67441403 -OEChem-05062419283D 45 48 0 0 0 0 0 0 0999 V2000 6.1310 -2.2980 0.3794 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8607 -0.2002 -1.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -1.4712 -1.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0419 2.0093 -0.7012 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 2.7491 0.2971 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 0.6059 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2589 -0.0651 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 0.6833 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -0.1486 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3307 1.9852 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 0.1023 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1375 -1.3831 -0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -0.7013 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 2.6137 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1877 -0.2531 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -0.3220 -1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -1.4271 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0499 -0.5364 2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6835 -1.0476 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9983 -1.6003 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 -1.5806 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 0.7459 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 3.9425 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 -1.9094 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 0.4172 1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9402 -0.9105 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5099 -0.4460 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3162 1.1663 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4561 -2.2863 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0065 3.6871 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 0.1015 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 2.2857 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -1.8651 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -1.0226 3.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -0.9903 2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 0.5226 2.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 -1.1829 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -2.3687 -0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3936 1.7837 0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 3.7809 1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 4.7660 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3241 4.2603 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 -2.9428 0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9458 1.1948 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6225 -1.1664 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 12 2 0 0 0 0 4 8 2 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 30 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 67441403 > 0.8 > 2 16 13 17 10 9 18 11 15 6 14 7 12 5 8 4 1 3 > 34 1 -0.19 10 0.1 11 0.4 12 0.14 13 -0.14 14 0.16 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 0.31 20 0.19 21 -0.15 22 -0.15 23 0.37 24 -0.15 25 -0.15 26 -0.15 29 0.15 3 -0.71 30 0.15 31 0.15 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 5 -0.87 8 0.11 > 4 > 8 1 3 acceptor 1 5 cation 1 5 donor 3 2 4 8 cation 5 2 3 7 8 12 rings 6 15 21 22 24 25 26 rings 6 4 6 7 8 10 14 rings 6 9 13 16 17 19 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040512FB00000002 > 80.454 > 40.708 > 10074138 170 17617914964683984904 105312 117 10879981476267156257 10928967 22 17968364719719074243 11140007 195 17346602958705489902 11796584 16 17458900432136915935 12107183 9 18342184315450564897 12236239 1 17823134532826992326 12403259 118 17846505829385976937 12422481 6 17845940632505140685 12553582 1 18338219497594909174 12596602 18 18413110589032203595 12633257 1 18409455804145254699 12644460 14 18339076115620806472 13103583 49 18337121090169068409 13140716 1 18341325712147742367 13257819 101 12535344550123449993 13540713 4 18189875626311486165 13540713 5 17772740808989242045 13583140 156 18042103458613910445 13590594 115 18341051830805683960 13673619 4 18040156201555873607 13675066 3 17346600781294370551 14251764 30 18335140856220705714 14341114 176 18335993077222672905 14528608 73 7853571292554890543 14739800 52 16843873389981399809 14849402 71 18268717280207332464 14950920 106 18266481939319554467 14955137 171 18341615880333178756 15042514 8 18124877846432820860 15475509 35 17822289106515450507 15475509 8 17630635391004735980 15475509 84 18131639962897403241 1813 80 18272091565591779844 19319366 153 17748824142390596410 20028762 73 18200591522919025279 20715895 44 12535359969441547475 20739085 24 18338807805035531989 21033648 29 17130975478556137819 21267235 1 18336550418023081134 21421861 104 18340481274755110864 22182313 1 18116970321471794972 22849341 161 18273219685770010448 22950370 63 18260834786652212791 235170 7 13984653746662387027 23522609 53 17825986721365563333 23559900 14 16660646301858045655 2838139 119 13183014095195538683 3117164 225 18342457062800470227 3411729 13 18198345259059266216 3737641 26 18192148200718484058 4340502 62 17313387876704163332 465052 167 18335430070738799287 5104073 3 18270973457124741123 7495541 125 18260831513855380894 7970288 3 18334571309160906290 8863177 126 18114468971521216099 9841814 1 18411129251983600800 > 507.87 13.03 2.92 1.64 9.48 2.97 -0.49 -8.52 -4.72 -2.84 -0.69 0.29 -0.31 0.25 > 1127.806 > 274.6 > 2 5 10 $$$$