4084 -OEChem-04182422083D 44 46 0 1 0 0 0 0 0999 V2000 2.3744 -0.1638 2.1773 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 2.4918 -1.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 -0.7521 -2.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 -0.6799 -1.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 1.5415 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 0.3473 -0.3649 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 1.1087 -0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 2.0165 0.2118 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -0.0622 0.6539 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8744 -0.6641 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7559 0.1546 -0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6363 1.2626 0.3976 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7465 1.5479 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -0.2917 1.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8152 -2.1844 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -0.4657 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 1.2639 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1269 1.0728 -0.3092 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5992 -0.3620 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 -1.2620 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4961 -0.7489 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5626 -2.5862 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9324 -2.0730 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 2.4798 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 -2.9916 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 -0.9799 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 1.1568 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6457 1.9864 1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1795 -0.8203 2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 -0.5555 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1802 0.7837 2.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -2.5482 0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -2.7181 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -2.4885 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 0.8690 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8805 1.3381 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 -1.1551 -3.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -0.9573 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8639 -0.0577 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 -3.3017 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6329 -2.3899 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7069 3.1969 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8885 2.2039 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 -4.0229 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 37 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 18 1 0 0 0 0 8 24 2 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 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 25 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 4084 > 0.8 > 15 178 142 305 111 306 264 141 165 113 200 209 105 259 7 282 112 74 161 277 160 224 125 247 131 167 278 159 266 30 225 237 96 100 294 61 110 218 242 230 5 95 198 133 174 83 289 255 275 119 75 146 49 166 280 148 211 296 139 220 116 97 182 288 170 175 121 189 240 35 149 152 72 156 54 197 183 244 249 276 219 199 297 24 208 91 307 168 270 155 71 1 303 221 172 171 120 195 292 207 226 258 184 62 92 286 101 217 180 26 22 44 4 129 239 53 260 145 223 203 143 252 65 229 13 206 28 227 147 302 14 103 205 122 117 295 29 251 59 128 162 256 32 87 304 124 102 94 181 238 212 279 210 18 47 132 37 232 308 126 104 58 157 93 90 284 33 233 254 66 38 36 3 130 299 136 245 300 272 153 283 48 301 127 70 186 268 138 77 9 265 107 31 291 250 215 151 194 164 271 6 216 274 89 293 179 261 196 257 67 187 134 84 287 42 79 248 234 185 269 192 235 246 214 204 263 188 82 222 12 236 140 86 173 85 176 80 52 98 20 213 50 150 69 290 106 285 25 241 267 201 118 8 43 16 169 76 68 253 202 108 78 109 55 41 144 27 243 17 10 51 135 158 39 298 99 163 190 56 57 228 191 63 123 73 177 154 231 193 46 60 81 88 2 64 137 114 273 115 11 21 40 19 281 23 45 34 262 > 32 1 -0.45 10 0.23 11 0.36 12 0.28 13 0.58 16 0.66 17 0.57 18 0.45 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.33 25 -0.15 3 -0.65 35 0.37 37 0.5 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.06 43 0.06 44 0.15 5 -0.57 6 -0.59 7 -0.65 8 -0.7 9 0.44 > 6.8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 3 10 14 15 hydrophobe 3 3 4 16 anion 4 6 9 12 13 rings 6 19 20 21 22 23 25 rings 7 1 6 9 10 11 12 13 rings > 25 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00000FF40000000F > 69.1992 > 59.624 > 11135609 12 18129962133785316487 11370993 144 16559039280973059931 11405975 8 18410290315979897561 11545043 162 17989205940762888482 11552529 35 14762917883584727999 11796584 16 18271807878427148158 12616971 3 17240761731621831624 12714826 92 18271525390455555153 13167823 11 18335140920708037741 13583140 156 17060041670969086312 13675066 3 17846777420751408973 13726171 33 17913800411508576521 14251751 18 18411972585517208539 14576447 43 18187366553924695690 15250474 111 18260822722247749739 15537594 2 18261685787198341723 15880784 105 15123495996042645005 17349148 13 18186515523092302434 193927 3 18339363075629300883 20626108 58 18261098695355179280 20645477 70 16153713064284326256 20739085 24 13542466484124576538 21033648 144 13985814916803189382 21054139 6 18260268577472929786 22393880 68 18333450945371345460 23559900 14 17846215540603930192 3004659 81 18337393841650540783 3052486 1 18411141320683694214 312423 11 18114746035687481973 339767 52 18336809944851635355 4015057 19 16225768519186232912 44062 13 18408884019201135605 497634 4 15864366748423794433 508706 21 18272651260039573727 5104073 3 18412542137004571801 5281201 14 14201402651246056598 559249 180 18262507092883820121 602551 16 18272645775070709602 633830 44 16516252825059542712 > 479.92 13.24 2.8 1.78 0.53 0.34 -0.04 5.08 0.62 -4.3 0.43 2.3 0.29 -0.71 > 1006.56 > 273.7 > 2 5 10 $$$$