445070 -OEChem-12061804013D 42 41 0 0 0 0 0 0 0999 V2000 3.3039 -2.8119 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -0.4163 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1791 1.9386 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4788 0.7735 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 1.7948 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 -0.0984 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 0.8252 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 0.4556 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 1.9502 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.2856 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1244 -0.5181 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3882 0.1917 -1.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5697 -0.4755 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -1.8228 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 -0.0644 -1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1601 -2.0078 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2111 -1.2307 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -0.7991 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1929 1.9297 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 2.9178 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2314 2.5959 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 1.9337 0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -0.9619 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 0.7129 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -0.0556 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 2.6417 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 1.6010 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 2.5184 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4986 1.3535 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 -0.3843 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 1.1339 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -0.3323 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 -0.2402 1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -1.9075 0.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2637 -2.0594 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 -0.3570 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7729 1.0240 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3439 -0.5100 -2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 -2.5239 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1866 -2.3303 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 -2.3629 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2782 -2.6700 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 42 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 16 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 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > 445070 > 0.8 > 20 121 210 200 304 93 152 314 168 201 159 138 298 173 194 45 297 273 147 57 319 86 139 191 284 202 296 214 272 290 301 8 253 239 190 213 59 266 81 308 70 90 221 243 145 252 38 175 234 307 271 310 177 268 14 107 88 244 162 49 135 140 101 142 306 216 265 269 10 312 257 248 317 55 185 199 171 282 309 64 209 120 180 92 250 238 136 320 4 208 52 211 28 124 165 230 54 232 259 280 22 305 258 277 186 187 275 302 6 164 195 192 157 204 41 283 155 227 207 105 196 128 60 114 289 193 286 167 264 287 149 13 256 144 160 226 137 11 73 176 156 112 169 96 2 154 235 117 241 43 189 65 267 281 127 228 206 220 183 300 205 182 224 247 148 3 184 274 141 97 78 130 109 108 23 203 129 245 292 66 40 87 12 56 7 99 37 318 174 288 262 166 82 233 236 254 197 74 83 125 240 229 113 278 242 299 69 115 100 71 150 33 291 212 35 313 321 68 222 62 231 50 215 98 80 16 9 131 95 111 85 132 72 91 75 163 67 260 316 24 123 36 76 77 5 276 84 255 170 237 32 118 61 116 102 217 293 161 143 119 63 15 19 303 30 251 94 89 39 218 198 31 172 134 122 179 106 315 158 270 47 46 110 53 44 225 126 26 223 263 146 151 48 17 261 51 1 188 58 246 103 181 294 42 133 178 295 279 104 21 219 249 79 153 25 27 285 311 18 34 29 > 20 1 -0.68 10 -0.29 11 -0.28 12 0.14 13 -0.29 14 0.42 15 0.14 16 0.14 2 0.14 25 0.15 29 0.15 3 0.14 33 0.15 4 -0.28 42 0.4 5 0.14 6 0.14 7 -0.29 8 -0.28 9 0.14 > 7 > 7 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 9 hydrophobe 3 11 15 16 hydrophobe 4 2 4 6 10 hydrophobe 4 3 5 7 8 hydrophobe > 16 > 0 > 0 > 2 > 0 > 0 > 1 > 1 > 0006CA8E00000014 > 17.44 > 35.566 > 10062212 137 18202007603552398747 10498660 4 14056990672508956911 10730089 88 17241044288856474055 11045977 3 12679469694091681717 11118852 30 17846498102049358518 11796584 16 17988926703997110167 12173636 292 12396588502017719753 12410352 35 18202279216888948679 12916748 109 14418424329446119785 13083527 12 15912748601150855729 13237642 15 13470684858466853383 13549 16 17749105608323126153 14026960 21 11743836937203894674 14123260 362 12035450545088995693 1420 369 17274832384484072847 14251739 40 18408884057286447574 14251757 17 17024017177449434799 15239154 128 12035722145883171591 15342816 4 18130793386087622916 1798214 20 18413668028162859775 18186145 218 16298111985841012425 200 152 18341897385174408400 20621476 91 14548433861469126183 20626108 58 17203322360174543313 20645477 70 17968106338780688904 20671657 53 18409171021315868653 21069387 34 18408328791071378681 21250096 35 18202560683301831899 21503847 285 9078849488669459674 22959321 60 13470409941778583849 23253445 4 12391509819686715327 23532345 42 16056881346657313344 23557571 272 16127549067845832161 23559900 14 18334575797723100752 23596394 208 17894627088956103779 251288 83 15841549699765940128 31174 14 13470412132665663092 312425 83 17095245847094228294 32948 21 15647049335549500026 339767 52 18342727512322305966 4990 188 17385998503246812785 5161694 15 17095527304906523187 5281201 14 16877952658505188237 573450 72 17561089085845586345 59682541 52 18188750800710443991 76465 3 18060414711950871265 960060 61 18113340816650593414 9882013 296 13901907834117673165 > 323.4 10.01 2.27 1.72 4.21 0.79 -0.31 5.61 -3.74 -1.82 0.55 0.72 -0.27 -1.21 > 608.197 > 201.5 > 2 5 10 $$$$