70786990 -OEChem-04242414583D 45 46 0 1 0 0 0 0 0999 V2000 3.4188 -2.5543 -0.0200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.9124 -1.9169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6586 -0.8925 1.8857 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2802 -2.3653 0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7731 0.1938 -0.6262 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 0.1843 -0.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 -0.1975 -0.3398 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9329 -1.6620 -0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0547 0.2542 0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1693 0.2515 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2685 1.5318 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 0.9254 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 -0.3111 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 0.4841 -0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -0.3874 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 2.6523 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 1.2687 2.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4992 0.1738 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -1.0213 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 1.3937 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 -1.4803 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6069 -0.9965 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5669 1.4187 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 0.2236 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7014 -0.5497 0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 0.7933 -2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -0.7787 -2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3059 1.8831 1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 0.9863 -2.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 1.9400 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 -1.3324 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 0.3018 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0054 3.5518 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 2.9403 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 2.3939 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2966 2.1674 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7983 0.4711 2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2026 0.9752 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 0.4155 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6344 2.3356 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -1.9187 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 2.3686 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 0.2431 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 -0.9190 -1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4269 -2.5481 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 21 2 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 7 39 1 0 0 0 0 8 21 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 70786990 > 0.8 > 1 284 300 117 305 189 73 249 75 199 147 243 193 251 81 45 121 119 258 229 40 89 272 52 307 18 154 166 159 32 136 207 292 212 235 11 79 50 239 141 302 191 39 184 112 116 110 224 109 132 218 70 289 28 287 225 174 238 130 267 180 250 34 178 197 295 274 115 139 210 64 304 283 216 242 169 76 245 168 217 208 111 161 296 194 256 163 188 58 201 257 63 151 200 290 144 137 182 187 247 222 264 276 192 271 234 252 38 277 104 124 142 281 227 280 202 96 303 190 177 237 196 171 87 291 254 214 131 26 150 220 48 67 60 128 298 203 282 19 286 6 134 158 25 74 183 288 301 236 108 228 160 44 308 195 179 57 248 246 206 55 244 226 148 175 7 155 13 231 138 86 221 36 143 140 80 266 129 176 41 198 215 21 118 113 102 165 92 107 72 3 94 211 114 16 223 106 260 37 97 120 82 156 17 100 186 162 33 122 61 253 209 299 29 270 145 146 126 24 9 65 27 84 71 293 219 101 152 133 10 263 83 164 20 14 22 240 205 51 309 273 91 255 105 157 230 4 204 259 23 294 181 88 98 149 153 46 66 170 135 12 285 31 185 47 90 167 232 275 233 279 268 56 85 69 78 306 77 213 49 241 172 68 62 103 173 265 123 15 99 262 53 54 278 42 93 125 127 35 30 261 43 95 8 2 5 297 269 59 > 28 1 -0.18 10 0.3 12 0.3 13 0.36 14 0.57 15 0.57 18 0.12 19 0.18 2 -0.57 20 -0.15 21 0.69 22 -0.15 23 -0.15 24 -0.15 3 -0.57 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 5 -0.66 6 -0.48 7 -0.73 8 -0.8 9 0.36 > 7 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 3 11 16 17 hydrophobe 6 18 19 20 22 23 24 rings 6 5 6 10 12 13 15 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 04381FAE00000001 > 83.162 > 40.646 > 10366900 7 16805316704108377481 10595046 47 18413671318302850928 10912923 1 18341613698495080506 11315181 36 18335421296225861645 11370993 144 18117282453935093453 11552529 35 18200870781359632095 12107183 9 17765438638699788458 12236239 1 18412261739853232916 12596602 18 18273215296455605480 13073987 5 18201718444842298194 13167823 11 18343018878597948582 13583140 156 17846489301602664177 13782708 43 17531526465597798666 13862211 1 17168135746334140578 14787075 74 18040719216282249596 15788980 27 8142082074257282228 15880784 105 18334857220721911993 17349148 13 14418428663067900720 17834072 33 18411417323766197542 17844677 252 18272375282341140568 18222031 100 16877657981210570628 19377110 9 18341065093732551017 200 152 17895188931176915869 20645477 70 18412827950562850014 21033648 29 15410890721724057611 21065198 48 18343303643313554694 21130935 74 18410848825522691098 23402539 116 18272369741896671184 23559900 14 18264761233423240985 23569943 247 17898283910544748850 314173 85 16877947118008244620 3633792 109 18260818294784898575 4325135 7 18409165545448623342 4340502 62 18202279234775699422 497634 4 18409727357425543997 5104073 3 18272930492910993258 542803 24 17918276433276688768 5924683 9 18411421713570797231 6913067 236 15864341463608489958 7495541 125 17703788167158425160 8272917 22 18129949953991379182 9849439 229 16840252398097609841 > 458.25 14.47 2.17 1.47 3.97 0.44 -0.13 1.39 -1.31 -1.63 -0.28 -1.42 -0.34 -1.16 > 945.239 > 261.8 > 2 5 10 $$$$