24867472 -OEChem-04252406473D 50 53 0 1 0 0 0 0 0999 V2000 3.9751 0.1061 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 2.4011 0.9767 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 -1.0113 1.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -2.3834 -1.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7394 0.7158 -0.2981 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 -0.5757 -0.1793 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 -2.1961 0.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 2.9048 -0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8709 0.6166 -0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 2.7232 -0.2729 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1932 -2.8128 0.3341 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 1.2647 1.0172 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2024 1.0984 -0.3649 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6729 0.0056 1.1824 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0769 -0.2884 -0.2523 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3667 -1.7261 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 1.5648 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2421 -0.5583 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 0.7446 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6872 1.3709 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -3.5608 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 3.3962 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 1.2092 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2345 0.1489 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5751 -0.6257 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8766 -0.0604 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5576 -1.6094 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8593 -1.0440 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 -1.8184 0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 1.4148 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 2.0191 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5354 0.1373 1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 0.3205 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 3.1842 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -1.7971 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -1.4332 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 -1.5576 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0395 -3.9324 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -3.5622 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2075 -4.1950 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 -0.3921 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 4.4768 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 1.7846 -1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 1.9175 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 -0.4717 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6199 0.5342 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -2.2064 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3520 -1.1977 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4406 -3.3746 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6593 -2.9649 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 14 1 0 0 0 0 3 35 1 0 0 0 0 4 16 2 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 37 1 0 0 0 0 8 17 2 0 0 0 0 8 22 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 41 1 0 0 0 0 10 20 1 0 0 0 0 10 22 2 0 0 0 0 11 29 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 17 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 M END > 24867472 > 0.8 > 1 155 260 101 112 271 262 175 216 74 214 114 85 122 120 115 107 217 45 239 181 173 176 126 69 288 136 79 226 150 76 215 263 49 227 64 128 275 261 68 248 198 153 274 10 291 14 109 267 231 82 245 223 199 42 146 246 277 58 171 224 297 193 240 232 22 294 154 32 57 16 43 129 73 138 44 134 167 209 12 278 249 237 78 95 177 296 196 141 299 178 3 195 269 293 23 87 180 104 53 50 111 238 156 61 168 247 221 51 21 55 48 71 70 210 219 194 255 46 94 205 54 280 190 172 233 212 298 140 28 254 252 292 19 264 165 56 200 147 257 131 65 137 149 2 124 59 103 108 204 276 77 253 160 11 6 143 258 256 242 286 197 157 91 183 170 192 47 116 20 285 9 33 290 159 270 139 27 38 185 133 287 72 279 60 17 144 145 220 117 206 203 86 92 187 161 163 106 99 29 188 52 100 118 191 127 88 62 169 7 243 93 174 39 96 251 234 211 283 34 125 15 97 265 36 152 83 182 179 222 282 281 66 228 13 18 24 250 241 295 37 230 236 166 90 30 123 184 284 35 110 148 186 162 8 89 208 75 67 102 201 213 105 266 40 207 268 121 244 229 26 41 81 113 31 273 142 158 63 259 98 80 135 130 189 151 235 202 84 164 218 132 25 272 289 225 5 119 4 > 41 1 -0.56 10 -0.62 11 -0.9 12 0.28 13 0.54 14 0.28 15 0.34 16 0.57 17 0.11 18 0.04 19 0.23 2 -0.68 20 0.41 21 0.3 22 0.47 23 0.51 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.1 3 -0.68 34 0.4 35 0.4 36 0.15 37 0.37 4 -0.57 41 0.4 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 0.05 50 0.4 6 -0.57 7 -0.73 8 -0.57 9 -0.87 > 7 > 18 1 1 acceptor 1 11 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 7 donor 1 9 cation 1 9 donor 3 5 6 18 cation 3 5 8 17 cation 3 8 10 22 cation 5 1 12 13 14 15 rings 5 5 6 17 18 19 rings 6 24 25 26 27 28 29 rings 6 8 10 17 19 20 22 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 017B729000000001 > 78.1993 > 91.968 > 10280341 67 7996811257456428382 11963148 33 18335977575874552555 12120059 9 18264744658944057055 12166972 35 18272375303942760017 12422481 6 17632577124064657461 12596602 18 17917715716822293721 12623949 98 17988372485590661902 13533116 47 18343584057887206040 1361 4 18264773332167057951 13668630 136 18113334224255809555 13782708 43 18341895143338519494 13862211 1 18409449189425789077 14849402 71 17487335091496064033 17492 89 18191299382421124490 18222031 100 18408041818584502181 18335252 98 18409730694630956888 20028762 73 18413389843263512423 20281389 69 10735883868003885983 20715895 44 9727628410845464506 21130935 74 18341897424388212107 21267235 1 18410578357913494268 21424621 283 9655571911744700429 21682296 61 18409451380133345073 22149856 69 18341623615938862833 23522609 53 18049478960796551101 23569943 247 18265053539965335091 2748736 6 9655575189005252519 2838139 119 8286213738344708709 3383291 50 18260547861921849083 3504750 166 18202562865973438957 3663271 9 17775009011641798057 3918712 181 9151176428671139855 406291 66 18335700516092177539 4340502 62 15554452898348106821 44880568 143 17095235926247386765 465052 167 18341896273220776228 50009960 94 17753308908375663506 5104073 3 17988925543786611537 5718773 13 18337389349078150494 58083652 198 16917052370448227025 59682541 52 13623515858031322905 636775 8 18268157462002384734 6898599 12 10881700008778720385 > 538.46 21.73 3.47 1.12 19.76 0.05 0.22 23.27 2.85 -2.61 -0.25 0.04 0.23 0.91 > 1170.804 > 289.5 > 2 5 10 $$$$