58387946 -OEChem-04232412233D 48 51 0 0 0 0 0 0 0999 V2000 -4.2546 0.2790 -0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1639 1.3295 1.7705 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 2.0664 -0.4016 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -1.8616 -1.2046 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 2.9453 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 2.2374 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 0.4874 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7084 -0.6289 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 0.1621 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7598 -1.1019 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 1.3052 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 1.8742 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 1.9426 -1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0585 0.9217 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 0.0250 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 1.2164 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.2848 -1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7172 -0.7613 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 -0.0631 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 -0.7873 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7576 -0.9713 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -1.7541 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3675 -0.0716 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1827 -2.1766 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7718 -2.1697 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5546 -0.7451 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3696 -2.8502 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 -2.1345 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 3.7761 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 3.3764 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 2.0590 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6064 0.5234 2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 2.0971 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 2.2204 -2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 0.2233 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9986 0.9672 1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 1.0575 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7255 -1.1172 -2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1439 0.8388 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2729 -0.7252 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 -0.6300 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6282 -2.0283 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3794 1.0113 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -2.7457 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5662 -2.7836 -0.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4779 -0.1879 -0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3705 -3.9320 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4797 -2.6590 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 11 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 31 1 0 0 0 0 4 10 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 32 1 0 0 0 0 10 18 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 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 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 58387946 > 0.8 > 1 260 321 344 272 302 139 6 282 147 231 7 308 142 273 197 192 281 251 61 258 320 205 78 41 113 160 245 233 107 356 249 2 323 215 71 196 316 227 334 301 143 114 77 253 123 304 240 148 74 284 186 122 287 295 257 137 124 286 204 262 66 62 238 150 106 60 138 283 79 112 223 347 226 33 271 314 303 34 184 109 325 252 135 117 327 349 63 87 265 211 134 158 24 30 288 195 336 57 269 224 213 183 12 232 133 209 83 210 256 105 173 56 91 47 65 131 198 140 110 206 225 229 157 289 285 187 97 220 5 166 88 280 363 221 357 341 16 305 39 37 335 28 96 250 331 128 169 48 176 146 181 299 366 239 21 80 92 241 312 310 93 163 362 355 246 348 255 193 309 318 154 132 18 136 144 178 307 42 102 267 90 103 367 216 171 8 55 324 259 155 168 125 306 235 98 293 188 152 174 333 15 127 84 189 119 202 101 191 32 151 371 274 94 315 4 115 364 332 291 89 261 120 212 75 25 52 237 300 248 19 153 243 297 116 26 95 129 350 59 222 99 340 73 67 247 156 69 338 180 43 76 217 145 36 13 317 108 298 275 86 49 328 50 329 263 368 177 264 22 111 100 219 81 20 313 126 14 162 82 254 345 51 279 201 296 190 165 266 218 199 45 104 40 351 207 290 354 23 46 64 330 85 244 172 276 68 53 343 361 27 352 339 365 230 164 182 121 29 342 208 118 234 203 159 11 294 44 58 31 194 179 242 370 167 9 322 346 17 319 141 278 149 130 10 326 311 360 54 3 200 268 353 185 369 161 236 170 292 337 270 175 214 358 38 72 228 277 70 359 35 > 43 1 -0.36 10 0.31 11 0.54 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.42 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 -0.15 28 -0.15 3 -0.73 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.44 6 -0.14 7 0.09 9 -0.15 > 7 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 6 20 23 24 26 27 28 rings 6 4 8 10 21 22 25 rings 6 6 12 13 14 16 17 rings 6 7 8 9 10 15 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 037AEDEA00000001 > 86.7208 > 40.629 > 10 15 13326854439808110209 10029044 110 10375605781067751467 10190206 1 12757422831029268231 10319688 67 14620797124319288925 10669705 251 18272657860856058071 10740516 88 18261968443893283675 10917259 69 18263922134907456949 11409948 8 18201425997200170970 11607047 74 18337115683354590332 11828532 37 18115600381786969851 11963148 33 18335133138560548890 1200032 147 10879994653464379684 12522641 68 16525561621198057325 12895836 83 11169910611322896865 12895837 130 8790591607658136537 13248334 5 18047192135371794165 1361 4 18048882094187194475 13673619 4 18333448737990595189 13685833 64 18412544310189249648 13690498 29 17676199157328814005 14068700 675 18334298656104861829 14216079 64 18410573998669466207 14347424 109 17917711352845831537 14359421 15 17894625929299766483 14428016 167 18410851062420020903 14556957 393 15575001619999826527 14565420 104 11527679569823448589 14931854 50 13262395553054371238 15064981 194 12036318016956160469 15183329 4 14562529565855910669 15188451 53 18412265025508612432 15198563 99 16443331071681915133 15350500 55 10231757786225666579 15510800 12 18343022168374053686 15773216 30 18262523731862451684 16120349 21 18411140230199473697 16126227 98 9871747997136766617 16992779 147 16126944500471274688 16994733 274 8646767773094892409 1768 4 8935002603607485063 18643901 69 18113336397535264999 19301679 30 18131356284502105848 19438510 23 11095885964637833861 19841028 212 18409166644633002385 20028762 73 18342462546946764614 2026 5 18335699399506292731 21298829 104 9367349236649062163 21304304 249 18411140264332632007 21307412 95 17458632250484679915 21424621 283 9871476413496313773 21585481 104 14707475941983831983 21585481 151 18272375265187820527 21585482 111 10231496098464775059 23522609 53 18045536107720041829 23576562 1 14057577855364583763 255183 451 18187083974852097868 270888 7 9583522014114346633 3383291 50 18342457049779230063 3627633 1 18338235951457455609 3862424 121 17096949060090293987 406291 66 18411701032585338299 4107672 100 17313375674929371301 439807 62 18186520998996295255 4461854 278 17275101739406447134 474113 269 18130499821785484639 504579 68 15430036552016061043 5104073 3 15338255982834263048 54039377 194 18408888417384952870 5470011 282 16588317098198974558 5718773 13 18409167714148456427 5758199 1 10519989262258303841 5937810 71 12396568608594628007 59682541 52 14273729634571046800 6009941 240 17844811382287255640 636775 8 18338803321696044182 6712543 237 16343986927194107647 9689198 14 10881397630390696145 9896288 288 17845099459150627745 9980921 177 10663551344704381020 999808 66 18202560657421226054 > 554.53 28.18 2.97 1.36 16.7 0.08 0.13 -30.76 -1.78 1.34 0.2 -1.73 0.18 0.55 > 1219.805 > 297.5 > 2 5 10 $$$$