55869458 -OEChem-04232411073D 58 59 0 0 0 0 0 0 0999 V2000 0.1529 3.0192 0.7872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 -0.7946 -1.7866 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 -2.1444 1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 -1.9243 -0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3789 -2.5411 -0.7359 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 0.0810 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 0.8559 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9527 -0.9587 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2087 2.9925 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 2.2772 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0346 3.1079 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 2.0441 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 0.3930 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3195 2.3063 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3515 2.7691 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4746 1.1182 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5242 -0.9010 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -1.7730 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -2.9632 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3211 -1.0506 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6235 -1.7634 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 -1.2622 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2316 3.7843 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 -1.9226 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -2.1593 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7713 -1.5613 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 -0.3573 -2.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7657 -0.6718 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1645 -0.4209 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8064 0.7671 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 -0.4648 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 -1.5069 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 3.9999 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1333 2.4511 0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1909 2.2127 2.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 1.2653 0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9063 2.1112 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 3.6839 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.4140 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.5239 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1118 -2.7655 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 3.6933 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 0.7412 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -3.4727 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -3.6595 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 -1.1048 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1515 3.2224 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 3.8474 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 4.8003 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0159 -2.3225 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3781 -1.6848 2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -2.5846 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -1.0263 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 0.6371 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3246 -0.2532 -2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8792 0.3998 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 -1.2399 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2534 -0.8813 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 4 41 1 0 0 0 0 5 19 1 0 0 0 0 5 25 1 0 0 0 0 5 52 1 0 0 0 0 6 7 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 12 2 0 0 0 0 7 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 23 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 17 27 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 26 1 0 0 0 0 20 28 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 55869458 > 1.2 > 1 50 180 169 154 175 111 157 60 62 184 16 72 11 151 43 5 78 84 171 132 158 83 31 147 29 117 71 161 46 149 101 55 66 187 115 145 37 124 64 152 39 79 3 183 129 143 45 90 34 36 179 92 164 153 2 59 33 173 51 186 47 52 82 42 103 44 155 136 27 121 165 8 96 89 57 18 87 97 23 185 95 70 119 94 25 19 38 14 116 32 15 182 99 80 135 107 137 88 178 75 110 106 24 159 69 126 166 86 102 12 77 177 22 65 172 134 140 21 41 30 58 176 68 7 48 181 49 35 67 100 163 133 113 85 105 4 138 114 91 148 122 76 144 63 168 93 81 40 98 6 125 167 141 20 73 123 56 53 10 130 120 109 61 139 150 9 127 156 74 54 146 108 104 13 174 17 112 28 162 170 118 142 26 131 128 160 > 34 1 -0.36 10 0.28 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.14 18 0.09 19 0.36 2 -0.57 20 -0.14 21 0.57 22 -0.15 24 -0.15 25 0.54 26 -0.15 27 0.14 28 0.14 3 -0.57 39 0.15 4 -0.73 40 0.15 41 0.37 42 0.15 43 0.15 46 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 6 0.14 7 -0.14 8 0.3 > 12 > 8 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 6 17 18 20 22 24 26 rings 6 7 12 13 14 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 0354801200000001 > 64.0221 > 40.596 > 10688039 33 18261119607434749305 1100329 8 17543063485597581899 12422481 6 18125469486857379577 12596602 18 14635153468332610399 13122387 1 17548702880709824168 13402501 40 18412262848091912769 14114211 80 17838360792384730932 14251757 17 18268143171727818333 14363568 33 17833006205080770761 14725015 67 18336532885090554483 15968369 153 18128792207018535629 17093844 170 18342458196645657672 17357779 13 18413386540195557216 19930381 70 18198060489826477471 20764821 26 18341337673557788844 20775438 99 17764839448234290895 21285901 2 18411704317823369341 23566358 2 18270678645509788853 3014063 31 18342181059073991913 3027735 51 18341892978896698049 3052486 1 18264200314883667474 338550 245 18338811026113349577 354706 35 17399476484331873989 463206 1 17917425501001832519 469060 322 17604447201774514077 474 4 18201443639554854355 508706 21 18335139748282218701 > 548.66 9.84 4.58 1.68 0.88 3.35 0.23 -1.84 1.29 1.2 0.78 0.88 -0.05 2.28 > 1135.84 > 313.8 > 2 5 10 $$$$