9910220 -OEChem-05142414103D 48 51 0 1 0 0 0 0 0999 V2000 6.2269 -0.0491 -0.1576 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -0.5289 -1.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6321 1.2293 -0.7843 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7965 -2.1992 -0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.5072 0.4801 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0691 2.5627 -0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8808 0.1431 0.5335 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0328 1.3945 0.4125 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5346 2.4101 -0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 1.5250 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 2.8901 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 -0.8817 -0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 1.0499 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 1.2723 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 -3.3059 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 -2.6822 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -4.5438 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 -4.1527 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 0.6996 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 1.0861 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 0.3839 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4701 0.7704 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 0.4193 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0059 -0.3937 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3973 3.3183 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -0.2941 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 1.9184 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 3.3860 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3071 2.1217 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1658 1.4078 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 1.4237 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 3.4435 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 3.4980 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 0.2577 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 1.8248 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 1.7369 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 -3.1790 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -3.3113 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1148 -2.1306 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -2.5688 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -4.7197 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -5.4429 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -4.2613 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4565 -4.7561 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 0.6663 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 1.3532 -1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 0.1125 2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 0.8042 -2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 27 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 32 1 0 0 0 0 11 33 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 M END > 9910220 > 0.8 > 1 2 > 22 1 -0.08 12 0.57 13 -0.14 14 0.27 15 0.3 16 0.3 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 3 -0.81 4 -0.66 45 0.15 46 0.15 47 0.15 48 0.15 5 0.27 6 0.27 7 0.06 8 0.14 > 5.2 > 6 1 1 hydrophobe 1 2 acceptor 1 3 cation 5 4 15 16 17 18 rings 6 13 19 20 21 22 23 rings 8 3 5 6 7 8 9 10 11 rings > 23 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 009737CC00000001 > 66.7696 > 30.446 > 10162869 55 8141807258025325549 107951 10 18340775840871085846 11578080 2 17197135575838392041 121448 382 18342451526371523349 12553582 1 17618509117759199782 12643181 29 18339932503301221038 12714826 92 18057341671888722286 12788726 201 18117844532110510634 13004483 165 18051415368149506570 13140716 1 18052260883890029297 13149001 5 17762303184183456613 133893 2 17691113847633167509 13538477 17 18260827154780339652 13540713 5 17482257220687375533 13583140 156 17022910046734590416 13681431 1 17330548748741488771 14844126 61 18338790247557327258 14866123 147 18411703217969623483 15042514 8 18337398265245569363 15230672 131 18192724350340789054 15309172 13 18338238163211846385 15422964 175 17548126092667265274 16752209 62 18264472044284495947 16945 1 18411703196642200569 1813 80 17618798289085267670 20028762 73 18200879599528903647 20567600 347 18341044104380349999 20645476 183 18334008385081971604 21033648 29 18268694053330456440 21033650 10 17344094917281520488 21524375 3 18200026240190563423 21731516 1 17761212515545546698 22224240 67 18271254833133101001 22849339 104 18339659905409715430 22907989 373 18193285301946682701 229495 10 15667954122247835796 22956985 138 17900833643354300099 23184049 29 17978789335347779656 23366157 5 17614562540903359257 23419403 2 17053919521680356303 23557571 272 18053084401405057392 23559900 14 18273498962725668248 23598288 3 17969235592803931314 23728640 28 18410009948946155994 3091708 16 9053916954107630227 3380486 145 17055821908629307242 352729 6 18340777042955143029 3759504 43 18409448068365465364 4015057 19 17274809273719110640 43471831 8 18195801873762355049 4409770 3 18335982081711288967 465052 167 17824005487611882561 532947 4 17979356352820379430 58807428 26 18268158551926675161 59025328 239 16548303915596092039 59755656 520 18341614780573864985 70251023 43 17686347868443297674 7364860 26 17693090769413119825 81228 2 18197489843053966787 90525 40 18260266313460617016 9981440 41 18263364677140592897 > 469.43 7.95 4.67 1.4 14.47 7.24 -0.08 -3.5 0.19 -5.26 -0.2 -0.24 -0.09 0.17 > 987.816 > 271 > 2 5 10 $$$$