69428319 -OEChem-04252401233D 47 49 0 1 0 0 0 0 0999 V2000 -6.0541 1.4273 0.3055 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.1725 -2.3259 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -1.7068 1.6887 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 1.2509 -0.8853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 3.0616 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -1.6152 0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -0.0397 0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 1.5722 0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 -2.2596 -0.7085 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 -0.6861 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1968 0.5359 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5523 -0.2829 2.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 -1.3977 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7301 0.2389 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -1.2900 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0928 0.2675 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 -0.6567 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -1.9100 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 -0.3108 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7261 1.9484 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 0.9137 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 2.5234 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8964 0.5156 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 -0.2008 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9333 0.4812 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 -0.9517 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9103 -0.2699 1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8507 -0.9863 1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 1.0946 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2493 -1.1577 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3515 0.2208 2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 0.4180 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1866 -0.7127 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3446 -2.2221 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7379 -1.8402 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -2.5577 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7655 -0.1128 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 -0.4935 -2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7428 1.1617 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -2.6955 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 -1.0685 -1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 2.1298 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 2.6824 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0599 3.4881 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2146 1.0413 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 -1.5095 -0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9407 -0.2953 2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 24 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 23 1 0 0 0 0 5 20 2 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 36 1 0 0 0 0 7 15 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 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 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 M END > 69428319 > 0.8 > 2 82 200 189 103 208 100 75 73 149 217 55 190 79 222 46 80 205 87 168 162 27 159 74 220 151 34 244 180 108 33 216 52 228 126 206 61 127 38 232 153 186 183 144 254 210 128 157 255 49 95 178 155 59 229 53 219 101 167 188 211 96 238 135 150 247 65 223 117 152 129 107 142 236 169 250 199 230 171 175 118 132 111 42 139 241 235 176 240 40 115 30 201 221 105 246 140 11 234 18 196 148 32 90 179 24 50 166 161 245 181 215 146 209 212 137 122 41 104 123 89 64 125 195 36 225 130 133 172 7 145 224 10 134 83 19 231 182 154 93 191 26 141 197 31 48 99 37 213 253 185 252 243 97 187 102 9 203 218 202 251 249 98 110 45 84 237 62 119 248 8 94 143 69 5 70 71 88 14 12 6 114 4 173 13 131 207 16 163 63 227 17 165 198 28 164 60 158 66 58 47 194 109 56 44 68 72 3 156 21 204 67 226 77 54 51 147 193 239 120 174 1 242 91 20 160 170 25 81 214 85 78 192 124 29 86 39 177 184 112 116 22 106 23 35 136 233 138 15 113 57 43 92 121 76 > 31 1 -0.34 10 0.37 11 0.34 15 0.72 16 0.43 17 0.03 18 0.16 19 -0.18 2 -0.19 20 0.62 21 0.09 22 0.3 23 0.08 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 0.19 3 -0.19 36 0.4 4 -0.16 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.87 7 -0.62 8 -0.48 9 -0.62 > 5 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 3 10 12 13 hydrophobe 4 6 7 9 15 cation 6 23 24 25 26 27 28 rings 6 7 9 15 16 17 18 rings 6 8 16 17 19 20 21 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0423645F00000002 > 91.4614 > 40.63 > 10721379 63 18042983141168946516 11089746 13 16845574218652826102 11456790 92 18340219557318461505 11646440 116 17918003801695565979 11796584 16 17530967994477388210 12166972 35 18187372085953732941 12236239 1 17967817149968913356 12422481 6 18130516248916981365 12730499 353 13045943499936395616 12788726 201 18337121102806446576 13140716 1 18128536170177635547 13533116 47 17748547052553538090 13782708 43 18042406997033371051 13862211 1 18341893008818914295 14251752 14 17530959151113156949 14251758 9 18412824694138544767 14466204 15 18412827967299425721 14528608 73 8862949368149017674 14705955 166 17131550544749510266 14767858 380 8646767772735800307 14856354 85 16153715327764090131 15042514 8 18339361847342754068 15142383 8 17531516620999389204 15183329 4 18407760339470547405 15788980 27 18260832635263779647 17349148 13 17846509166053482193 17844677 252 15068617192972727455 1813 80 18040159513545247908 1979834 28 17704082797794368238 20567600 234 15697996379169179530 20832881 197 18187080663431721160 21033648 29 17274813623840122784 21315759 148 16661500669326575609 21859007 373 18338219484583939333 22182313 1 18058459702830235261 23366157 5 17904198483525843020 23402539 116 18060419123283159221 23522609 53 17605302638362964589 23536379 177 16660645154590080941 23559900 14 17845386590630759700 23569914 152 12906823388701097451 23569917 315 18131635612417662767 23569943 247 17344364258258293879 23845131 108 17194621653802282832 24893992 56 18409732894561470251 2838139 119 13758071879125059418 3004659 81 18335711559069592396 335352 9 18341898506493214989 3383291 50 18412825819874436755 3411729 13 18056476395146505192 345986 75 18189035543840392064 3472631 163 10375576136854678498 3680242 22 18410860970782225450 392239 28 17132121212458715721 4072396 5 18343865519541112998 4098825 35 16515400760052251134 4325135 7 11743839170792642585 4340502 62 14045751429989561653 46194498 28 14996283631040117966 465052 167 18113343028785772546 5104073 3 18128262383609376643 54039377 194 17604143719945146146 59755656 215 18342745065980167934 6086070 43 18189313793576134029 7226269 152 18343585144434771585 > 522.74 16.57 2.2 1.55 1.35 0.96 0.17 -5.84 3.96 -0.56 0.14 0.87 -0.28 -0.44 > 1131.707 > 287.7 > 2 5 10 $$$$