67158896 -OEChem-04162413013D 54 56 0 1 0 0 0 0 0999 V2000 6.0290 -2.9956 -0.3939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.6777 -0.7082 0.5187 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 2.5702 -1.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 -0.7748 0.5034 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.7766 2.0263 0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4603 1.2327 -0.4064 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 0.5309 -0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 -1.9256 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7711 1.0152 0.3947 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3943 -0.1909 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4829 0.2379 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 1.4431 1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 1.6817 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 0.1772 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 1.8381 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9596 -2.9430 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1226 -2.5546 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 -1.4469 -1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 -0.4773 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9272 1.8766 -0.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 0.2143 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1306 -1.0802 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 1.1924 0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 -1.3967 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 0.8758 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -0.4187 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 0.7184 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 0.1555 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -0.9045 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2433 -0.1450 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9936 0.6303 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6197 2.2076 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 1.1533 2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 2.3857 -0.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 0.6485 1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -0.6002 0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 1.2357 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2701 2.8496 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3993 -3.9066 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -2.6549 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -3.1355 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4380 -3.5288 0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -1.9576 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7305 -2.7311 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1339 -2.3232 -1.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -1.0132 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5670 -0.7781 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 -1.1978 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1359 -1.0282 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 2.3084 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8709 2.5256 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4465 -1.8511 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2608 2.2059 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 1.6359 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 34 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 25 2 0 0 0 0 23 53 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 M END > 67158896 > 0.8 > 1 140 45 159 68 76 142 116 79 86 93 158 82 70 28 37 125 55 46 156 38 90 52 155 91 153 34 89 72 137 43 109 50 113 53 47 145 75 10 73 22 111 150 98 127 77 65 62 134 123 83 26 13 61 81 151 49 20 36 112 138 48 147 157 80 4 102 18 107 122 67 100 101 59 103 30 60 121 66 33 139 5 94 19 108 14 106 44 11 144 25 99 136 132 9 92 32 96 27 115 29 40 124 110 35 105 54 63 42 51 97 135 64 16 74 78 120 104 56 6 15 130 148 117 57 141 23 3 119 128 17 114 24 118 152 71 2 126 58 146 133 31 154 21 149 41 7 95 84 143 129 69 88 39 131 85 8 87 12 > 27 1 -0.18 10 0.27 11 0.27 12 0.27 13 0.57 14 0.3 15 0.3 19 0.37 2 -0.19 20 0.37 21 0.1 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 0.19 3 -0.57 34 0.36 4 -0.81 5 -0.9 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.84 8 0.27 9 0.33 > 6.4 > 9 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 7 cation 4 8 16 17 18 hydrophobe 6 21 22 23 24 25 26 rings 6 4 5 9 10 11 12 rings 6 6 7 14 15 19 20 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0400C37000000001 > 81.9426 > 45.673 > 10 15 16200430299214136664 10391435 84 18264196066623168867 10939801 23 18127411374689434910 11089746 13 9367347024856617836 11200772 48 17822838790127355893 11315181 36 18412826906558515649 11524674 6 17132113533094308479 11963148 33 18334569110950137842 12107183 9 18340498759735836593 12166972 35 18412267263714549512 12422481 6 17918276432965882078 12596602 18 18060701684823214568 12616971 3 18041010552551403117 12623949 98 18201165356593179790 12633257 1 16127819711589865215 12760667 363 18342172306774837047 13073987 5 18202282498628798912 13583140 156 16845570894648741537 13782708 43 18411134710939781690 13862211 1 18040713671510657848 14211702 104 18410019857124802458 14251732 16 18342737459793312520 14251751 18 18412829087795000013 14251764 18 18410009958142524456 14461889 52 18341886442515630178 14556957 393 15430044205859105078 14844126 61 18201442510906474275 14849402 71 18128817632998569136 14950920 106 17059776736349230931 15183329 4 18260260858989723682 15188451 53 18272366507912579645 15348495 7 18131911563759559176 15352257 5 18341896264636590302 15728490 83 18120099631119274403 15880784 105 18341617009799003232 16110190 28 18342461443319147415 17780758 139 18273216387651787129 17857418 61 18408885152529085231 17913733 40 15626231207842554246 18222031 100 17530961393561118436 18927931 339 17749116565090575649 20028762 73 18409729590629722146 20281389 69 10375876276872981743 21130935 74 18343021069537775914 21197605 99 18342177804275655126 21236236 1 18342175570570154147 21623969 137 17561084692173456270 21756936 100 10375872991919430285 229767 44 18272372009597699719 23389318 12 17968379048225059884 23402539 116 17822009804903077513 23522609 53 18046097966999540284 23559900 14 18270671087074684625 2838139 119 9223230741331934370 312425 54 18201162065803737632 3383291 50 18041847332461322475 3663271 9 18131353003478751888 397830 11 17846205713823921248 4015057 19 17749962183637176049 4073 2 18336270128114453042 445580 167 17822301214782514852 5104073 3 18130785642519934664 559249 180 18408886244394965459 5924683 9 18413952793612130689 6431902 208 18410292549294234975 7288768 16 12679192626273903589 7495541 125 17775281707452453392 7970288 3 18335138743249822063 8863177 126 18340206289811321662 9953998 17 18273495663220185593 9996256 80 18410572869040332938 > 503.87 19.46 3.02 1.07 13.31 1.35 0.1 12.11 -3.52 -1.84 0.52 -1.17 -0.27 -0.37 > 1045.974 > 290.8 > 2 5 10 $$$$