20179591 -OEChem-04232416063D 49 50 0 1 0 0 0 0 0999 V2000 -0.6960 3.6829 2.4403 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 -3.0140 -1.3014 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.8614 0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 1.6914 0.6803 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 2.1088 -0.8199 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8623 0.8658 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8794 2.9844 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 -2.6257 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2742 -1.4026 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.3773 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 1.0045 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 -1.5216 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -0.1396 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 2.2661 -3.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -3.4892 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 -3.4853 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 2.6890 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5663 1.3253 1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2204 0.1665 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 0.4020 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 -1.1306 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 -0.6751 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5434 -2.2075 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 -1.9798 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1797 1.8224 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 3.8837 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 3.3431 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 -2.3218 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -0.4843 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 1.9795 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 3.5641 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -2.4950 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 -0.0289 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 1.4224 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 2.9572 -3.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 1.8953 -3.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 -2.8980 2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 -4.3256 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3586 -3.9070 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5441 -3.9034 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 -4.3215 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 -2.8914 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 1.1161 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 1.0814 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2265 2.2009 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 1.4141 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -1.3193 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 -0.4982 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3253 -3.2234 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 14 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 2 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 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 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 M END > 20179591 > 0.8 > 1 180 54 27 79 119 234 264 31 11 244 98 211 25 82 62 120 44 290 271 243 142 275 190 268 280 227 61 233 59 151 117 201 186 124 137 3 88 285 188 295 51 145 194 164 67 197 294 249 176 284 15 8 273 166 222 149 80 274 160 169 81 251 288 38 23 92 177 293 185 298 258 266 125 156 47 53 105 168 183 193 212 126 278 196 228 231 64 242 157 118 159 202 134 7 187 245 261 112 181 191 73 150 132 174 122 127 13 30 301 55 109 102 203 123 240 216 40 172 296 205 75 282 210 232 267 14 279 270 143 133 237 135 265 85 136 93 158 286 33 34 130 128 153 297 179 204 60 110 207 131 236 171 24 87 68 163 254 300 101 230 161 6 114 238 173 46 209 42 63 113 115 57 283 200 167 91 276 129 71 66 41 90 292 52 58 99 121 257 37 213 12 220 56 224 189 97 226 19 208 154 147 84 252 215 4 269 246 221 291 206 39 5 69 217 2 223 106 138 255 35 235 89 28 195 111 260 29 272 184 83 65 9 17 32 26 250 198 77 50 45 247 229 48 218 96 18 241 178 16 175 148 287 141 146 100 152 239 253 86 140 225 78 182 262 289 155 199 94 281 22 162 43 165 302 139 277 104 192 219 248 95 214 256 144 116 299 72 107 20 259 103 170 108 21 10 263 36 70 49 74 76 > 30 1 -0.38 10 -0.15 11 -0.15 12 -0.15 13 -0.15 17 0.5 18 0.44 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.19 29 0.15 3 -0.73 30 0.15 31 0.37 32 0.15 33 0.15 4 -0.73 43 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 0.44 6 -0.14 8 0.14 9 -0.14 > 8 > 7 1 1 acceptor 1 14 hydrophobe 1 3 donor 1 4 donor 3 8 15 16 hydrophobe 6 19 20 21 22 23 24 rings 6 6 9 10 11 12 13 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 0133EA8700000001 > 54.4861 > 35.561 > 10042902 136 18270127786417145150 10483366 6 17466203259778308701 10928967 22 17983308302732632583 11069576 57 18338514265221094742 11477941 20 16737802125557137214 11552529 35 17983010051497184138 12166972 35 18261109660612635079 12553582 1 17915203379987130105 12633257 1 17699857215552597616 12788726 201 18057068851161123505 13004483 165 18200021838113102041 13009979 54 18269568160335387242 13257819 101 14781544727836430132 13533116 47 18263924509507075711 14100547 121 17620189836787105714 14674994 50 17902788561668628740 15003188 105 17912639404506765183 19319366 153 17978512266949434518 20505436 4 17474450846363701360 20621476 51 17904189339756838954 20775530 9 18335987471478345378 21315759 227 17968940923788531875 21315764 21 18040991860979902709 23559900 14 18335693971004642779 25222932 49 17628908229861748079 312425 83 17604140523935128949 3680242 22 18342187665551663195 4017518 198 17261598370284545711 404807 78 16743123095414320163 46194498 28 17531525494459864597 463206 1 18341331214301840651 59682541 52 18125133157080779239 86090 222 17042896157772410603 88748 71 18409733984692132259 > 480.52 9.85 5.13 2.04 5.39 0.25 0.58 -11.57 1.32 -2.02 -0.74 -0.38 1.91 -3.5 > 986.146 > 282.3 > 2 5 10 $$$$