495441 -OEChem-09042102063D 58 61 0 1 0 0 0 0 0999 V2000 5.3365 3.1440 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 -1.5884 0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6851 1.2337 -0.9314 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 2.5754 -1.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 0.1341 -0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8052 -0.3134 0.2923 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9587 0.7581 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -0.9696 -0.0721 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0221 1.5022 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3689 2.0950 0.8955 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2545 -1.7086 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1198 2.5596 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 0.2751 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1714 -2.7659 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -2.3395 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0364 0.2933 1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7087 0.9620 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 -0.6096 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -3.1357 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2255 -1.1951 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -0.1808 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 -1.8220 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 0.2005 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2358 -1.4292 1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 -0.4091 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1958 0.0384 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9834 1.6781 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7314 1.0174 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.4650 1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -1.0549 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 1.3674 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 1.9046 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 1.9520 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 -2.0403 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 -1.6795 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 2.8523 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 3.4775 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.6366 -2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6081 0.5119 -2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 1.0863 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -2.9358 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -3.7177 -0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 0.0409 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7807 1.0776 1.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 -0.5841 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 1.5537 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 1.5053 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0241 0.0122 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -0.5749 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3131 0.3740 -0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 3.9321 1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2538 -2.8671 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -4.0965 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 0.3102 -1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -2.6160 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 -1.9267 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 -0.4336 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7445 1.3567 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 51 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 2 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 M END > 495441 > 0.8 > 1 95 220 17 257 174 224 293 65 209 158 332 154 131 64 319 335 271 167 51 260 151 297 9 38 91 169 8 202 92 166 181 242 54 156 309 103 76 227 33 16 299 191 71 162 171 253 112 241 77 129 41 136 221 278 200 182 232 179 275 82 128 337 4 90 163 105 62 145 32 85 270 118 321 240 201 327 66 298 235 229 106 28 265 74 284 237 326 153 125 165 61 36 168 114 234 226 329 318 79 288 47 50 89 134 138 117 250 14 231 29 219 258 160 108 247 204 133 135 150 300 149 243 323 141 205 104 40 283 269 147 266 121 34 334 304 307 52 197 22 207 228 245 3 152 177 287 199 113 252 239 302 310 280 67 273 69 248 189 192 259 11 172 142 246 111 31 10 164 180 322 292 2 107 161 176 20 19 324 39 222 5 98 35 188 212 274 264 96 305 139 328 279 119 93 124 6 196 325 198 308 58 25 338 286 277 15 60 109 49 68 24 87 21 193 206 214 73 313 285 256 88 81 216 78 75 331 210 27 140 218 211 146 132 311 281 116 94 289 276 320 123 267 187 294 37 185 155 238 83 263 143 55 70 30 23 236 173 122 144 178 225 46 249 130 213 102 268 262 340 295 86 195 101 190 254 18 217 336 208 314 186 45 272 291 100 251 53 72 159 330 317 312 44 42 183 170 80 137 84 282 194 26 7 333 339 63 215 97 203 316 306 110 184 230 120 13 233 296 301 303 261 43 290 99 157 115 127 126 57 148 255 223 59 56 48 244 12 175 315 > 27 1 -0.68 10 0.28 14 0.14 15 -0.28 18 0.28 19 -0.3 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.03 26 -0.18 27 0.71 28 -0.14 3 -0.23 4 -0.57 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 8 0.14 > 4.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 4 acceptor 3 7 16 17 hydrophobe 6 20 21 22 23 24 25 rings 6 3 23 25 26 27 28 rings 6 5 6 7 9 10 12 rings 6 5 6 8 11 14 15 rings > 28 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 00078F5100000001 > 109.6897 > 45.714 > 10 15 18040158439497507369 10319926 262 17749394784239567515 10411042 1 17838059200605249590 10763959 59 18410579509049327148 10835480 77 18410570644326706577 11135609 149 17057821607064365068 12403259 118 18114744965744694758 12403259 415 18409454708110715199 12422481 6 18040994063886805620 12633257 1 16660643006995955487 12778500 126 17603856755287431576 12788726 201 16845020013526828155 13402501 40 18407758119205018405 13631057 29 17559381664927381159 13878862 14 18268128916694498508 14223995 32 17606669224559357485 14556957 393 16988563443025240681 14790565 3 17904486551968300108 14950920 106 13118296841396391101 15183329 4 18343588421632163785 15238133 3 17894918442362746588 15348495 7 18187648049985833763 15475509 35 16951116267448426090 15483637 11 17981046314697917145 20157964 124 18271807891655181847 20511986 3 17703214213382636106 20715895 44 18341609308890973240 21033648 144 18413109468256722447 21033648 29 18334292097546603048 21859007 373 17604982616687190173 22121540 332 18336830784476068356 22122407 14 18060151924846501185 23559900 14 18041573433679950311 2838139 119 18411408523473329149 2916195 48 18334574634113452299 3411729 13 18408039615867497202 4073 2 17895202129052845363 465052 167 11458416934543066152 5104073 3 18261683597387734291 59755656 215 18336267860102474180 6697151 62 17904465321391535775 7970288 3 10665492042076595672 9995097 60 18408606963424006067 > 552.75 17.52 3.12 1.35 17.65 0.12 -0.1 -11.02 2.43 -2.34 -0.31 0.24 0.02 2.66 > 1184.14 > 302.8 > 2 5 10 $$$$