70137773 -OEChem-04262421493D 37 40 0 0 0 0 0 0 0999 V2000 3.2808 -0.4150 2.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -0.8396 -0.0858 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 -1.8561 -0.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 0.5565 0.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -1.8035 0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 1.9498 1.1625 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 0.1462 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5987 -0.5134 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 -0.6887 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0831 -2.0166 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 1.5164 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 -0.3978 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7902 0.2219 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 0.6663 0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 2.2328 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 1.5990 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 -0.2817 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9313 -1.6213 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9261 -0.0020 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2694 0.0991 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5492 0.1562 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 0.3587 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 0.4157 -2.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 0.5170 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 -2.9639 -0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 2.0487 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7207 -0.2612 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 3.3034 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6664 2.1826 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5358 -2.5225 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5903 -0.0200 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5145 0.0847 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8778 2.0153 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.7114 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2820 0.4375 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2224 0.5390 -3.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6113 0.7190 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 10 2 0 0 0 0 4 9 1 0 0 0 0 4 14 2 0 0 0 0 5 9 2 0 0 0 0 5 18 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 13 2 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 18 2 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 23 2 0 0 0 0 21 32 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 70137773 > 0.6 > 1 11 10 15 19 3 16 4 7 6 17 5 12 8 2 9 20 18 14 13 > 37 1 -0.57 10 0.04 11 -0.15 12 0.09 13 -0.15 14 0.41 15 -0.15 16 -0.15 17 0.4 18 0.16 19 0.09 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.62 5 -0.62 6 -0.9 7 -0.15 8 0.23 9 0.6 > 3 > 7 1 1 acceptor 1 6 donor 4 2 4 5 9 cation 5 2 3 7 8 10 rings 6 19 20 21 22 23 24 rings 6 4 5 9 12 14 18 rings 6 7 8 11 13 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 042E37AD00000001 > 81.0458 > 35.629 > 10 15 12396305893775804108 10447042 23 15339125620039762620 10554248 39 17971450945994992439 10591671 39 18408605877340716215 106641 1 16298677140104232009 10670039 82 18338519642472871052 10912923 1 17676196983621577403 12236239 1 17967811648068418850 12390115 104 17987523615976409889 12516196 113 13398630537463290074 12596602 18 16588308259425357049 12616971 3 17458338628860362074 12670543 26 18201723920767500854 12788726 201 18337110051412755528 12954195 1 17488755462401476104 13167372 99 17240759541352300916 13631057 29 16806739571535158363 13668630 136 15267342929051036637 13685833 64 15841555184265058663 13690498 29 18198907109585410975 13955234 65 15574981841981376888 14251752 14 18412546479511549206 14251764 75 14998570700924343686 14528608 73 18260548948146965452 14573314 32 17346319275815123120 14747281 78 16628014811423575221 14840074 17 17385449816758443629 14931854 50 18201429222130188085 15183329 4 17917716760029853954 15188451 53 9439115416986995397 15575132 122 17822008662700376941 1601671 61 18410290289782305912 17844677 252 18271807972758394353 17870717 6 17989210347937326479 17913733 40 14056998317245334360 1813 80 13686030821006587448 18608769 82 18337960094993501651 200 152 14405189456300463410 20567600 75 16558753394796086004 20645477 70 15985103020388925462 21033648 144 16878506868295277118 21033648 29 16630511921813327091 21033650 10 18192735383261874516 21267235 1 18342454898643608351 21298829 104 17676778686167526932 21315764 119 18341343188881438054 21637258 2 14189579585865125694 22061861 79 16415478246440987996 22122407 14 16805613529725791125 2215653 11 17203889651949413493 22224240 67 14634873042145318273 22393880 68 18272081729821181739 2297311 6 18130790083869506953 23175994 123 16773793723425830857 23559900 14 17703784859812158712 23569914 152 15763881027240623189 2838139 119 16950565506305722180 3004659 81 18337108956950338578 3472631 163 18187938317467741012 34797466 226 17775282810995226049 3545911 37 18202278096492996667 4015057 19 15051441764985572435 4340502 62 14273455873039147016 46194498 28 17702381939004876196 465052 167 12535346813988173220 474 4 17385726889203784051 497634 4 17168424973774962367 4990 188 17917992784809065122 508706 21 17774713272926197711 5104073 3 15864636201766191632 5283173 99 18272936016260489208 542803 24 17894629249160908683 543368 44 17822296828803325325 5718773 13 16342595938191024550 59755656 215 17989205928289579815 > 463.13 15.34 1.82 1.46 2.3 0.05 0.11 -4.73 5.8 -2.63 -0.03 2.5 -0.15 -1.21 > 1043.526 > 243.3 > 2 5 10 $$$$