71180274 -OEChem-04262400473D 52 56 0 0 0 0 0 0 0999 V2000 -4.2711 0.6116 -2.3417 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7972 -0.7915 1.5981 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 -2.2023 0.8688 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 1.5381 0.1406 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 0.1159 0.5791 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 -1.2475 0.3062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 4.6455 -0.5994 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 -0.8200 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0019 0.4731 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8644 -0.9285 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -0.4734 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 0.6217 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 -1.9261 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 -1.7488 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -2.3682 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -0.2790 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 1.3017 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7934 -2.3750 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0014 2.4469 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 0.2636 -1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5620 -0.6358 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 -3.5075 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9307 -0.4503 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4946 0.4494 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4989 -1.2592 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 2.4900 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3968 0.0924 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9855 -3.4813 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6991 3.5404 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7645 -2.3394 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 -0.0175 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9944 3.6098 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 4.6513 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 1.6208 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0235 -2.9347 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3976 -2.6159 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -2.9920 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 -3.3223 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -1.5972 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2204 -1.0547 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 -4.3937 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8573 0.8719 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 1.6703 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4623 0.2371 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -4.3489 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 3.5780 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5525 -2.3070 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2025 0.4062 -1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 0.7407 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3735 -0.2357 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9116 3.6660 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 5.5470 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 9 1 0 0 0 0 4 17 2 0 0 0 0 5 10 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 25 2 0 0 0 0 7 29 1 0 0 0 0 7 33 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 18 22 2 0 0 0 0 19 26 1 0 0 0 0 19 29 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 28 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 24 27 2 0 0 0 0 24 42 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 30 2 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 33 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 71180274 > 0.8 > 1 142 173 241 221 81 133 124 254 27 217 212 190 233 143 164 94 134 236 178 89 194 247 45 147 240 170 195 55 156 222 88 57 189 229 207 122 155 19 193 62 228 80 149 93 166 52 192 249 191 210 186 17 148 114 197 104 126 206 141 176 60 138 163 4 185 162 144 96 184 167 172 248 135 18 7 183 85 242 224 196 223 118 235 107 255 116 91 231 56 177 151 187 90 145 98 47 21 199 246 95 64 44 174 152 11 204 82 257 137 73 51 243 87 146 103 121 203 43 168 76 188 59 181 79 150 125 252 48 5 226 208 24 127 211 77 253 53 120 35 92 71 101 214 117 108 112 119 83 154 234 63 131 256 33 67 26 37 109 258 74 153 20 158 58 220 42 29 213 54 115 244 12 180 61 25 175 159 86 157 140 136 198 250 69 6 215 225 40 106 113 129 216 169 13 32 238 165 78 111 139 41 99 237 202 22 30 2 68 245 65 39 182 239 251 179 9 31 130 72 201 128 100 3 66 205 97 200 8 161 218 23 10 123 160 50 171 102 230 34 49 16 105 28 209 110 84 14 132 15 219 70 46 232 75 36 38 227 > 43 1 -0.19 10 0.41 12 -0.15 13 -0.15 14 -0.15 15 0.51 17 0.62 18 0.17 2 -0.19 20 0.19 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.17 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.87 30 -0.15 31 0.14 32 -0.15 33 0.16 34 0.15 35 0.15 36 0.15 37 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 51 0.15 52 0.15 6 -0.62 7 -0.62 9 0.31 > 5 > 10 1 3 donor 1 6 acceptor 1 7 acceptor 3 3 5 10 cation 3 4 5 17 cation 6 16 20 21 23 24 27 rings 6 4 5 8 9 10 17 rings 6 6 18 22 25 28 30 rings 6 7 19 26 29 32 33 rings 6 8 9 11 12 13 14 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043E1FF200000001 > 108.946 > 50.92 > 10050765 1 18265894838586334963 10290309 65 17690288526707629584 10411042 1 18194117422281249746 10675989 125 18268431407506085144 10816530 90 18334011731468215088 11377469 6 18058726875956188123 11386260 185 18337093619564168053 11621639 179 18042672924086117557 12166972 35 18059574655134342235 12788726 201 17757839918715613482 13008946 119 17624700454750494560 13533116 47 18202281428675825936 13540713 4 18116160037605691051 1361 2 18272088280074232286 13757389 114 17480315469840430128 13782708 43 18113334215945826979 14068700 675 17987795202962166778 14117953 113 18340490058807068092 14415361 349 17632574964224297782 14790565 3 17331124897694770848 14840074 17 17775279418203567719 14849402 71 18409177605880372985 14931854 50 18262535710641453558 15198563 99 18123477068692926924 15328829 1 17632027385435926291 15400415 2 17763465419340731848 15439362 3 18267024045596746920 15475509 8 18127701430414833723 15927050 60 18052540155918392662 15968369 26 18263363767276938572 16988056 13 18408317796441034604 16994733 274 14996573866800404214 20642791 35 18408881858521544450 21033648 29 17458613524585303477 21049683 271 18187657898303918220 21365058 113 18338525131509127628 21781055 127 16486712294519226027 21792961 116 17968666999675706530 22311459 1 18339080393925607443 23559900 14 18411132571481507490 23569943 247 17486211120008886135 23576562 1 18335978749227962431 244849 19 17750249143560697195 24771293 8 18200859752268121266 24771750 20 18117291456692916332 249057 25 17560809818919844705 3534868 343 18119259355195849422 394071 54 18341606036410561874 4017518 198 18057324110585685300 4093350 32 17418379112305826032 4144715 1 18187369878683362737 437795 51 18260551138427545915 4403749 210 9509731585440486422 5081480 168 18262224560659554541 5385378 56 18339361988770785201 54076057 127 18339651152192181715 5912855 24 17985257732759583615 6669772 16 18268428113276023548 9962374 69 18272360993254264599 > 639.67 17.95 5.02 1.33 26.51 5.32 0.35 -6.57 3.98 -12.52 0.18 0.71 -0.3 2.23 > 1435.812 > 338 > 2 5 10 $$$$