56588696 -OEChem-04232417203D 40 42 0 1 0 0 0 0 0999 V2000 -7.1941 -0.3283 0.5214 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 -0.9580 0.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 0.2831 -0.6595 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5535 1.0783 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 1.6246 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8593 2.4335 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3773 2.5316 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 0.1207 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 1.1740 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 -0.7784 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 -1.0931 -0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2909 -1.6981 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -0.1129 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 -1.2199 -0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 -0.1637 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 -0.4795 -1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1112 0.1027 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -1.7800 1.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 -0.5285 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 0.0538 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 -0.2618 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4932 2.1297 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6363 1.5663 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 1.9478 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 3.4362 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 3.1679 -0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 2.9943 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 -0.3314 -1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -1.3351 -2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -1.9798 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9063 -2.5017 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4344 -2.1503 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 -2.1721 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 -0.6852 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 0.3471 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.1625 2.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -2.5850 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 -2.1975 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 -0.7749 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 0.2634 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END > 56588696 > 0.8 > 1 3 6 4 5 2 7 > 25 1 -0.11 10 0.37 11 -0.15 12 0.28 13 0.31 14 -0.15 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.56 20 -0.15 21 0.11 3 -0.84 30 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.62 40 0.15 5 0.37 7 0.14 8 0.1 9 0.17 > 4.8 > 7 1 1 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 6 15 16 17 19 20 21 rings 6 3 5 6 7 8 9 rings 6 4 8 9 11 13 14 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 035F799800000001 > 64.1975 > 35.55 > 10688039 33 18187647989857123069 11405975 8 18340207496232901531 11796584 16 17095522864153406978 12236239 1 17703516558380839629 12403259 415 18040994055787358117 12553582 1 18341616980177363214 12616971 3 18202280329754600103 12633257 1 18413108368254841558 12644460 14 18410578431170888752 13140716 1 18270116941297590174 13167372 99 18131082502608043801 13533116 47 18260829301873455019 13540713 5 17984970746906678958 13782708 43 17894634777417354443 13862211 1 18411700963132489255 13955234 65 17895479241044337844 14251764 18 18343021120338411140 14739800 52 16844154839604986240 15420108 30 17414979530138771556 15475509 35 17603856793926332754 15788980 27 18333729117829123599 15961568 22 13542463181036796250 17349148 13 18060143149800819295 17980427 23 16844707842419215932 1813 80 18341906138528618212 18222031 100 18201727215202524422 19784866 240 17023465219171983050 200 152 17917997196325962621 20028762 73 18060701693134425511 20369508 70 18408603669511059716 20612939 158 18271252706654647693 20645477 70 18411141341868074958 21033648 29 17895182334070603125 21065201 7 16732980955498649433 21267235 1 18272101469332807278 21344244 78 17989483017767370616 21792934 111 17561366167751261721 23503953 91 17917991693671224174 23557571 272 14763806168926731601 23558518 356 17689713490704979742 23559900 14 16660365900137874871 25147074 1 18057876034318327862 3004659 81 18272098205220913804 3411729 13 17845083155818905520 345986 75 18267291050648666514 34797466 226 15791740731984668847 4072396 5 18272650134277723374 4073 2 18117845623374848443 4340502 62 17385723643068286360 465052 167 18333456442940111650 474 4 18199475535653503225 4990 188 14418137305508676358 5104073 3 18200034074733508403 67856867 119 17703501216030074049 8863177 126 17968672630082146995 9841814 1 18411421713750359688 9971528 1 17703797985701577118 9981440 41 17123651931987988937 > 422.28 14.36 1.98 1.29 12.76 1.05 -0.37 -5.13 -4.45 -3.58 -0.3 -0.53 -0.46 -1.08 > 888.559 > 243.9 > 2 5 10 $$$$