24988800 -OEChem-04232410033D 56 59 0 0 0 0 0 0 0999 V2000 1.9319 2.3211 -0.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 0.5143 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7719 0.4618 0.1296 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 0.1635 0.1172 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 -1.0342 0.7491 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6274 1.0477 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6593 -0.4666 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0275 1.5240 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0575 0.0594 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5206 0.4274 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1254 0.9110 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 0.5394 -1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 0.2282 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2634 0.2532 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3651 -0.9567 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4077 0.4523 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4576 0.1411 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 -2.2026 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -2.9578 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 1.2819 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8864 1.1896 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 -4.2653 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 0.0442 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 2.2423 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1004 -5.0357 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 -0.0386 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0875 2.1470 -0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 1.0077 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 1.9017 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7079 0.2741 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7332 -1.4076 -0.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -0.6925 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5574 1.8242 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9455 2.4147 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9759 0.9028 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6103 -0.7372 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6926 0.1060 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1263 1.7799 -0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6706 1.1771 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 0.7065 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 0.1305 2.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 0.5335 -2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 0.0220 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -1.9932 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 -2.8463 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5213 -2.3390 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -3.1791 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4866 -4.0494 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0617 -4.8930 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 3.1411 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -5.2947 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5475 -4.4463 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -5.9644 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 -0.9241 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7253 2.9614 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7291 0.9326 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 15 2 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 41 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 24988800 > 0.8 > 1 4 11 9 13 8 10 7 5 3 2 12 6 > 33 1 -0.57 10 0.1 11 0.27 12 -0.15 13 -0.15 14 0.12 15 0.45 16 -0.15 17 -0.15 18 0.06 2 -0.84 20 0.54 21 0.09 23 0.18 24 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.81 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.63 50 0.15 54 0.15 55 0.15 56 0.15 6 0.37 7 0.37 8 0.27 9 0.27 > 6.2 > 8 1 1 acceptor 1 2 cation 1 25 hydrophobe 1 3 cation 6 10 12 13 14 16 17 rings 6 2 3 6 7 8 9 rings 6 21 23 24 26 27 28 rings 6 4 5 15 20 21 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017D4C8000000001 > 103.5526 > 40.628 > 10 15 16588022455111425996 10411042 1 17829039919797110402 10595046 47 18411981330825107209 10906281 52 17895774927344988381 11135926 11 18410847755658830047 11421498 54 18059574624853267473 11719270 70 18411696565070101970 12107183 9 17335348134857056953 12236239 1 18131632279326886736 12788726 201 17203050669528803763 13150687 139 18411990161246388342 13383668 254 17845106219265492321 1361 2 18409729538752231810 13631057 29 18200307862072401103 13692114 37 18057871623414074334 13835254 42 17404857545714597254 13968360 50 18411134710344117787 14790565 3 18410856589952772940 14840074 17 18114178657153170207 15183329 4 18060422421823862769 16728300 4 17171491335879871946 16993438 75 18191026909923739883 17138139 8 17772162436151931615 17980427 23 17096375101502365383 18365409 1 18269835496581239439 18681886 176 18337946908541459288 19319366 153 18272926094448334991 21033650 10 17129617646585288368 21049683 118 18195785557471645178 21054139 6 18271799164229123031 21344244 181 18060149717297238078 21792961 116 13398642658399270956 22224240 67 18410007749563872712 23516275 137 17202507553445277143 23559900 14 18187925140096990153 23569917 315 18342179960127984030 23576562 1 17971486345305311540 27425 322 18271528705990992716 335352 9 18334861620029050020 38695281 34 18410576188596677298 4017518 198 18272662255694188142 4073 2 17603874441788475401 4093350 32 18262520291471353753 4340502 62 18411984658791726351 5486654 2 18341614841109420216 5758199 1 18412544327295162008 59755656 215 17894911797758279888 59755656 520 18341608260892631614 8272917 22 18339365154140180083 9658208 31 18129933615651111194 > 550.43 17.23 3.67 1.15 17.71 7.43 0.04 -13.05 -0.54 -2.78 -1.15 0.59 0.1 -1.42 > 1180.087 > 304.9 > 2 5 10 $$$$