2480 -OEChem-05062417433D 52 52 0 0 0 0 0 0 0999 V2000 -0.3102 1.3080 -0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 2.4297 1.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 -0.3634 -0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9702 -1.2439 0.1003 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 0.3201 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -1.8132 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9475 -0.0171 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8036 0.0032 0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -2.5224 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 1.4865 -2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 0.4723 1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 -2.0993 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 1.9676 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 0.1287 2.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 -2.7741 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1059 1.6325 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 0.8776 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0192 0.5619 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 0.5147 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 -0.1479 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -0.1950 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -0.5264 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9159 1.4087 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 0.0336 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 -2.1151 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -2.1878 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -0.4860 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 -0.3280 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -1.0485 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7539 0.5522 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -3.6002 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 -2.4243 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 2.0737 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 1.6770 -2.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 1.5567 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 0.0065 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -1.0170 0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -2.3587 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 1.7879 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7758 3.0470 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2586 0.4801 3.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -0.9534 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7973 0.6016 2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2019 -2.4650 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 -2.5035 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -3.8637 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 0.8473 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 0.7710 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7246 -0.4013 2.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 -0.4822 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4508 -1.4838 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3611 -1.5180 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 22 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 8 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 M END > 2480 > 1 > 1 10 210 13 38 76 194 145 133 82 169 178 75 5 49 25 168 64 67 125 95 66 115 173 4 94 201 176 28 196 179 205 112 101 81 35 78 62 146 207 193 138 83 8 140 110 209 92 185 51 54 100 57 44 174 89 137 132 208 165 139 48 50 32 73 164 46 42 202 158 58 157 20 111 172 41 171 60 206 93 184 121 135 14 7 152 29 148 197 97 16 114 69 12 141 204 34 3 151 86 26 109 150 117 154 23 162 53 130 40 119 149 36 189 11 107 183 134 143 21 126 84 71 136 159 79 56 68 127 155 80 22 99 195 91 18 33 87 70 122 188 59 144 187 30 203 52 153 211 190 77 45 142 123 2 116 180 63 55 192 170 129 43 65 98 90 61 103 47 160 39 15 156 24 74 37 118 161 186 88 166 128 200 6 167 104 9 182 17 31 191 113 124 27 106 108 199 85 198 105 177 147 120 175 96 131 163 102 19 181 72 > 21 1 -0.43 13 0.28 16 0.63 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.1 3 -0.81 4 -0.9 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.4 52 0.4 6 0.27 7 0.27 > 12 > 7 1 14 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 17 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 000009B000000001 > 47.7533 > 35.521 > 10366900 7 18059863869969219140 11112241 14 17416667223945659537 11578080 2 18057032511137039129 12467345 10 15698000759893539955 12553582 1 18265638561675945125 12596602 18 16845577530536880563 12670545 2 17385445422932981098 13224815 77 18339367357421408239 14178342 30 18193280689310555508 14341114 328 17418087733013276688 14787075 74 18131350847257780960 14863182 85 18339935852362550510 17349148 13 18260271840983014264 20626108 58 17748825211362341796 20645477 70 17822874068097207045 21069387 34 15719394980243770092 21304304 249 18187359905342267170 21315764 119 14345786154930434395 21315764 371 17917716820228286283 21401589 2 16986275479676087216 23559900 14 18126007066180669300 3052486 1 18264208191685376906 3680242 22 18113623352579405611 392239 28 18059840788624969370 427121 178 18131070433517527654 484985 159 14350252203721929946 6287921 2 17984438346802913471 8509985 295 17095238129296368714 > 431.05 10.77 2.47 2.08 4.78 1.04 0.82 1.78 4.01 -0.28 -0.31 -2.48 -0.48 -0.01 > 855.315 > 257.3 > 2 5 10 $$$$