54704915 -OEChem-04242411423D 42 45 0 0 0 0 0 0 0999 V2000 -0.5529 -1.5645 0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 2.8695 -0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4629 2.0401 0.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 1.1033 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 0.8564 -1.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7389 -0.0861 1.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9089 -0.3032 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 1.9916 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0893 1.4403 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 0.0756 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -0.8262 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 -1.1695 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 1.6583 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -0.6122 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 0.7188 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 -2.2126 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -2.5572 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 -3.0739 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 1.2828 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 1.2699 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 0.3418 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 -0.9068 -1.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 0.7016 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 -1.7454 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9964 -1.2923 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 2.9692 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 2.1504 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 2.1249 0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 1.3541 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -0.3617 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 0.1749 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4206 -2.6270 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -3.2635 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -4.1487 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.2252 -1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 -1.1171 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4552 1.2908 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 2.2947 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 -1.2358 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6735 1.6618 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 -2.7230 -0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 -1.9086 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 36 1 0 0 0 0 2 13 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 35 1 0 0 0 0 6 23 1 0 0 0 0 6 25 2 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 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 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 54704915 > 0.8 > 1 23 21 17 16 12 28 26 29 14 11 9 25 27 20 3 5 30 18 22 7 13 19 4 6 10 8 24 2 15 > 33 1 -0.53 10 0.14 11 -0.14 12 0.03 13 0.62 14 0.05 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 0.62 2 -0.57 20 0.44 21 -0.14 22 -0.15 23 0.16 24 -0.15 25 0.16 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.37 36 0.45 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.62 7 0.12 8 0.3 > 4.6 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 4 7 12 13 14 15 rings 6 4 7 8 9 10 11 rings 6 6 21 22 23 24 25 rings 6 7 11 12 16 17 18 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0342BB1300000001 > 64.5813 > 45.745 > 10835480 77 18335691716226304325 108634 29 17968104135141304114 11135609 12 17677909001194858083 11135609 187 18336829818003657996 11578080 2 13263546840850549574 11595378 159 16128384722579021371 11963148 33 18261103136246699898 12107183 9 17982461399753784905 12166972 35 17894918386981742206 12236239 1 17775288265640498209 12422481 6 17059496214501851839 12596602 18 17346319344850987947 12730499 353 18409451405992865122 12788726 201 17346326968375883521 13009979 54 17557988334449209202 13103583 49 17775293759731832107 13140716 1 18124874822464874488 13402501 40 18260268581456660987 13544653 18 18335141981965737237 13782708 43 17386562449923336634 14341114 176 18412549786678428573 146900 427 18060697320920228736 14787075 74 18408038537255426571 14790565 3 17760657253673606868 14849402 71 18057041526389633128 14863182 85 18410298012724374350 15196674 1 18410571764938202359 15510800 12 17242747626713047235 15537594 2 18201998867504782743 16110190 28 18343867710660489303 17349148 13 18260267438546856848 17492 89 18196933275575434790 17844677 252 18339645534021543221 18785283 64 18188491414175789548 19377110 9 18202278091707367432 200 152 18342738511759470185 20028762 73 18272084981080724974 20645477 70 18333731308378508464 21197605 99 18267025135938373258 21267235 1 18340773646364193862 21521721 280 18270963578558055056 21623969 137 18334861640322433011 221490 88 18335981974067620023 22149856 69 18337687381501668185 22393880 68 17750787758087052087 22950370 63 18343865511373028315 23559900 14 18266446620875005129 23598288 3 17702939224197484917 314194 84 18343013402583003639 350125 39 18411419505947122562 3633792 109 18338226091329570629 3737641 26 18340771433712140615 4073 2 18186806889626498473 4093350 32 16773800321060261796 4325135 7 18409447003071164311 4340502 62 18343013433133116808 46194498 28 17676488380015070212 484989 97 18335150799676754674 5104073 3 18340481149747015304 59755656 215 18408890646562844926 7970288 3 17688022012515713010 > 481.94 13.9 2.91 0.9 12.57 0.7 -0.01 3.67 1.46 -2.63 0.02 1.12 -0.1 0.16 > 1064.828 > 255 > 2 5 10 $$$$