6857686 -OEChem-04192410523D 51 54 0 1 0 0 0 0 0999 V2000 4.5303 -0.8050 -0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3404 -0.2571 0.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -0.3819 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3301 0.9031 0.0209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4998 -0.0452 0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1062 0.8908 -0.5158 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2763 2.0223 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 1.4601 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2235 -0.6326 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3302 -1.5433 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 -0.3509 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6251 -0.2822 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8423 2.1749 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -1.5029 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 -0.3296 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 2.1142 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -1.9441 -2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 0.8635 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 0.1822 2.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9977 -1.4721 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 0.8954 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 -1.6350 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -0.3247 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 0.9736 1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0915 0.8396 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 2.9442 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 2.2576 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 1.5903 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 2.0546 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7518 0.1750 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -0.6856 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8604 -2.4399 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -1.3545 1.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8379 0.2223 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 3.0503 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 2.3121 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 -2.3844 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2946 2.1442 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8092 3.0119 -0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4838 -1.7153 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -1.7995 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8384 -2.7165 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 -2.3830 -3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8061 -0.1975 1.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 1.2698 2.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 -0.1908 3.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 -2.4373 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0929 -1.2781 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 1.7946 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9535 -2.3678 0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -1.9875 -0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 40 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 12 19 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 2 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > 6857686 > 0.6 > 1 2 > 19 1 -0.68 10 -0.29 11 -0.14 14 -0.15 15 -0.14 16 0.14 18 -0.14 2 -0.57 20 0.14 21 -0.14 22 0.06 23 0.49 3 0.14 32 0.15 37 0.15 40 0.4 49 0.15 5 0.28 6 0.14 > 3.4 > 9 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 19 hydrophobe 1 2 acceptor 5 3 4 5 7 8 rings 6 15 18 20 21 22 23 rings 6 3 4 6 10 11 14 rings 6 6 11 13 15 16 18 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 5 > 0068A3D600000001 > 76.4898 > 45.776 > 10319926 262 18194384620881244170 10646746 165 18409449146244104980 11132069 177 18412263930660950811 12166972 35 16950281819009202309 12236239 1 17167581562129375896 12403259 415 18060132124931182328 12553582 1 18187944849896570361 12633257 1 18334294240804310441 12788726 201 18335710433314017537 12839892 36 18262501624673476194 128620 24 17847061082140734247 13140716 1 18263638648550500266 13224815 77 18334860519531101925 13533116 47 17313095337221909299 13675066 3 18130783451675318800 13862211 1 18260823826486478171 14115302 16 16877949364138834130 14178342 30 18192426368638480696 14252887 29 18131637763635834661 14790565 3 17254004558889652237 15196674 1 18335423512639924425 15536298 74 18341900683978115725 15788980 27 16370720431415650431 15848702 151 18059868224939411567 15961568 22 18187652469851015004 16945 1 18263089816138905733 17349148 13 17603585222854003459 17980427 23 18126546041858785292 1813 80 17603312561498474309 19141452 34 18202288035142577119 192875 21 16443068287569516597 1979834 28 18060424637467168580 200 152 18201720669809404625 20028762 73 18339918315916673991 20645477 70 18202009802227826223 21033648 29 17631431424306047048 21069387 34 15792011143120454104 21267235 1 18334868216476538699 21421861 104 17823411604834471051 21637258 2 15285902634347522192 21792934 111 18263359201837674417 22182313 1 18271242703575185996 23402539 116 18337945783534392423 23557571 272 18341337699427735093 23559900 14 18268717112581795134 239999 70 18413113857312528206 2871803 45 18334014986678638773 3004659 81 18040719168620546677 3286 77 17676199169717693772 335352 9 18334859420451893669 3411729 13 18191023611499274856 350125 39 18334575776253577804 3680242 22 18260266300723272337 3886686 26 17109004861185084194 4072396 5 18261384546866654195 4340502 62 16343704360931686903 465052 167 18040716978276883746 5104073 3 18199746938440937857 5374978 207 18334011713497055289 542803 24 13973965415618846067 59755656 215 18334580096589906895 621550 34 17846213337074275468 9709674 26 18411145731577845951 > 461.59 10.75 2.1 1.44 8.21 0.46 0 -1.41 -3.09 0.17 0.48 -2.45 -0.53 1.02 > 1000.287 > 252 > 2 5 10 $$$$