16297767 -OEChem-04272400173D 42 45 0 0 0 0 0 0 0999 V2000 -7.1096 1.5170 -1.0622 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5140 -0.0554 0.3760 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8079 1.8844 1.0598 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9778 -2.8018 1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -0.8206 -0.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -1.6726 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3022 -0.5560 1.0216 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1348 2.3005 1.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4950 2.0515 -0.5364 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 2.7474 0.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 -1.9766 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 0.1469 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3239 -2.6532 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9801 -0.5718 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 -0.3829 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -1.8554 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 -0.8350 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 0.2061 -1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 0.2443 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 -0.9883 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 0.6460 -1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2183 0.4855 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5803 -0.1161 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 1.1730 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 1.0143 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -0.0763 -1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6287 0.9452 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -1.6372 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7239 -2.7170 0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 0.8997 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 0.6775 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -3.4466 0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -3.1156 -0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -1.0101 -2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7889 0.1461 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 0.3178 -2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 0.3527 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 -1.8543 -1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 1.1077 -2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0915 -0.2684 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1470 -0.2117 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 3.6067 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 16 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 2 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 25 2 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 26 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 M END > 16297767 > 0.8 > 1 11 17 5 13 21 22 16 7 20 19 4 15 6 10 14 18 9 12 3 8 2 > 34 1 -0.34 10 0.57 11 0.37 12 0.37 13 0.3 14 0.3 15 0.41 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 0.16 24 0.29 25 0.29 26 -0.15 27 1.16 3 -0.34 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.27 5 -0.84 6 -0.66 7 -0.62 8 -0.71 9 -0.71 > 5.2 > 8 1 4 acceptor 1 8 acceptor 1 9 acceptor 3 5 7 15 cation 5 8 9 10 24 25 rings 6 17 19 20 24 25 26 rings 6 5 6 11 12 13 14 rings 6 7 15 18 21 22 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00F8AF2700000001 > 81.2049 > 40.778 > 10 15 17530686523805986085 10006869 2 18337382752203159964 10165383 225 18259991475131467214 10638233 991 17988925552782389825 10670039 82 15985115075966415641 10981352 41 11386362656246634656 11181472 205 17772476690930630241 11991303 11 16200142214778812645 12236239 1 17917709072602851279 12403259 415 18041837311874611783 12596602 18 18272934933933719387 13533116 47 18189616055551641338 13668630 136 10087639299694269837 13685833 64 8790885181230496599 13862211 1 9367349236311185636 13878862 14 18263062363087771254 13955234 65 18188765029700205706 14020679 6 17241047724856983472 14211702 104 8213842804789015665 14216079 64 9079119955782303145 14251740 57 11963658986069009072 14347332 77 9295296036331048939 14461889 52 17676214588803430203 14528608 73 18202560687523076222 14565420 104 18259980501010069034 146900 427 18410009910017039610 14840074 17 18060699485805642709 14849402 71 18341617044860926641 14931854 50 17846511352577276512 15183329 4 15482677878930326904 15188451 53 11458416947058774150 15475509 35 15937521556255953514 15510800 12 9871754619786965748 15575132 122 17917431974124358425 18335252 114 17989210335448219524 193927 3 10231763314091436118 1979834 28 17749390347796800582 20397935 70 12396295950921427168 21033648 29 18260268590099096082 21130935 74 18041001679618611515 21315764 119 15482678969762622548 21521721 280 18411985745903833587 21585482 111 18265053544249947077 21792934 111 17677319516358325949 22061861 79 10807930466477195225 221357 26 17775571914556586384 22224240 67 18113900468523019427 249057 25 17274547507645805346 27425 322 18201438112211377182 2838139 119 18410844456822947774 3004659 81 12535628271663584934 3472631 163 18201720678019719926 34797466 226 17989492892229252631 3504750 166 11891321050893853779 394071 54 18410859875624230220 4073 2 18260833721980852371 4093350 32 17846786186906293540 4340502 62 16515684433688512594 44317340 157 17917711331354917206 445580 126 18340476825416392520 465052 167 8646767815685369176 5080951 261 16371285649756000115 5104073 3 17604984810935579289 531348 171 8574711300665310323 5758199 1 18408608054883801859 59682541 52 17203339897011115332 6438161 24 11887675044249977108 6697151 62 17248329541239307739 6898599 12 17844804982790882654 9658208 31 18187659037204136978 > 498.07 19.92 2.47 1.23 17.25 0.27 -0.09 -15.4 0.36 -3.32 0.69 -0.19 -0.16 0.79 > 1091.679 > 270.1 > 2 5 10 $$$$