59087984 -OEChem-05122405273D 46 47 0 0 0 0 0 0 0999 V2000 2.8323 3.7790 0.8709 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 -1.0722 -0.6115 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 1.8621 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 1.7149 -0.6871 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 -0.9423 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -0.0597 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 -1.7905 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5027 -1.9223 -1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 -0.0546 -0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0581 0.7595 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 -0.0806 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 1.5372 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9314 1.5579 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7279 0.7179 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 2.3907 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 2.3938 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 0.5101 -1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 -0.7312 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2177 -1.4663 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 -1.1485 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 -2.6186 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -2.3006 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6499 -3.0358 0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3883 -1.1637 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 -2.4852 1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0363 -2.3989 0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6249 -2.5489 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3281 -1.4025 -2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -2.5883 -1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 0.5041 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1684 0.6754 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8831 -0.6577 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 0.7941 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 -0.6988 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 2.1919 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 0.6901 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 3.4020 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 2.4940 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 1.0109 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 0.5225 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 0.5331 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2993 2.0946 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 -0.5839 -0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 -3.1902 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7623 -2.6254 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 -3.9328 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 39 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 11 14 2 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > 59087984 > 0.8 > 2 108 187 234 295 39 150 164 123 216 112 311 237 83 317 266 95 114 92 181 315 85 172 146 73 238 122 59 222 304 103 130 226 78 239 117 64 263 261 56 273 319 243 199 135 302 53 271 257 89 189 51 230 63 217 102 200 125 44 31 220 309 268 287 307 77 321 196 60 105 236 202 151 231 195 313 52 14 99 118 46 318 312 126 68 213 223 182 194 33 241 292 322 58 55 167 158 283 124 165 67 324 285 256 219 25 10 17 276 87 20 306 45 100 36 323 277 152 160 79 174 94 37 29 109 136 278 175 166 177 180 163 142 69 22 23 82 325 121 228 91 62 208 284 132 207 255 106 184 303 42 75 28 76 18 133 144 49 242 301 289 204 232 86 137 192 111 190 211 326 157 155 210 107 186 290 264 299 310 15 147 308 6 5 178 134 229 48 193 249 183 128 97 80 198 7 298 35 320 84 72 240 314 247 294 162 245 205 215 286 71 131 139 252 260 26 65 61 265 227 173 149 16 101 21 115 104 170 197 224 262 297 30 81 4 74 43 279 179 209 250 293 145 300 161 57 253 38 47 218 168 12 251 282 244 206 233 93 70 171 148 203 54 141 176 221 66 305 116 98 169 246 280 24 153 291 254 259 110 50 96 296 34 225 275 214 156 127 270 120 154 129 288 274 138 258 113 188 19 140 159 269 248 191 267 143 316 201 212 281 1 8 90 235 185 41 3 119 32 40 27 88 272 11 13 9 > 30 1 -0.38 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.44 16 0.5 17 0.44 18 -0.14 19 0.19 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.73 33 0.15 34 0.15 35 0.15 36 0.15 39 0.37 4 -0.73 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 0.14 6 -0.14 > 7 > 6 1 1 acceptor 1 3 donor 1 4 donor 4 5 7 8 9 hydrophobe 6 18 19 20 21 22 23 rings 6 6 10 11 12 13 14 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03859C7000000002 > 60.8011 > 30.486 > 10366900 7 18187943780185865646 114674 6 18335984276402329448 12166972 35 18040721316679467622 12293681 25 17750529544663682459 12553582 1 18125457323272645496 12596599 1 17845390876422246391 13533116 47 18340772628193116257 13911987 19 17827663627117352108 13955234 65 18269835487627216864 14117953 113 18128818534787876079 14910302 57 17968085435328100165 15352361 1 18337390435430400890 15537594 2 18270693089848860887 15927050 60 17982165931688935110 17857418 61 18413670201759027461 19026451 147 18412259523856070546 20567600 70 18408879625386502818 20645477 70 18261671579325590400 21033650 10 16153700982536340037 235170 7 17313380175521924951 23559900 14 17967535696287652157 239999 70 17987809634385136396 3004659 81 18186800249201110427 33824 294 18269276931625694904 339767 52 18271516499145473063 3421961 26 18411416228238658096 345986 75 17918001568117692297 3680242 22 18340775849302777499 439807 62 18187368740369524259 463206 1 18409731806753433411 5104073 3 18272941526898501481 59682541 52 18336528487998890615 6433294 58 18336550511647516467 6669772 16 18196933499520447576 7399639 24 18264194992903242933 7471813 234 18337669711858655210 88748 71 18335141929893587435 > 459.94 12.14 3.89 1.27 9.42 1.3 -0.02 -7.69 0.93 -5.24 -1.1 0.45 -0.04 -0.43 > 949.884 > 268.6 > 2 5 10 $$$$