125835 -OEChem-03282420353D 57 58 0 1 0 0 0 0 0999 V2000 4.5473 3.4078 0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3452 -0.5835 -2.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 0.1199 -0.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1485 1.5195 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -0.7772 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 2.1615 0.0214 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5830 -0.1277 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6414 1.2640 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1179 -2.3269 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 -0.5207 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -1.4828 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 -1.6767 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -0.8397 -1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -0.7900 1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 -0.0729 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 -1.4280 -1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 -2.5625 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1058 -3.7248 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -1.3781 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 0.6845 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 2.0989 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9788 2.8092 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 4.2264 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2646 0.2553 -1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 1.4815 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 2.1677 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -0.9868 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -1.7471 -0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6802 2.3650 -1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7996 -0.0591 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -0.7614 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6129 1.7285 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 1.1886 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 -2.0251 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0916 -1.3966 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8703 -0.5511 1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -0.1289 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5269 0.5131 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9426 -1.6754 -1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4788 -2.9954 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 -1.6422 2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7846 -3.2706 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -3.6673 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -4.3481 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0494 -4.2545 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2824 -1.5680 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 0.1119 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 0.7407 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8363 3.9610 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 2.6750 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 2.0493 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 -0.8705 -3.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 2.8448 -1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9019 2.2473 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 4.8245 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3225 4.2256 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9927 4.7151 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 49 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 14 19 2 0 0 0 0 14 36 1 0 0 0 0 15 20 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 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > 125835 > 0.8 > 1 302 106 275 291 128 256 159 266 199 190 196 169 301 251 228 110 219 65 274 237 47 78 310 74 88 263 90 177 82 134 217 295 142 215 315 238 81 38 156 97 211 243 231 304 257 292 250 300 313 296 288 147 316 289 235 111 227 284 322 305 298 240 173 75 308 247 63 150 36 157 175 117 83 24 253 181 276 133 130 166 261 80 222 248 143 303 149 171 209 184 307 61 107 137 49 278 19 260 146 258 141 132 294 126 230 92 208 206 71 271 113 178 158 174 55 218 319 290 54 306 25 317 44 202 160 185 144 165 37 204 273 56 262 233 234 259 109 254 23 186 187 197 148 224 12 203 58 127 194 210 131 321 280 86 244 264 35 163 283 281 249 229 282 87 255 22 154 183 269 265 123 39 26 297 68 103 272 200 14 268 115 31 277 213 60 105 207 46 223 153 69 10 239 51 101 45 30 89 172 140 145 195 205 95 176 42 225 246 40 79 84 29 212 201 66 91 28 104 52 312 114 57 112 245 64 9 311 161 108 116 170 32 77 136 182 216 270 20 124 15 287 309 286 135 120 320 189 168 318 180 17 85 100 62 98 125 226 94 293 11 188 192 18 102 121 93 43 119 152 122 76 164 16 99 21 33 27 13 279 314 67 129 5 285 242 48 214 232 241 118 34 73 221 155 198 2 299 236 41 267 151 191 179 70 59 53 3 167 50 252 193 162 72 138 139 220 96 6 7 4 8 > 16 1 -0.68 10 -0.14 12 -0.14 13 0.08 14 -0.15 16 -0.15 19 -0.15 2 -0.53 3 0.14 36 0.15 39 0.15 46 0.15 49 0.4 52 0.45 6 0.28 9 0.14 > 8.2 > 9 1 1 acceptor 1 1 donor 1 2 donor 1 23 hydrophobe 3 20 21 22 hydrophobe 3 9 11 15 hydrophobe 3 9 17 18 hydrophobe 6 10 12 13 14 16 19 rings 6 3 4 5 6 7 8 rings > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0001EB8B00000001 > 52.5898 > 46.075 > 11135609 201 18340210696690393569 11370993 144 18334290976903400494 11405975 8 18334852861937073594 11720765 8 17337882521622457311 12107183 9 18263352599903559762 12403259 118 18197206152422699072 12892183 10 18116997899947087466 12969540 114 16271650108668296250 13103583 49 12973890256689665973 13583140 156 17915460717105530610 13944108 23 17764585413920646401 13965767 371 17823417098450972599 14178342 30 17313670467682151938 14251764 30 8934707903925484957 14251764 38 18265054823885976445 14251764 75 18198629818381730017 14739800 52 18265876124880570296 14950920 106 14201697355149761941 15209294 21 17895468228078056866 15238133 3 18114474387321625508 17844677 252 18266184022870482050 20715895 44 18342175518766952008 21054139 6 12031793552588922612 21401589 2 18410584968263821777 23522609 53 17531822358874550964 23559900 14 18201729436007221078 23569914 2 17484476283537898784 270888 7 18338232649159516937 2838139 119 18342733035576213869 3459 39 18263061267940039625 3472631 163 18341609262274229909 4144715 1 18335710498081100002 5104073 3 17749941263299279730 5283173 99 18340768234003599288 56616090 46 18411142406956855678 7808743 9 18410851049945997665 90127 26 18266749150361980882 9981440 41 18409452492477848787 > 461.59 13.89 4.38 1.31 2.89 2.37 0.32 18.1 -0.91 6.57 -0.74 -0.15 -0.69 1.11 > 936.433 > 268.2 > 2 5 10 $$$$