7239719 -OEChem-04192423203D 44 47 0 0 0 0 0 0 0999 V2000 4.8652 -0.4715 1.3806 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -1.6594 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 0.3501 -0.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 -3.8181 -0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 0.0218 -1.1326 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -1.1909 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -0.6762 0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -2.1424 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6274 0.9411 0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 1.0388 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 -0.8220 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 -2.2513 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -0.6115 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4184 -2.0297 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -2.7324 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3941 -1.0925 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.6554 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4132 1.8943 1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 2.1301 -1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9256 2.9643 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6645 3.0825 -0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6124 0.9823 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5245 0.6049 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9199 1.9943 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7601 1.2477 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 2.6373 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0753 2.2639 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -1.5004 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 -0.2870 1.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4207 -2.7094 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8201 0.2149 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -2.3949 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -2.8336 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -3.5561 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 -0.6328 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 1.8084 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 2.2322 -2.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5363 3.7131 1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 3.9216 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3499 -0.1762 1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2063 2.2879 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4776 0.9575 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4009 3.4284 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0373 2.7644 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 10 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 7239719 > 1 > 1 233 63 210 479 409 337 368 252 88 6 459 385 138 197 410 43 249 419 287 172 87 336 177 147 183 402 202 428 439 253 20 263 113 340 40 198 145 2 13 96 425 266 104 137 265 148 114 56 255 366 14 305 26 243 141 8 211 22 181 130 124 349 66 116 55 52 219 164 28 207 23 234 290 348 209 61 230 304 77 27 397 203 7 383 496 16 149 258 241 411 365 84 46 485 270 298 291 432 379 401 451 90 499 44 117 89 110 31 24 173 214 75 51 73 50 456 442 179 80 220 184 12 29 352 472 32 131 122 314 > 40 1 -0.08 10 0.23 11 0.2 12 -0.15 13 -0.15 14 0.46 15 -0.15 16 -0.15 17 0.63 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.36 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.14 7 0.42 8 0.09 9 0.04 > 7 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 9 10 11 rings 6 22 23 24 25 26 27 rings 6 6 8 12 13 15 16 rings 6 9 10 18 19 20 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 006E782700000001 > 75.1676 > 35.595 > 10 15 17967540060517789395 10280341 67 18128807737673344672 10319688 67 16732993024741880377 10533779 1 18340475751285120136 10554248 39 17988361464362338190 10673678 19 18341054038418497143 10939801 23 18041003989889322476 10981352 41 11818996292277950032 11421887 103 18267572675871747536 12061779 8 17533517865786496276 12120059 9 9150598012967058273 12539765 74 17774448162328506167 12661589 4 10303812064949886196 12975358 362 18262817163775042781 1361 4 9871451132769910381 1361 87 12823001080264180013 13782708 43 10231747869478593867 14117953 113 18413392012928359060 14251764 30 9367351431234529270 14359421 15 12463301279786514020 14428016 30 18113612353368880709 14565420 104 18114180800416379507 14617042 71 18342182116813048313 14931854 50 17489595571300685576 15198563 99 17410768486045593198 15347591 1 18411138056456509382 15519825 34 15936984053904093849 155225 6 18335426824123552716 15684393 108 10951762006386485320 15803439 3 16487257702871409966 15840311 113 18335705996965663671 16126227 98 18412827997770144595 16994733 274 18334855039300408969 17134984 74 11671781573024399164 17686467 74 18113624509043524153 19301679 30 11458418016495444843 19302320 297 18113621213955217644 19427546 20 18129658737865915135 20058555 10 18410294675361114225 2026 5 9079104558990133913 20398071 356 9079115566172752341 20691028 202 18410012164943376948 20715895 44 18410011027019649378 20771845 171 17131270126519851271 208703 8 9367076536411836868 21033648 29 18186806893689896062 21298829 104 18410292549077821036 21344244 181 11239989062407300925 21585481 104 16127829465060051449 21585482 111 18334295366312835884 229767 8 10807062995091177181 23569914 2 16953903507854803245 23569943 247 9079113363546237165 24983565 74 8501498089458203897 25269216 80 16988552559830794229 270888 7 18411418440531755390 2748736 6 18411129247182146948 2838139 119 18263074444862520831 3504750 166 11818994089687551771 3534868 343 17201365048772562078 3627633 1 17690844879386088383 3862424 121 13110103392004111909 3918712 181 18272646883436510472 397830 11 18114758079082190459 406291 66 8790888475502704193 4169191 19 18412547587850767929 437795 160 16660657254858288945 44249763 50 17845361310247312270 474113 269 11025799830120350521 5109719 28 18334870411141426433 5219985 13 18411699902412977294 54583773 228 18342734144901337135 5470011 282 12679454313623982049 56633871 153 11458425760183985712 5718773 13 9295293832669609820 59682541 52 16558761083446624142 6327066 14 18341612637464370702 636775 8 8646502847091338872 6695519 79 18120125886196099707 6712543 237 15574715802932446801 6898599 12 18059289967612395087 9849439 229 18409729577844910638 > 536.91 25.28 4.15 1.23 16.56 0.55 0.11 -32.24 1 -2.12 -1.12 -0.81 -0.39 0.84 > 1167.868 > 293.1 > 2 5 10 $$$$