7658 -OEChem-10261502233D 30 30 0 0 0 0 0 0 0999 V2000 -0.9013 -0.6995 0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6097 -1.5640 -0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -1.7326 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 -1.8552 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -0.5405 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 0.5906 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2366 0.6896 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 -0.6877 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.6868 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 0.6793 1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9501 1.9628 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 0.4147 -1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6144 1.7809 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4866 1.6485 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 -1.6416 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 -2.6499 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6238 -2.7469 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -1.9460 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 0.6136 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 1.4361 -0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 0.6652 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 -0.1771 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -1.6431 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 0.7936 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9414 2.0136 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0786 1.9971 1.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 2.8493 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 0.3120 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 2.7418 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 2.5063 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 M END > 7658 > 0.6 > 1 194 220 275 161 62 115 55 140 39 137 14 251 159 177 131 190 94 254 141 170 229 247 134 282 120 226 87 5 24 163 111 162 18 168 197 180 199 61 268 200 43 191 278 227 237 130 16 42 146 15 185 79 49 77 230 253 80 260 149 76 182 48 67 100 118 150 66 222 201 271 157 85 110 233 59 86 281 54 10 224 148 13 166 81 173 208 74 240 212 135 215 122 167 231 198 188 125 108 46 255 209 113 22 259 152 92 26 21 40 176 7 183 155 96 75 234 6 147 179 158 171 218 82 88 51 8 117 219 44 205 274 195 225 105 109 228 34 124 98 221 56 63 35 249 287 128 136 285 50 145 11 114 99 25 89 184 52 235 261 119 133 38 160 277 36 19 213 283 241 279 214 106 20 78 156 236 164 70 151 72 178 245 112 57 144 73 83 142 32 284 210 264 250 153 127 263 267 68 286 103 175 143 204 207 174 116 107 242 186 288 41 244 272 4 216 262 129 47 193 58 90 104 280 71 91 95 238 37 126 246 265 217 258 192 239 276 9 69 12 252 30 181 17 28 256 169 248 211 273 123 257 172 232 27 132 269 243 165 139 31 203 45 187 93 189 29 2 266 138 60 154 196 101 206 270 202 53 64 121 23 84 65 3 33 102 223 97 > 17 1 -0.43 10 -0.15 12 -0.15 13 -0.15 14 -0.15 2 -0.57 23 0.15 24 0.15 28 0.15 29 0.15 3 0.14 30 0.15 4 0.28 5 -0.14 6 0.06 8 0.66 9 -0.15 > 6 > 3 1 11 hydrophobe 1 2 acceptor 6 5 9 10 12 13 14 rings > 14 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001DEA00000001 > 20.2012 > 15.223 > 10498660 4 18408318908599933829 11715629 250 18200305653535518554 122479 349 18333733507475701627 12363563 72 11527951170458595069 12400797 245 8646776577508479880 13764800 53 17895484742163909539 14123255 52 18408323289466205297 1420 369 9295282855213541541 14528608 73 18411973642881081285 15210252 30 18334300863771124308 15342168 16 17894918442468092349 15775835 57 18408041814167669871 17134986 127 18412262830780343734 177051 138 9511463324827849869 17834072 14 9655300285207211779 17868525 174 17029922517427372801 1798214 55 18335419084106889469 18186145 218 18060426845070017307 19107657 9 17967817192807797198 20361792 2 13398365615063860578 20671657 1 18338792304224085083 20671657 53 11815890146370577851 212847 35 18335701589870307569 21354914 74 10303804397905462315 21713013 43 16629124471109155503 21864079 5 18335419122793250217 22646028 28 10663821883955623509 231179 274 18333733498511174940 23402539 116 18340481266391633148 23402655 69 18272093807364313004 23557571 272 17202462563324578051 25 1 18408044009212677146 251288 83 9223228525313413164 2637199 183 18339090297602369641 3009799 131 18271821103554573798 3060560 45 17988640740352424302 4028521 119 18342459244448885473 44154327 71 18260270720086623853 449060 62 18260831458221207389 474 4 17968097542608688173 5374978 207 11818995167249388047 59391676 29 9727625111973120531 633830 44 18334856125510753911 76465 3 11815630631524754700 7832392 63 18412259553809850733 8199 26 18409166623437967657 8988823 20 12829783959269900527 93112 12 17988927790069830846 9882013 296 12396305867325608749 > 276.37 8.82 2.16 0.99 9.01 0.04 0.03 5.76 1.83 0.14 -0.15 -0.62 -0.01 -0.3 > 553.211 > 162.6 > 2 5 10 $$$$