6435569 -OEChem-04262422503D 47 48 0 0 0 0 0 0 0999 V2000 1.0444 -1.6139 0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 0.9917 -0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5908 -2.6888 1.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 2.7639 -0.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 -0.2218 0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 1.0730 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 -1.0839 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -2.3616 -0.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 1.9662 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 1.8486 2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -2.1170 -0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -2.5134 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 -1.4042 -2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4892 -2.3414 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 -0.8489 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 0.4737 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 1.2719 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4202 -1.3942 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 0.7226 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 -0.6082 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8975 2.6484 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6575 3.1315 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 2.3061 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9526 -0.8148 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 0.0426 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 0.8052 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2454 -0.5109 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 -1.3691 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 -2.9666 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 -2.9649 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0961 1.5104 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 2.1670 -0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0894 2.9280 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 2.7490 2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 2.1564 2.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 1.2352 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -3.0373 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 -1.7605 -2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -0.3254 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -1.5737 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -3.3302 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7138 -1.8417 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 1.3174 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 -1.0204 0.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 3.2732 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 4.1577 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 -2.8881 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 47 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 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 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 M END > 6435569 > 0.8 > 1 327 225 280 261 7 210 140 257 134 14 73 326 50 248 201 296 185 161 297 172 77 147 170 94 18 306 208 76 106 128 278 93 198 314 239 55 286 30 268 124 214 293 218 59 217 54 119 46 215 102 307 61 311 9 247 148 216 188 130 101 290 49 320 144 186 154 275 136 4 206 85 324 33 62 202 42 39 237 12 184 64 224 19 114 5 282 190 259 271 34 211 227 13 253 295 223 40 155 129 90 103 45 310 277 111 254 283 229 95 273 96 183 37 193 303 235 28 284 205 31 219 197 262 143 200 250 11 123 301 181 150 232 258 125 80 318 289 118 279 267 126 26 204 127 27 294 110 25 165 133 116 276 199 209 2 226 171 88 302 149 91 231 67 58 145 266 66 78 246 107 288 52 236 220 53 192 221 285 108 44 160 178 176 244 20 249 98 89 6 242 304 100 3 174 47 157 234 298 87 175 135 29 142 10 137 138 269 321 139 292 313 291 156 245 265 41 159 309 60 8 322 299 300 233 68 84 287 15 173 38 74 243 70 162 230 35 187 180 115 194 120 122 63 179 71 305 263 308 312 32 212 51 17 131 252 191 22 272 166 264 153 152 164 69 132 56 43 57 168 113 317 83 146 105 241 207 21 24 213 75 48 112 97 16 203 121 158 109 72 169 151 81 256 316 86 189 167 325 36 228 323 238 23 196 315 260 281 92 182 104 141 274 65 255 177 79 240 319 117 251 195 82 99 270 222 163 > 24 1 -0.36 11 -0.28 12 -0.29 13 0.14 14 0.42 15 0.08 16 0.08 17 0.03 18 0.08 19 -0.15 2 -0.23 20 -0.15 21 -0.18 22 -0.14 23 0.71 3 -0.53 37 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.45 8 0.14 > 7 > 8 1 1 acceptor 1 13 hydrophobe 1 3 donor 1 4 acceptor 3 6 9 10 hydrophobe 5 5 6 7 8 11 hydrophobe 6 15 16 17 18 19 20 rings 6 2 16 17 21 22 23 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 006232F100000001 > 60.6819 > 40.627 > 10708813 3 18411705421677625585 10906281 52 18188779491408199280 11578080 2 17631434826225964328 12107183 9 18267583494729679827 12422481 6 18055907702325696482 12553582 1 18335971018028196910 12633257 1 18337676317623578621 12788726 201 17914908771031745327 12978246 48 18341339894736590753 14117953 113 17979634537883484693 14251751 93 18201445826151390415 14790565 3 18118410781116150356 15042514 8 17759229701482070594 15475509 8 18198925655517542854 1601671 61 18413109450850181582 17818456 19 18060143115340769899 19930381 70 16680909476413901467 20261772 1 18411137987371957664 20739085 24 18335423430903709558 21421861 104 18114450172923972618 21427221 339 18341341032570172645 21864079 5 18340773744710676167 235170 7 13182730399920728395 338550 245 18333735719046658380 5895379 119 18060148660154306296 6438718 38 18060131059299154447 7064713 232 18059011666557896161 > 449.85 10.04 3.99 1.3 4.56 0.77 -0.03 1.67 -2.52 0.19 0.51 1.19 0.04 -2.6 > 929.851 > 258.4 > 2 5 10 $$$$