19139430 -OEChem-04232402483D 54 57 0 0 0 0 0 0 0999 V2000 -0.8130 0.8898 0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 2.2177 -0.8675 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -0.9604 0.9882 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 1.5465 -0.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -0.4520 0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8112 0.7253 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6325 0.4918 0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8056 -0.5362 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7262 1.2332 1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6174 0.1188 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 1.8800 0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 -0.1824 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 -0.4715 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 1.1081 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 0.1838 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9948 -1.6887 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9433 0.4779 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7751 0.4574 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0565 -1.9564 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0050 0.2100 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1499 2.3725 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0617 -1.0070 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 -0.4643 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8146 -1.6922 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1929 -1.6995 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -2.9848 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1507 0.6785 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8813 -0.4958 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0245 1.2339 -0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -1.3135 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -1.0356 -0.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 2.0077 2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 0.5309 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 -0.6674 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 0.7834 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8737 2.7014 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 2.3092 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 -1.1048 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 0.4665 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2254 -2.4427 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9095 1.4310 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1020 -2.9050 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7873 0.9493 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7719 -1.6923 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 -1.1095 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 3.2553 -1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8885 -1.2157 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 -1.1457 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7450 -2.6333 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 -3.1146 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 -3.0283 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 -3.8398 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6402 1.6439 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9556 -0.4773 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 14 2 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 18 1 0 0 0 0 4 21 2 0 0 0 0 5 18 1 0 0 0 0 5 23 1 0 0 0 0 5 48 1 0 0 0 0 6 23 1 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 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 11 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 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 19139430 > 0.8 > 1 277 151 286 41 163 168 36 209 268 245 172 265 267 290 242 64 46 274 166 283 79 173 123 107 161 213 279 292 80 129 193 22 215 171 146 197 131 222 112 241 280 227 232 169 61 206 219 211 244 180 230 155 152 218 174 74 269 229 119 164 226 284 116 156 17 98 287 195 9 235 121 147 253 89 191 142 291 30 270 51 113 83 212 59 117 260 179 262 210 81 259 13 200 201 54 216 127 138 238 93 23 128 49 34 183 162 149 29 187 223 192 181 96 94 150 33 276 35 220 234 178 126 285 57 16 145 15 251 228 252 55 70 189 254 266 103 153 26 82 278 111 6 39 2 165 167 144 137 289 217 205 78 275 196 198 282 158 281 135 38 32 148 264 97 258 104 109 293 73 95 204 160 273 272 248 45 124 56 50 133 182 143 261 58 134 237 256 221 255 240 157 11 130 4 72 69 203 108 154 188 249 77 40 208 224 207 115 91 271 139 231 66 62 7 75 76 12 175 42 214 31 246 132 202 159 247 101 194 250 86 176 8 88 199 102 233 47 67 84 106 71 110 140 37 186 185 43 19 184 20 114 92 190 239 288 100 48 120 225 21 170 99 118 177 14 52 236 136 263 60 85 25 18 87 257 105 44 24 90 122 53 63 141 125 5 10 243 28 68 65 3 27 > 37 1 -0.84 10 0.37 11 0.37 12 0.14 13 -0.14 14 0.41 15 0.1 16 -0.15 17 -0.15 18 0.41 19 -0.15 2 -0.62 20 -0.15 21 0.47 22 -0.15 23 0.41 24 -0.14 25 -0.15 26 0.14 27 0.16 28 -0.15 3 -0.9 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.6 53 0.15 54 0.15 6 -0.62 > 6.2 > 11 1 3 cation 1 3 donor 1 5 cation 1 5 donor 1 6 acceptor 3 1 2 14 cation 3 2 4 21 cation 6 1 7 8 9 10 11 rings 6 13 16 17 19 20 22 rings 6 2 4 14 15 18 21 rings 6 6 23 24 25 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 01240B6600000001 > 114.5393 > 55.972 > 10 15 15051727607959334250 10299344 5 18201720647886513018 10391435 84 18260828258423418162 10429389 143 14201410404390364494 106641 1 15626220234306587728 10670039 82 15213290912266302965 11135609 99 18200875187732158631 11315181 36 17988646311826638939 11386260 185 17095803338587354717 11646440 116 13470689247855306866 12166972 35 18412544331638063441 12236239 1 18342179963968380681 12592606 108 18410852192381262567 12623949 98 18128548059650035598 12643181 29 17748827444808711259 12838862 33 17967521407305998562 13008946 170 18195526115683567132 13073987 5 14548473383557651799 13533116 47 18412266164054916688 13540713 4 14116139870819121417 13685833 64 18334296457370983500 13885169 127 18335420132675067269 13914758 101 18260829272505223697 14068700 675 18343585140156206937 14251764 18 18060421321873943302 1454969 45 18411984646033613198 15183329 4 17458619021990643433 15188451 53 18202846539060853529 15198563 99 17095805400366803244 15320294 125 17774716554760987295 15357212 105 13900467521926993682 15461852 350 17846784005295223037 15690457 1 18202280307678655982 15849732 13 18342737424842542262 16120349 18 18339921619315898888 16126227 98 9151163260469383517 16728433 281 15938071312359375229 1768 124 18202566151143912038 18608769 82 10663808685948611853 18681886 176 18341044198774581233 19841028 212 18262514797818714578 20028762 73 18342460318164803550 21267235 1 18334582334235699848 21583282 1 17751373982621388348 21585482 111 10087380914684009723 21792961 116 17022895714855335522 22224240 67 17561362885647355542 23389318 12 18409735088577608404 23522609 53 18054542233148406896 23559900 14 17822578321334678857 23576562 1 16806462476797205255 249057 25 18272103702848254657 249057 3 17676489475642809683 3004659 81 18334289890466176057 3014063 24 18411700971906708726 335352 9 18260269667608477206 3633792 109 18260265235735055617 4340502 62 14333412246275472300 437815 12 17967533480412069109 445580 37 14562522960786917223 5385378 56 11815904435890588140 57035037 87 13623822674237973606 59682541 35 15841546384225391202 5969126 39 18187079529740118989 6126387 218 18410853244379146665 96874 4 18343015597364507063 9689198 14 8070031086195560233 9953998 17 12751238126047584687 > 546.34 25.7 2.25 1.11 6.03 0.44 0.1 13.65 -4.13 -1.75 -0.32 1.36 -0.23 -1.88 > 1176.878 > 289.2 > 2 5 10 $$$$