72322 -OEChem-04232413573D 38 43 0 0 0 0 0 0 0999 V2000 -4.8162 2.0106 0.3789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9354 -0.0560 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 -1.3695 0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 0.6183 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3127 -1.2631 0.1930 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4583 -2.5144 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 -0.0629 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 -2.5361 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -0.0835 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4785 -1.2973 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4686 -0.2151 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -1.3453 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4597 1.0976 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 1.0368 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 1.0710 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -1.3512 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8614 -0.2566 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 0.9851 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -0.1916 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.1930 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 0.8772 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0531 2.1172 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0774 1.3432 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 -0.8075 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -2.5256 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 -3.3754 0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -3.4377 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 -2.5558 -1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -2.3345 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0209 2.0609 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1094 2.0249 0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3938 -2.2773 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 3.1658 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 3.0077 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6798 1.4366 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6044 1.8392 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 -1.2828 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4872 -1.0292 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M CHG 1 5 1 M END > 72322 > 0.6 > 1 > 27 1 -0.36 10 -0.14 12 0.21 13 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.56 24 0.56 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.36 5 -0.21 6 0.49 7 0.36 8 0.14 > 1.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 2 18 19 23 rings 5 3 4 17 21 24 rings 6 11 14 17 20 21 22 rings 6 5 6 7 8 9 10 rings 6 5 7 11 12 13 14 rings 6 9 10 15 16 18 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00011A8200000001 > 74.0187 > 51.135 > 10411042 1 17763743596157118607 10595046 47 18267582583916563774 10763959 59 17530958073176976301 10906281 52 18337689571913792126 11315181 36 17489593389557324272 11405975 8 18336826497966564258 11578080 2 17272836852700231792 12107183 9 17834395614089439600 12236239 1 18343018891545842005 12403259 415 18040705970228582244 12788726 201 17774447087679405408 12838862 33 18338779153498526073 13140716 1 18335699498716957386 13177829 73 18413387618264120600 13533116 47 17775004540713029430 13785724 45 17761490292698600650 14251764 18 18334572465191969008 14790565 3 18410015424913471945 15099037 51 18410575084810966958 15183329 4 18411702080087314468 15196674 1 18410292548829452647 15420108 30 17191238426864156232 15788980 27 18408887360147615120 1601671 61 18410291389531141644 17844677 252 18337117889664097515 1813 80 16950279624624058980 18335252 114 18337943507581722429 18681886 176 18271799146579307200 19141452 34 18409447016198769654 19611394 137 17969799643313252211 20511986 3 18270948125001420944 21033648 144 18263913500983351708 21033648 29 16950829375852816261 21033650 10 16628870350964048624 21236236 1 18340486763944737519 21267235 1 18410299129194331171 21279426 13 18339925892274972270 21421861 104 17895178971443487442 21709351 56 18409160017825733245 21859007 373 17897419766712807308 23402539 116 18201433692594628613 23558518 356 17753897421836422482 23559900 14 18200589315257536928 23569917 315 18411423912505635943 25147074 1 18338498786512828859 2838139 119 18411695474776123813 3004659 81 18408888426132850356 335352 9 18410012126800348334 34797466 226 17059782225191022460 350125 39 18409166584588271629 3545911 37 18413109459049583081 3680242 22 18262514793581152530 38695281 34 18273214175311645967 4017518 198 17489875921687750486 404807 14 16621828855320299374 4073 2 18041283283159081978 4214541 1 18411699910923186045 4340502 62 16588028987123141899 474 4 18040719211744422717 495365 180 17417803002752023208 5104073 3 18335136544030667506 542803 24 17675926507992658540 543358 83 18408323307083878938 54446538 1 18411135840368454789 559249 180 18412542106992339574 57724786 102 17313393386773184660 59755656 215 18341618070845790334 59755656 520 17530963596758054779 6138700 20 18337675196616573950 6328613 192 18262526995836636236 633830 44 17749386035496400938 7226269 152 18060703874808447865 9709674 26 18341057418726674718 9996256 80 18340488967162694619 > 465.45 13.77 2.4 0.65 0.23 0.4 -0.01 -4.16 0.24 0.3 -0.05 0.06 0.04 -0.76 > 1085.072 > 235.7 > 2 5 10 $$$$