69689726 -OEChem-04262412583D 75 79 0 0 0 0 0 0 0999 V2000 6.4402 1.6103 -0.0271 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8830 -0.6037 1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 0.8897 -0.2127 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2397 -1.1310 -2.1451 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2812 -0.2206 -1.4506 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5206 -2.3501 -0.6178 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 -3.5713 0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1661 0.6530 -1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 -0.5435 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 1.6875 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 -0.1227 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 2.0717 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 0.1464 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 1.2676 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 1.2669 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0793 0.7544 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 2.3357 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 0.2138 0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 -2.3454 -2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -1.2407 -1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 1.3095 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 2.8909 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 2.3777 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0319 0.0721 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 -0.6271 2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0089 -0.9106 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0873 0.9606 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9673 -1.6098 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 -0.3202 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -2.4179 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9765 -1.7516 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.4338 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3607 0.6856 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -1.5272 0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 0.6001 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7506 -0.5074 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 2.6769 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0097 -1.2362 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3785 -1.3223 -0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -1.0199 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7616 1.2736 -2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 2.5967 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 0.2333 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 -1.0312 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9325 2.7850 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 2.5866 0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 0.8568 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0012 0.0297 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4531 2.2067 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 1.4877 1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -0.1169 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 2.7626 -1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -2.1190 -3.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -2.9750 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -2.9287 -3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.8985 2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 3.7220 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3373 2.8058 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 -0.5297 2.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8023 -1.0351 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 2.0096 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 0.8387 -1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9491 0.7230 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9420 -2.2648 3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7370 -2.5169 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 1.5596 -1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0007 -2.3762 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 -3.9565 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 -4.2379 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0887 3.4002 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 2.3043 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 3.1791 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -2.2745 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3226 -0.6904 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8332 -1.2298 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 37 1 0 0 0 0 2 36 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 5 29 1 0 0 0 0 6 20 1 0 0 0 0 6 30 2 0 0 0 0 7 30 1 0 0 0 0 7 68 1 0 0 0 0 7 69 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 21 1 0 0 0 0 16 51 1 0 0 0 0 17 22 2 0 0 0 0 17 52 1 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 23 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 59 1 0 0 0 0 26 31 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 31 2 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 32 1 0 0 0 0 31 65 1 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 66 1 0 0 0 0 34 36 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > 69689726 > 1.2 > 1 90 124 200 143 65 96 150 98 172 194 199 144 205 106 197 167 141 212 148 184 218 182 163 169 107 161 213 123 118 134 49 88 50 70 206 202 187 153 28 43 185 52 171 136 115 201 105 27 83 108 68 13 57 36 198 216 168 133 23 149 85 44 94 191 180 158 32 211 178 146 21 25 175 110 165 122 128 93 210 24 204 174 190 220 72 132 192 62 209 74 14 126 135 207 166 30 39 95 159 38 173 22 162 138 121 46 119 18 215 2 170 99 81 145 42 131 181 129 114 147 139 34 186 78 160 87 45 31 104 63 188 79 155 189 97 56 152 164 47 9 112 91 154 66 142 92 113 156 111 157 10 37 140 73 103 183 130 58 176 127 214 35 219 137 77 196 221 19 54 101 11 117 203 86 41 48 71 195 151 217 7 193 76 17 82 120 102 8 59 64 29 208 26 4 125 20 75 109 12 177 84 3 116 16 55 61 40 15 80 100 179 89 67 51 69 5 53 6 60 33 > 48 1 -0.36 11 0.27 12 0.27 13 0.37 14 -0.14 15 0.41 16 -0.15 17 -0.15 18 -0.14 19 0.37 2 -0.36 20 0.72 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 -0.15 29 0.31 3 -0.81 30 0.41 31 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 0.28 38 0.28 4 -0.84 5 -0.62 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.4 69 0.4 7 -0.9 8 0.14 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 7 donor 4 4 5 6 20 cation 6 14 16 17 21 22 23 rings 6 18 24 25 26 28 31 rings 6 29 32 33 34 35 36 rings 6 3 8 9 10 11 12 rings 6 5 6 20 29 30 32 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0427617E00000001 > 163.5399 > 50.784 > 10 15 18412828009805824541 10162869 55 17489583477569507037 10258939 38 18260265209570054873 10290309 65 18199465459322987774 10483366 6 8862947169263068239 11828532 37 16443925992992358297 12035758 1 18131067138649838185 13726171 33 17416116420924986296 13782708 43 18260834765604683219 13811026 1 18334013886740022594 14068700 675 15936411148089996717 14114211 68 18338812190998611380 14840074 17 17561363967552015040 14849402 71 17203048594738405041 14955137 171 17418381280784392893 16090146 7 15554176976885740839 18365409 1 15769198570641683589 19319366 153 18340476799494127254 23559900 14 18040437694757113949 24771293 8 16487253278907329521 3178227 256 18272937149894153617 350125 39 17988356070341921645 4093350 32 14692303819549732860 4339292 15 13984652617824194034 4340502 62 18334297556782657310 4353968 344 13118545309464665752 437795 51 18343302599916388944 6201320 82 15265632201571815042 9689198 14 13686301279344528659 > 745.38 21 2.96 2.1 16.52 0.2 -0.48 5.05 11.44 -2.55 0.29 1.24 0.51 1.53 > 1620.802 > 406 > 2 5 10 $$$$