0001 2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 0.2380 3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4538 -0.7016 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 -1.9795 3.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 3.4405 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7486 1.3073 1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 -0.2314 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 0.4039 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 4.5920 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 2.6908 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 4.0963 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 2.3885 -0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9315 2.7705 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1023 2.0808 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 3.4343 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -0.1246 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -1.7013 2.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7215 -1.7369 -2.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -3.3314 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1314 -5.2164 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -4.0504 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -5.2148 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3976 -2.6940 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 -3.8492 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6493 -4.4254 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 5 21 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 48 1 0 0 0 0 8 26 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 M END > 60607991 > 1.4 > 1 12 129 82 56 62 27 163 13 48 122 47 41 120 127 154 151 51 138 149 78 141 11 7 63 168 184 19 58 73 112 186 14 2 114 150 83 174 50 46 70 172 9 109 52 37 61 152 182 24 35 15 144 21 67 133 65 44 135 189 181 97 142 185 103 100 110 3 140 22 178 77 153 53 64 17 166 146 94 85 139 156 69 176 36 33 123 106 31 147 49 84 167 165 96 107 80 55 26 134 38 40 119 105 93 25 170 5 95 54 118 116 192 169 43 104 193 18 34 66 187 160 30 74 126 79 68 137 177 143 6 23 4 57 89 45 99 90 179 20 155 71 91 161 164 28 171 60 157 92 115 175 113 16 148 108 42 88 121 10 125 101 145 32 87 158 132 117 59 190 98 183 8 159 102 29 136 191 131 130 111 124 173 162 128 75 188 86 72 180 76 39 81 > 33 1 1.5 10 0.36 14 -0.02 15 -0.15 16 -0.14 17 0.3 18 -0.15 19 0.14 2 -0.08 20 0.24 21 0.57 22 -0.14 24 -0.15 25 -0.15 26 0.1 27 -0.15 28 -0.15 29 0.37 3 -0.65 30 0.37 4 -0.65 41 0.15 45 0.15 48 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.85 7 -0.73 8 -0.84 9 0.36 > 10.2 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 cation 5 2 14 15 16 18 rings 6 22 24 25 26 27 28 rings 6 6 9 10 11 12 13 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039CCDF700000001 > 62.1762 > 40.614 > 10190206 1 16675569135801585412 11828532 37 16662629915450890251 12128747 34 18196107560045279081 12422481 6 18339630244560436368 12539773 59 17346302847955541847 12596602 18 16414903257678820873 12788726 201 16539057534070971278 13122387 1 18411975823938497086 13402501 40 18334852814175169489 1361 2 18339905096470846455 14251757 5 16111502529221098646 14659021 117 16251097616500313742 14725015 67 16678376665158129125 161222 619 18337123327567811727 20764821 26 18335698394383017015 21133410 32 16888137293265342894 21796203 349 17682987709306377672 3493558 16 12022201069150270977 392239 28 18411693301395720582 445580 102 18334584537553799291 463206 1 18126829711252236541 469060 322 18341328994141852343 5081480 168 17344092709440893350 5309563 4 18336553801940130993 6433294 58 18122340181906065564 > 592.53 9.71 5.42 2.24 0.95 2.15 -0.64 -2.8 -3.9 2.24 1.03 -2.48 1.07 2.7 > 1203.635 > 346.5 > 2 5 10 $$$$