25237202 -OEChem-03292410593D 31 32 0 0 0 0 0 0 0999 V2000 -4.4028 -2.9517 -0.2912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4882 -1.1008 1.3524 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 1.9610 0.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6359 0.6648 -0.9054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 0.6085 -0.2181 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 -1.1817 -0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.7050 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6397 1.3264 -1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0667 -0.6687 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7475 1.5026 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 1.3689 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 -1.2447 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 0.9268 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 -0.4469 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 -0.2481 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 -0.0729 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3837 0.3170 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 -0.9820 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 0.1337 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5621 -0.6172 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 0.8001 -2.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 2.3598 -1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -1.2860 -1.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 2.5737 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 1.5633 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 0.1834 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5591 -0.5577 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 0.9035 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8549 -1.4483 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 0.5648 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 -0.7897 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 26 1 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 10 24 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 27 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 M END > 25237202 > 0.8 > 1 37 30 43 44 31 10 32 47 34 21 45 33 11 28 48 42 38 50 23 41 25 20 14 19 2 49 5 12 8 3 36 13 24 17 16 46 29 18 9 4 7 6 40 27 15 22 39 26 35 > 29 1 -0.18 10 -0.15 11 0.57 12 0.18 13 -0.15 14 0.18 15 0.09 16 0.3 17 -0.15 18 0.16 19 -0.15 2 -0.18 20 0.16 23 0.15 24 0.15 25 0.15 26 0.37 27 0.06 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.37 5 -0.51 6 -0.62 7 -0.14 8 0.2 9 -0.15 > 5 > 6 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 6 15 17 18 19 20 rings 6 7 9 10 12 13 14 rings > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 018116D200000001 > 47.245 > 30.451 > 106641 1 15626220247977388807 11045977 3 18059850671044218800 11089746 13 10519696779243392910 12596602 18 15770058345589868671 12616971 3 17894638049464710484 13288520 33 17821731628745918125 13668630 136 16587744222486344794 1420 363 18342738499212048460 14251751 18 18410572920036491530 14251752 14 16950555572299404925 14251764 18 15841546388562543177 14341114 176 17704071777156056632 14528608 73 8214141850370854452 15183329 4 10881392132695608188 15188451 53 18341606075192205511 15348495 7 18060414754968999386 15537594 2 18040714744999748643 15716309 27 18260548918087306564 17093844 174 18334569123396618013 17349148 13 17240205400476854636 17780758 139 18343302570130971497 17844677 252 18411984641860225040 190975 80 18270116936712180346 200 152 16515402937300385684 20281389 69 12967130493118692882 20645477 70 14346075262301485056 21150785 3 16443072703497464782 21403212 168 18342748382591264291 21623969 137 17561365080549788758 21637258 2 17821728368849714725 22061861 79 14056717929158502354 22122407 14 14979961405962273507 221357 26 12901545758192981975 23081809 10 16298387916684870068 23198884 109 13406788918294675607 23402539 116 16298384617575064932 23522609 53 17533530900268882428 23559900 14 18268140032771824337 26918003 58 18201717332008295244 270888 7 11167682962057588675 2767999 5 11959731559971518850 2838139 119 9511468800874450071 312425 54 18131074813751478971 3383291 50 18336551611977173051 351380 3 17676488345438708858 397830 11 18271515503013760512 5104073 3 18057895834471022809 5364581 5 17844797281867132625 559249 180 18186238421077957909 5924683 9 17274530049072959951 59682541 52 11097839801364631096 7062679 6 11455893572168151146 999808 66 17604446171082584043 > 394.52 18.58 1.97 1.24 15.07 0.73 -0.21 8.83 -6.37 -2.95 0.2 0.38 -0.02 0.44 > 817.745 > 225.9 > 2 5 10 $$$$