55804155 -OEChem-03282407563D 44 46 0 0 0 0 0 0 0999 V2000 -6.8840 -2.2195 0.5833 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 -1.2143 -0.6855 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 0.2938 1.4037 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -1.2331 -2.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 -2.2363 0.1841 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 -1.8013 0.5128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6032 -1.1004 -0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3737 0.4518 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -0.2872 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 -0.4406 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -1.1746 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8751 -0.1849 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 -0.9052 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 -0.6515 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8066 0.3560 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7879 0.4985 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6468 1.6472 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 1.6906 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2551 2.5980 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5101 -0.6670 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8566 1.9973 1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8551 1.7172 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 2.9543 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9048 -0.6406 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5772 0.5515 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 0.7556 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 0.2526 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1517 -1.4523 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -2.2355 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3833 -1.0061 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0749 0.8595 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -0.3616 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7301 -1.6022 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 0.1172 1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 1.3301 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1335 1.9047 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 3.6678 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0506 -1.6208 0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 2.4774 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3951 2.6372 -0.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 3.2309 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 2.8413 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 3.7936 -0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6634 0.5891 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 6 14 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 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 33 1 0 0 0 0 13 34 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 44 1 0 0 0 0 M END > 55804155 > 0.8 > 6 230 197 102 56 198 236 68 169 88 69 262 138 192 290 38 291 274 135 191 280 82 247 219 288 43 63 232 204 229 240 47 1 159 70 122 286 20 242 95 92 250 115 24 90 259 41 244 158 246 237 127 249 139 10 258 218 104 85 147 32 59 46 196 132 107 66 284 266 153 179 60 51 62 52 193 268 265 103 260 133 136 128 261 277 167 223 108 105 58 252 199 208 4 100 189 65 184 234 55 253 272 235 64 118 215 255 177 194 287 130 93 202 190 187 154 35 84 226 211 126 87 2 141 79 220 9 99 238 156 113 5 26 171 30 152 245 186 270 17 114 8 125 96 116 110 209 267 200 57 176 78 282 292 15 109 148 227 224 217 285 228 173 271 33 50 172 221 42 134 180 206 45 101 14 72 225 80 27 243 257 213 239 19 142 264 34 144 278 162 207 18 256 233 77 231 7 160 181 157 205 182 216 145 212 37 263 170 165 188 21 269 81 149 178 121 183 124 29 289 131 276 129 281 117 48 119 61 44 86 146 12 248 23 164 168 13 174 40 175 241 273 28 279 22 201 67 36 97 16 251 11 53 155 54 75 254 98 185 123 94 163 71 111 222 83 275 89 143 293 210 151 3 203 137 73 49 106 91 161 140 166 283 150 112 74 120 31 195 39 76 25 214 > 30 1 -0.11 12 0.36 13 0.36 14 0.57 15 -0.02 16 0.12 17 -0.15 18 -0.14 19 -0.15 2 1.5 20 -0.15 21 -0.11 22 -0.15 23 0.14 24 0.11 25 -0.15 3 -0.08 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.85 8 -0.55 9 0.06 > 6.2 > 8 1 1 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 3 15 17 19 21 rings 6 16 18 20 22 24 25 rings 6 7 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035380FB00000006 > 55.2811 > 40.614 > 10 15 18336263539101513456 10638233 991 16200432498416526577 11991303 11 17489582402772999951 12236239 1 17894634729972039367 12596602 18 18334856113021140195 12616971 3 17775273937930260190 12633257 1 15068631490955395360 12730499 353 18059859480460064038 13073987 5 18335419054342688539 13533116 47 18188208698306854258 13692114 37 17676489496501384834 13911987 19 16988848310292462517 14251732 16 18411419544470017931 14251764 18 17240483628600565012 14461889 52 18336546126591240466 14739800 52 18262223469933273888 14840074 17 15698281118548479289 14933364 13 18413109459112932145 15419008 145 18115570558214535648 15510800 12 11603356739508915272 15537594 2 13902195863515164797 15799311 1 15051733084084750813 17844677 252 18340774745073831880 1813 80 13973679516430227624 20157964 124 18202283598193076478 20511986 3 17676756579922640037 20567600 234 18337670927133920356 21315763 129 18408039598302525452 21315764 268 18334853887996543876 21521721 280 17846786238578191795 21641784 216 16343434937601658472 23081809 10 16950289498595570903 23559900 14 18199753553324173438 23569914 2 17691071133862837816 249057 3 17917994963101660110 2838139 119 18200580488989220400 2916195 48 18410008844954794961 34797466 226 18131358517815839454 4072396 5 15864066577000776514 4073 2 18041002885971515642 4340502 62 18335699464304861226 44317340 157 17989207053396736374 5104073 3 18114182982612427385 5109719 28 18266748067650687584 5283173 99 18339644438551986937 653340 110 17897156923230529820 > 500.56 19.67 2.61 1.25 9.56 1.14 0.19 3.27 -3.02 0.53 -0.07 -1.95 -0.2 2.16 > 1021.029 > 293.8 > 2 5 10 $$$$