70680658 -OEChem-04252413003D 41 43 0 0 0 0 0 0 0999 V2000 3.5852 -1.0715 -0.9690 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3587 3.0115 1.5432 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -1.8000 1.2610 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 -2.2040 -0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -0.8729 -2.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 2.3254 -0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0657 0.3663 -0.1636 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 -0.0678 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4297 0.4369 0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 1.6103 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 0.2668 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 2.8396 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 1.3574 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -1.0800 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 -1.7210 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -0.4466 -1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 -1.0949 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -1.7284 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 -0.4542 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -1.1022 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 -2.1308 1.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -0.3284 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5678 1.6862 -0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9845 2.2026 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.6844 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 1.5953 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -0.6952 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 0.3280 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7132 3.7410 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2018 2.7885 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 1.2898 1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 1.2461 2.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -2.2143 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 0.0577 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2511 -2.2220 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 0.0423 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 -3.0450 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2706 0.0361 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3489 2.2290 0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6249 1.5476 -0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0202 3.2141 -0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 20 1 0 0 0 0 8 22 2 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 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 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 21 37 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 70680658 > 0.8 > 2 27 52 29 8 45 26 36 30 13 32 16 39 38 14 18 50 53 47 10 44 28 51 9 37 34 48 46 49 43 19 22 17 21 3 23 31 35 12 20 24 4 1 33 41 15 25 5 42 6 7 11 40 > 30 1 1.45 10 0.36 11 0.36 12 0.23 13 0.23 14 -0.01 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.46 20 0.17 21 -0.11 22 0.44 23 0.57 24 0.06 3 -0.08 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.65 5 -0.65 6 -0.57 7 -0.85 8 -0.57 9 -0.49 > 6.2 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 3 8 20 21 22 rings 6 14 15 16 17 18 19 rings 6 2 7 10 11 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436805200000002 > 40.1194 > 35.54 > 10319926 262 18187361052040175370 10730089 43 18340767152073000800 10912923 1 16298395703107363883 11089746 13 18410852118886627647 11595378 159 15936404503464561029 11796584 16 9582983244895146464 11961588 58 14045451315482241000 12403259 118 18263637523295422664 12403259 415 18338529611239417443 12422481 6 16515950489632397127 12616971 3 16128391341118680543 12633257 1 15357697517466773155 12769317 202 17917427683246106952 12778500 126 18040985216755388208 12969540 114 17059781125341388304 13551218 46 8142077663996237201 13561361 72 18114174199020250341 13878862 14 18270946977976628164 14223995 32 17826218602312962293 14251751 18 9583255907021348564 14251764 38 18272656709804595201 14739800 52 18262222344867899297 14951699 99 18115028622908300484 15238133 3 17822013103274131820 17349148 13 15213013877510633978 17844677 252 18411149042955621411 20715895 44 18411975854008679440 21033648 29 18409168835071506787 21304303 282 15982258713310925252 21388113 180 18128248098258746704 21421861 104 15791729681339946274 21452121 103 18411133654272227826 21475661 188 18339635741480589488 21641784 216 15698008418342410227 21968339 14 17346591981001424184 23559900 14 18338243678239978798 23569914 2 17907813510576577409 268830 7 16226339212654479031 2838139 119 18201145650365346665 2916195 48 18411417358189291731 33382 64 10665230332586301581 341906 21 18187651339846522348 3459 39 17749937870301774965 34797466 226 18060427936551048503 44317340 157 18131635582399259055 465052 167 11819266742273883688 495365 180 18272374178798491086 5104073 3 16878234150930793585 60123966 16 17989491797033730308 633830 44 18408882962149077206 653340 110 17897720956032583421 7064713 232 17821727256036830491 7237137 82 16486400131547238895 7970288 3 11676247767507945648 960060 61 11455627512292965024 > 472.91 15.09 3.16 1.6 15.07 1.93 0.07 11.54 -1.71 -0.32 -0.43 -1.76 -0.02 3.42 > 962.381 > 275.9 > 2 5 10 $$$$