10286159 -OEChem-03292410003D 39 42 0 1 0 0 0 0 0999 V2000 0.1575 -1.0202 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -0.8880 -0.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 -0.6116 0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 1.3459 -0.4232 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3929 1.4642 -0.8019 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1695 1.8726 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 2.7630 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0876 2.7109 1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 -0.0938 -0.6241 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1740 0.2409 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -0.9117 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0657 -0.2329 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5739 0.2252 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -2.0264 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9733 -0.0383 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -0.5542 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 -0.8950 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 -2.0173 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 -0.1652 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8918 -0.6814 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8011 -0.4868 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6701 2.0283 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 1.5650 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 1.0721 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 2.4780 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4162 3.6189 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8755 2.9019 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 2.2258 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 3.7128 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -0.3924 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 1.0919 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7454 -2.9098 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 0.2150 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -0.7105 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -2.8936 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -0.0107 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 -0.9320 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0039 -1.7409 0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6167 -0.4436 -0.4893 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 17 1 0 0 0 0 2 38 1 0 0 0 0 3 21 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 M END > 10286159 > 0.6 > 1 4 2 3 > 26 1 -0.36 10 -0.14 11 0.08 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 5 0.14 9 0.42 > 2 > 7 1 1 acceptor 1 2 donor 1 3 donor 5 4 5 6 7 8 rings 6 1 4 5 9 10 11 rings 6 10 11 13 14 17 18 rings 6 12 15 16 19 20 21 rings > 21 > 3 > 0 > 0 > 0 > 0 > 1 > 12 > 009CF44F00000001 > 63.661 > 35.795 > 104564 63 18270121180235106496 1100329 8 18340485681222621290 11265709 11 18343302539834306064 11471102 20 18335984250326420852 11578080 2 17702923873604821505 12236239 1 17775287183804520775 12403259 415 17822001030764589413 12506688 2 18335141981554371386 12516196 113 18342454833348583042 12553582 1 18342727495126450358 12616971 3 17846500379067099663 13134695 92 18342452664258496133 13140716 1 18194679500160695802 13533116 47 18340207505286800083 13544653 18 18338516344117023798 13862211 1 18409444765810421374 13899415 154 18342749528519317936 14170010 4 18411133671283311465 14386348 63 17749109997927428195 14739800 52 16055742338689729984 14955137 171 18130796667448191246 15238133 3 18270136625454578129 15375462 189 18413386540322183846 15527383 91 18410577284229822357 15927050 60 17908986857370929126 16945 1 18336543901982478580 17349148 13 17131829893812315047 17492 89 18048874092394649042 17980427 23 15410601627781676105 17980427 26 17556279993495261932 1813 80 18130801018334127100 18222031 100 18059283301548396430 18785283 64 18043811102982646700 19078846 21 18131079203524456185 200 152 18409727322770406198 20369508 70 18411698811327142773 20645477 70 18410575119212884111 21029758 11 18411976945146390176 21033648 29 17822558487386416797 21041028 32 18343304747400315905 21054139 6 11026092312523676049 21250096 35 18411979135310757274 21267235 1 18410017598493997518 21296965 67 18340767048803712748 21641784 216 18042704835724749452 22112679 90 17916606261876131448 221357 26 18260822688351741453 221490 88 18189622815835329459 22182313 1 18118094001112601828 2255824 54 18270120252506307556 23175994 123 18409170991340268221 23402539 116 18201716207106483574 23419403 2 18055036970800049560 23557571 272 14620528813148373475 23559900 14 17676766556878506727 25147074 1 18199770114095834600 314194 84 18410852148856764791 3323516 105 17967532384915430699 345986 75 18199741462468528674 350125 39 18336266756781552525 46194498 28 17240489151517032205 465052 167 18412833499011815111 474 4 17841703312197592105 5104073 3 18194955250341679322 5895379 119 15984007893770116505 7471813 234 18060410326884512865 7495541 125 18114750429243898883 8863177 126 18115880770506096475 9981440 41 16978689033263415433 > 414.56 10.03 2.34 1.12 6.59 1.48 -0.02 -5.41 0.22 -2.55 -0.7 0.75 0.23 0.03 > 921.27 > 221.8 > 2 5 10 $$$$