10595354 -OEChem-04272400303D 57 59 0 0 0 0 0 0 0999 V2000 -3.7417 -2.2873 -0.1371 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 2.9460 0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3412 -1.5865 0.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8396 -0.1637 0.6911 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 -1.5722 -0.1527 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 2.2036 -1.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 -1.5620 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -1.4653 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1857 -0.2859 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.1897 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5357 -2.8040 0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 1.0551 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -2.8584 -1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 1.0144 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -1.6647 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 2.2566 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0895 -0.5811 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8422 0.7416 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -1.0852 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -0.1126 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 1.2518 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 1.7420 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 1.3497 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 -0.5674 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 2.1675 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9790 0.3459 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7139 1.7120 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 -2.4440 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -1.5505 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 -1.4181 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 -2.3401 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5572 0.5898 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 -0.3817 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 -0.1648 2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 0.6905 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1619 -3.7009 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 -2.8303 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0242 1.9505 0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1104 1.1350 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -2.9750 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 -3.7737 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3685 0.1173 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 0.9652 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 -0.7514 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6872 -1.8013 -2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0375 3.1533 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1177 2.3530 0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -2.4700 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2741 1.3873 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2901 3.0173 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4178 2.2261 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2932 0.6633 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1824 1.6629 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1596 -1.6281 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2147 3.2382 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0056 -0.0087 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5337 2.4229 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 22 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 48 1 0 0 0 0 6 16 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 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 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 10595354 > 1 > 1 147 175 5 157 110 86 9 210 160 189 213 41 82 159 180 204 120 137 11 34 135 18 195 154 3 97 75 21 83 148 2 165 182 212 145 17 127 103 81 44 87 72 179 119 48 196 207 93 107 101 106 39 171 116 7 218 29 220 74 162 214 64 24 219 42 140 183 26 163 8 111 56 22 209 40 16 109 36 200 33 187 185 128 6 78 190 105 193 73 126 43 60 208 4 161 216 99 136 108 112 211 201 117 31 58 172 91 221 104 199 139 186 132 20 30 77 124 118 141 32 198 85 155 84 92 150 65 15 12 113 206 94 96 62 35 19 70 152 138 197 90 61 53 100 14 173 10 52 205 144 47 134 67 102 174 27 50 88 63 122 37 115 133 49 142 143 23 69 181 164 28 38 156 222 76 55 59 217 192 89 95 166 46 98 25 68 54 178 57 123 131 149 188 51 129 45 158 146 191 80 121 203 79 215 170 151 194 168 177 184 13 114 202 66 176 130 125 169 153 71 167 > 32 1 -0.57 10 0.27 11 0.27 12 0.27 15 0.37 16 0.27 17 0.11 18 -0.12 19 0.47 2 -0.57 20 0.09 21 0.09 22 0.47 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.81 48 0.4 49 0.36 5 -0.87 50 0.36 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.99 7 0.27 8 0.27 9 0.27 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 17 18 19 20 21 22 rings 6 20 21 24 25 26 27 rings 6 3 4 7 8 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 16 > 00A1AC1A00000001 > 59.3169 > 55.844 > 10 15 18334296470076492139 10753850 27 10231759981370621454 10904742 90 18408603678406949320 10906281 52 18271250426643957883 12596602 18 17821443539092291211 12633257 1 16153714241047452838 13402501 40 18272646818921459243 13757389 114 18128815429036527679 14257110 125 18411418406456541860 14341114 328 18113890555216410770 14394314 77 18411423878193233849 1454969 45 18341324561460198583 14840074 17 17917137335104053829 14931854 50 17346886641575089480 15357212 105 17343242730986588065 15510800 12 12107775273661728784 15575132 122 18410852161925782924 1577012 14 18335977649726688234 15961568 22 18409730642711846892 16992610 120 18115039597678084468 19611394 137 18116163327529489059 20511986 3 17894904088851198359 21033648 29 17988627636792176738 21133410 127 18188491255736935876 23559900 14 17766839421236505103 23569943 247 8358248251551064029 335352 9 18412256256419848685 34797466 226 17703792471079711063 4073 2 18187650218950385594 4169191 19 18410853236095452989 46194498 28 17702673120940226478 5104073 3 18194968435960122595 57527585 21 17344049785643731581 5758199 1 17821729464330060880 5776283 40 18270684311490239080 5911458 16 18114188592457550380 59682541 52 16917078729147371142 6438161 24 9367341522486637869 7808743 9 18341044211992162258 9689198 14 18335146423194042654 > 523.98 20.76 3.14 1.07 19.28 0.32 -0.24 -17.06 1.78 1.15 0.5 1.69 0.27 -1.26 > 1094.814 > 296.7 > 2 5 10 $$$$