23623724 -OEChem-10091916283D 46 46 0 1 0 0 0 0 0999 V2000 0.4200 -1.0584 -0.8129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -0.5470 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0797 -2.4118 -0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7599 -1.3251 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -1.9425 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 -0.0473 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 -3.6521 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 0.9858 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6699 -1.4801 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0813 2.2746 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9176 3.0248 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 -0.6096 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3343 2.7463 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -0.2032 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.2718 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 1.6172 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -0.6434 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1864 2.0571 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 -0.2037 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 1.1466 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7919 -2.7096 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 -1.7347 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -1.0746 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 -2.7645 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -1.1489 -1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7306 -0.2888 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 0.3822 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3211 -4.4360 0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -4.0634 1.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -3.4215 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 0.5482 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1316 1.2153 1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -2.2992 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 -0.6391 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1345 3.1581 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 4.0219 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 2.4888 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1736 2.2107 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 3.6784 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 -1.0617 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1722 0.5922 -1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 2.3338 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7404 -1.6972 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 3.1082 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -0.9125 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1207 1.4889 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 M END > 23623724 > 1 > 1 267 193 252 69 117 53 8 270 218 221 268 137 95 244 90 56 115 116 67 11 276 208 269 217 119 22 77 140 288 280 234 175 23 168 292 146 243 13 46 258 38 214 55 50 123 73 298 130 188 284 26 159 257 14 122 35 253 105 187 144 151 74 201 260 89 203 227 251 2 216 80 37 44 297 190 100 121 86 127 27 242 275 182 109 285 289 31 249 278 239 166 271 63 236 19 290 65 192 150 34 247 176 131 28 286 4 283 29 106 213 70 273 230 16 291 60 228 211 169 68 129 189 64 209 155 72 96 294 279 42 195 145 215 254 108 45 202 10 259 76 154 148 225 277 300 293 17 223 274 97 186 212 103 156 232 147 174 200 295 5 226 179 139 219 61 246 124 135 24 172 245 21 210 158 15 287 143 93 110 282 88 118 32 98 133 299 178 149 9 136 171 224 20 177 184 138 250 79 111 6 199 33 153 30 241 167 78 101 183 51 25 205 164 141 238 237 48 125 220 58 233 112 66 52 49 7 62 142 114 83 12 263 3 40 194 94 235 92 54 222 81 160 126 47 207 198 262 132 157 84 196 57 104 107 39 120 272 102 281 99 41 256 229 255 85 206 134 113 180 248 82 71 231 240 18 265 173 36 59 75 162 204 165 261 91 197 161 128 163 191 43 152 266 181 296 185 170 264 87 > 22 1 -0.43 10 -0.28 11 0.14 12 0.66 13 -0.3 14 0.2 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 38 0.15 39 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 8 0.14 9 0.28 > 10 > 5 1 2 acceptor 1 7 hydrophobe 3 3 4 5 hydrophobe 3 6 8 10 hydrophobe 6 15 16 17 18 19 20 rings > 20 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0168782C00000001 > 30.9886 > 25.607 > 12107183 9 18190733133917489722 12616971 3 17022625303345166766 12633257 1 15357996554917976729 13073987 5 18335980990900398226 13167372 99 18410290329064720168 13941219 33 8069754043978566501 14223995 32 18192147092622189924 14251764 38 18192435379458989348 14251764 75 18055361228468287561 14598715 104 17845358016466800888 14950920 106 15357995472707979597 15519825 34 16733849591718852681 16079462 125 17632290203364879050 17844677 252 18265339584876191042 20281389 69 18411140233771637729 21315763 129 18268429208202331902 21315764 268 18341610481343445153 21401589 2 18340780256424143595 23559900 14 17987810605280003270 270888 7 18267867190779481993 2838139 119 18341609287806526813 441001 317 18411698828728681415 465052 167 12540693713548814664 5104073 3 18261382395573251434 5283173 99 18412544344627856360 59682541 35 18262533520524793097 5969126 39 18128530660748166303 6327066 14 18338511933876817909 7808743 9 18410571778160766425 8217 86 9223223053166433885 9981440 41 18261683597467050251 9995097 60 18342460318459839150 > 399.85 17.25 3.69 0.94 7.98 0.24 0.02 -13.09 -2.62 -7.18 -0.16 0.14 0.14 0.83 > 791.885 > 237.6 > 2 5 10 $$$$