36519370 -OEChem-05042400443D 38 40 0 0 0 0 0 0 0999 V2000 -4.4507 -1.3439 -0.7748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 0.8855 1.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 1.7741 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 0.1152 0.9271 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1611 1.2601 -0.7458 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 2.2425 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 1.2253 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 0.6536 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 -0.0646 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0784 1.1077 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -0.6149 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8947 0.1204 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3964 2.0598 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 -0.5171 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -1.8187 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 -0.3586 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 -0.2676 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0309 -2.2807 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6077 -1.5652 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6420 -0.9875 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 -1.6254 -1.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 2.4681 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 3.1804 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 1.5323 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1407 -0.0219 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 0.5991 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -0.9416 1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -0.1267 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 3.1449 -1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 1.6684 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 1.6156 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4304 -2.3722 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5069 0.1900 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 0.3548 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4844 -3.2147 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 -1.9499 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7148 -1.0354 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7721 -2.2802 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 16 2 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 36519370 > 0.8 > 1 343 8 360 244 45 332 66 298 125 350 44 227 116 299 161 162 202 165 318 288 195 331 22 113 351 293 252 140 266 333 253 285 175 147 344 196 177 83 133 236 190 308 129 183 354 139 237 296 199 329 361 52 50 280 243 267 338 107 173 51 205 274 241 14 233 189 207 7 349 270 313 306 164 279 213 34 327 229 334 256 120 341 167 193 174 355 303 114 100 168 41 123 77 269 322 142 79 54 47 301 178 31 40 101 182 353 321 38 358 115 155 157 314 148 73 260 214 328 117 192 330 62 104 131 179 29 137 264 340 263 294 81 89 197 215 352 278 16 283 187 309 110 112 27 221 23 5 111 39 26 336 342 108 24 96 248 218 118 257 121 82 186 250 206 2 219 289 18 258 136 56 271 49 326 176 53 287 226 251 347 69 324 208 255 262 281 55 319 180 163 30 231 43 32 302 158 259 284 184 132 60 181 25 212 315 93 37 305 346 10 146 290 242 71 86 97 286 216 312 138 75 3 20 36 357 249 191 6 57 150 153 42 291 239 124 17 70 92 160 224 198 292 145 156 325 149 245 201 76 171 240 152 275 119 64 87 300 106 126 268 67 320 307 209 13 105 95 141 323 134 28 35 143 154 339 317 304 238 74 84 217 130 159 102 19 232 169 85 33 316 78 9 172 185 80 122 88 15 4 58 204 282 72 170 254 188 11 151 223 135 228 234 247 12 297 203 144 273 276 230 91 337 200 272 222 127 359 109 210 128 94 246 166 46 211 261 103 277 311 220 48 295 59 348 345 194 90 21 225 61 68 335 310 99 356 98 65 63 235 265 > 29 1 -0.28 10 0.57 11 -0.15 12 0.23 13 0.3 14 -0.04 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.01 28 0.27 3 -0.66 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.03 5 -0.57 6 0.48 7 0.01 8 0.06 9 0.18 > 6 > 7 1 1 acceptor 1 2 acceptor 1 4 donor 3 4 5 7 cation 5 1 14 17 20 21 rings 5 4 5 7 11 12 rings 6 11 12 15 16 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 022D3DCA00000001 > 30.6136 > 35.629 > 10 15 13039182624148163307 10447042 23 18186239515988877594 10622 236 17607510337911500850 10692045 39 10807666545348861284 10753850 27 18408882927783667851 11069576 57 17532084995713705986 11724838 91 10519694588636122097 11796584 16 18059581338488459319 12107183 9 18199760146193964385 12592606 108 18342738534068100767 12596602 18 17275386503773938674 12633257 1 13470393470753070472 12892183 10 15625670392857175824 12895836 83 13767934545670538067 12895837 130 12036605053968818946 13103583 49 17846510192355520201 13533116 47 18271807972843043721 13955234 65 18126285482745572288 14123256 34 18341901774557391798 1420 369 18272650134235434274 14251764 30 17916595232869438550 14341114 328 9295289430623420267 14565420 104 17343485985418538584 14576447 43 18261116228007565834 14931854 50 17749957657110820370 15183329 4 16877657942387046385 15188451 53 17060333037930492007 15238133 3 8790592707502346054 15348495 7 14764338375567739695 15475509 8 17458624480883878373 17134984 74 17822291322623993418 17810953 82 9799691506715718042 17857418 61 18272370880147095339 18222031 100 18412825789376304376 19784866 240 18342182163307971841 20028762 73 17989204845673686646 20567600 234 12391507616352694427 20645477 70 18041279971280373609 20871999 31 16950282879903495685 21033648 29 8357673163939962390 21585483 132 18127670816627511767 21637258 2 18201715145932900809 21641784 216 15430304811927042181 21774942 28 13912313569767596358 22061861 79 17967248715600932223 22079108 93 11384114154988853381 221357 26 17967531263828843605 2215653 11 18040994073014725515 22224240 67 12319736960711579685 23016692 55 18412553093323185916 23522609 53 18124349109619959817 23559900 14 17968663846773591497 270888 7 8502360132010932566 2767999 5 8574711282536349331 2838139 119 11819276680380027622 2871803 45 17822011999710156016 3004659 81 18408040714803826130 3014063 24 18130782365491984383 314194 84 18410301327747919787 3472631 163 11602831197992102170 34797466 226 15719684233474708863 351380 3 18342739615413292263 4259306 186 18259706679205864026 46194498 28 16950847010814330685 463206 1 18409167748640583555 465052 167 18272093820017022119 474 4 9799694800565237333 5207 123 18407758123330862341 5283384 97 18408599245210084699 5385378 56 9871474193204112628 543368 44 11314309460619058351 559249 180 18202003210291406675 76465 3 18413670205769418041 7970288 3 18343301427380189670 960060 61 18040437719461119061 9971528 1 18261387918790937013 > 405.49 16.14 2.28 1.28 13.65 0.22 0.07 -12.81 3.25 -1.49 0.31 0.13 0.11 -1.07 > 872.349 > 225.1 > 2 5 10 $$$$