135446209 -OEChem-03252323183D 39 42 0 0 0 0 0 0 0999 V2000 -0.0449 3.3754 0.0989 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -1.2755 0.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -2.1012 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7716 -1.2904 0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 1.5742 0.3873 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 -2.2682 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -1.1897 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 -2.0877 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 -1.0396 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3382 -0.6213 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 0.8281 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5261 1.7493 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 1.5188 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -0.8706 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6135 0.4169 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 2.8872 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -1.9243 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 0.5985 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 3.9007 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 -1.7252 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8978 -0.4556 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -2.1689 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 -3.2735 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -2.1015 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0458 -0.3497 2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -1.1481 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 -2.8985 -1.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4216 -1.1015 1.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -0.0610 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 -1.9520 -0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 1.0325 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3958 2.4063 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6358 -2.9362 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4401 1.5919 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8213 4.5245 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 4.5512 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 3.4275 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 -2.5608 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9686 -0.2799 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 30 1 0 0 0 0 4 10 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 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 M END > 135446209 > 0.6 > 1 4 2 3 > 28 1 -0.08 10 0.59 11 -0.09 12 0.12 13 -0.15 14 0.18 15 0.1 16 -0.14 17 -0.15 18 -0.15 19 0.18 2 -0.79 20 -0.15 21 -0.15 3 -0.9 30 0.36 31 0.15 32 0.4 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.63 5 -0.58 6 0.37 7 0.37 8 0.27 9 0.27 > 2.4 > 9 1 3 cation 1 3 donor 1 5 cation 1 5 donor 3 2 4 10 cation 5 1 11 12 13 16 rings 6 14 15 17 18 20 21 rings 6 2 3 6 7 8 9 rings 7 4 5 10 11 12 14 15 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > -1 > 0812BEC100000001 > 73.2089 > 45.702 > 10319926 262 18124288564683937034 10411042 1 18338516447006620567 104564 63 18408322172600674009 10616163 171 18339361847342487878 10688039 33 18187370956229354781 10967382 1 18050566540983033688 1100329 8 17397259439119305819 11578080 2 17416661687743533465 116883 192 18410570712486838869 12236239 1 17774165737821546827 12293681 4 18187372085426245050 12422481 6 18052570732212060305 12553582 1 18338239400409938070 12788726 201 18333444339748321034 13009979 54 17773047568744937459 13140716 1 18265889164770318248 138480 1 15672666500277409437 14178342 30 18191006938451270490 14790565 3 17472707299915600733 15042514 8 18265616481116973472 16087824 20 18338234848547068421 16752209 62 18336817602736152066 16945 1 18194403526688866520 17357779 13 18336252535516575063 17492 89 18337108948197243978 1813 80 18269856339703624423 18335252 114 18267005315856085127 19141452 34 18202569496812444339 19591789 44 17762619486580841757 20510252 161 18411703153902920328 21041028 32 18262811764757460721 21307412 95 17339294307791130950 21339142 126 18412263938961079271 21478907 32 18410852157604350791 21524375 3 17541383440451624172 21641784 216 18114198457559462876 221357 26 18264749104694112687 22182313 1 18267281283540197792 23175994 123 18187930646387189315 23402539 116 18412822508069165574 23557571 272 18342466907039690054 23558518 356 18187652345069394770 23559900 14 18053939551411936930 2748010 2 18340758291428842624 3091708 16 9062907660709332865 350125 39 18411425025006868032 352729 6 18052818040106764732 5104073 3 18340199675677438746 54173680 148 18338516318320839656 58779409 54 18338226051361496860 59025328 239 17626630007583331557 6443956 14 18264766751981345885 68521 5 18408606958854634661 6992083 37 18128550425696726803 7164475 11 18408608050372505108 7237137 82 18336560334917704772 81228 2 18260827102929593409 9709674 26 18126845993758072446 > 416.1 7.88 4.13 0.89 5.85 3.54 0.07 -4.57 -0.14 -4.26 -0.73 -0.68 -0.31 0.51 > 896.874 > 229.3 > 2 5 10 $$$$