2820305 -OEChem-09192608023D 39 41 0 0 0 0 0 0 0999 V2000 5.6742 2.0709 2.2107 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 -3.0088 0.8637 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 -1.3725 2.0613 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8333 -1.5862 -0.0110 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 3.5049 -0.6680 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 3.2136 -1.1282 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 3.4161 0.9406 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9181 -0.3210 -1.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0982 -0.2280 -0.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -1.1425 -0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -2.4370 -1.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 -2.4375 -0.6736 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2141 -0.5928 -1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 0.9585 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -0.5899 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9485 -1.1812 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 0.8237 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5717 -0.4894 0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -1.1855 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 -0.8190 0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 1.3670 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4935 0.7910 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3845 -1.3950 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 0.5619 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2431 2.0924 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6264 -1.1782 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 -1.6792 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 2.8436 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -1.3053 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 0.3031 -2.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6781 1.4343 -0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -2.4721 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7433 1.0110 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 2.3844 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1916 1.8423 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4649 2.9751 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3583 -1.2343 2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7869 -2.2015 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5778 -0.6436 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 25 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 21 28 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 2820305 > 0.8 > 1 5 20 17 14 15 16 8 18 11 9 10 19 12 3 6 2 13 7 4 > 31 1 -0.06 10 -0.71 11 -0.34 12 -0.34 13 0.44 14 -0.33 15 0.05 16 0.3 17 0.06 18 0.11 19 0.43 2 -0.34 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.18 27 1.16 28 1.16 3 -0.34 31 0.15 32 0.15 33 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.28 9 0.31 > 5 > 5 1 1 hydrophobe 1 10 acceptor 5 8 11 12 16 19 rings 5 9 10 14 17 18 rings 6 15 20 21 22 23 24 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002B08D100000001 > 35.1074 > 25.373 > 10 15 18342734165695678450 10319926 262 18337108961076357774 10670039 82 18263949729364861796 11595378 159 18261384559609066290 12107183 9 17683514049137298802 12166972 35 17023188274726075287 12403259 118 18408604742989256812 12403259 415 18202849846771032612 12403260 363 18335421287561931484 12422481 6 18269293342880141785 12596602 18 17603863438309343128 12892183 10 18334848429683525238 12925494 130 18198060279246863185 12930653 34 18338239254370851695 13540713 4 18198073468996249999 13914758 101 16153695515090379983 14178342 30 18188780443830642815 14466204 15 18338792300593547928 15188451 53 17821721767021153354 16990366 60 17681280185508865131 17349148 13 17168155558443731767 18222031 100 15213012765805181134 19304144 158 9438818579656715394 19319366 153 12966866593090246669 21033648 29 17987782056753030464 21049683 118 17754175285057231409 21315764 268 18342730845559539984 21315764 371 16298946592787181520 21792934 111 18408892824321780049 2215653 11 11602814730939854467 23559900 14 17838901438705684566 23845131 108 17617398186346556489 3117164 225 17973998458464928122 3187 122 18261111893758356221 3886686 26 17755570551942719426 392239 28 18337117859963687355 393628 194 14762912365264280322 4144715 1 18192718847590728090 469060 322 18266481895779310217 508706 21 18337952264439972252 5104073 3 18267592303454422347 5969126 39 18342448262860900071 6004065 56 18196373848133584095 6913067 236 18343022224520007519 7399639 24 18201729439827253223 960060 61 10953731223401510562 9981440 41 18335701581713195315 > 512.73 15.14 3.55 1.54 8.63 2.64 0.41 -0.71 8.56 -3.49 -0.09 1.09 -0.06 2.65 > 1106.289 > 291.3 > 2 5 10 $$$$