70714078 -OEChem-05112414493D 45 48 0 0 0 0 0 0 0999 V2000 -2.6692 -1.5877 2.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 -2.0849 1.9227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 -1.4223 -2.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4485 -1.4839 0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -0.8634 -0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -1.4183 -0.8068 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 0.5349 -1.4004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -0.7797 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 -1.0643 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -2.1994 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -1.4672 1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5093 -0.1688 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 -1.5144 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 -0.7516 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 0.6597 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 -0.1345 -1.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1271 0.4707 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 1.2796 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3045 0.5393 -1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 1.1445 0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9223 1.1790 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4056 1.3703 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2932 2.6197 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 -0.8063 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7367 2.7126 1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 1.9004 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.3360 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -1.0552 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 0.2921 -0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 -2.1036 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5995 -0.3981 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -2.3715 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -3.1732 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -0.6493 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6811 0.5117 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7570 0.5539 -2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7993 1.6498 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6724 0.9074 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 0.9908 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0255 3.1121 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 3.2753 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0206 2.9449 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8025 1.4382 -1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8252 1.8749 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9278 4.3805 0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 24 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 2 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 22 2 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 25 27 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 70714078 > 0.8 > 3 39 28 35 8 26 43 17 47 44 37 33 24 27 7 16 18 45 38 23 30 2 34 11 36 15 22 21 19 9 25 41 31 12 46 20 29 32 1 13 10 5 42 14 40 4 6 > 36 1 -0.57 10 0.36 11 0.57 12 0.12 13 0.63 14 0.36 15 0.09 16 -0.15 17 -0.15 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.84 25 -0.15 26 0.14 27 -0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.66 40 0.15 41 0.15 45 0.15 5 -0.48 6 -0.66 7 -0.55 8 0.3 9 0.3 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 12 16 17 19 20 21 rings 6 15 18 22 23 25 27 rings 6 4 5 8 9 10 11 rings 6 6 7 14 15 18 24 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 043702DE00000003 > 89.123 > 50.863 > 10165383 225 17821736009586329358 10498660 4 18260830435750082736 11089746 13 18410004433912670574 11595378 159 14851596666182452535 11720765 8 18201441325405595668 1200032 147 16298687048435503124 12166972 35 16343705395950057590 12363563 72 12463578395434182482 12403259 415 18334021613982170155 12633257 1 16226316135763262701 12892183 10 12251898179445830719 13150687 139 11598577304497113450 13761468 95 15956380834467020373 13878862 14 17897418659058786869 13944108 23 18048036272612294613 14211702 104 10015282681971255045 14429115 67 8790888501424826229 14528608 73 18341886399207020253 14848178 5 9871749105138244965 14848178 96 18408880771736718729 14863182 85 8574424349083090472 14950920 106 13118268287667908005 15183329 4 17561086877879124277 15210252 30 18113903792622517884 15238133 3 18335415708621031650 16992610 120 7996810205569177166 17349148 13 14979687601596186111 19301679 30 9943523064300183615 19377110 9 14201682017230300993 193927 3 12031790296787213223 19752476 56 18342167908322118056 21033648 29 18186804720451852945 21315764 119 16486697948837697381 21421861 104 13767920209196297690 21475661 188 18263922301366150192 21968339 14 17346310561975690520 22122407 14 18265617572899075401 221357 26 18201722803860037932 22289505 5 18201442493341560940 23559900 14 17385999520896151666 25222932 49 13623831448043840361 2838139 119 18411689972917664685 3004659 81 16343416207481466503 3117164 225 12542347318427549471 312425 54 10881674668808829549 3388396 114 16629966667036294376 34797466 226 18130785690170983983 44062 13 11455355911293197603 44317340 157 18131070463524075157 474 4 18410282623698089113 495365 180 18335408067484302426 5081480 168 17912681078743366644 5104073 3 17676200273914634251 513532 50 17917416645232585280 5252454 2 17894629261919697250 5718773 13 11527683942332219124 57527585 21 17471292228813436132 59682541 52 17632577119833246709 6086070 43 18410293614235037426 633830 44 18341885299426685447 7808743 9 17532379845048815788 960060 61 16917349250949972564 9658208 31 18041287641891959027 9937071 3 9871165269735570117 > 518.12 14.42 2.92 1.95 17.66 1.68 0.11 9.17 6.25 -3.17 -1.04 -0.72 -0.72 2.01 > 1138.715 > 276.7 > 2 5 10 $$$$