108011 -OEChem-10012103023D 37 37 0 1 0 0 0 0 0999 V2000 1.0038 0.8163 -0.3071 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 0.1426 0.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5101 -2.4372 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 -0.5470 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -2.7458 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 3.3975 0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 1.4692 0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7836 -1.1799 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.0653 -0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6949 -1.4289 0.2831 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2892 1.0562 0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2499 -1.5966 -0.1868 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4008 -0.3798 0.1809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7703 2.4150 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 0.4578 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 0.1719 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 0.7742 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 0.2237 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -0.5439 -1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4346 -0.0508 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 -1.5674 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 1.1149 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 -1.7689 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -0.3215 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 2.4374 -1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7416 2.6824 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 -0.5959 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2046 -3.2985 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -3.5253 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 3.1470 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2056 1.8635 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2077 0.5811 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 0.4086 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 0.6881 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1458 -0.7340 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -0.9538 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5547 -1.3309 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 14 1 0 0 0 0 6 30 1 0 0 0 0 7 15 2 0 0 0 0 8 18 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > 108011 > 0.8 > 1 281 221 52 140 240 268 49 26 70 118 261 242 297 250 76 200 47 28 113 168 237 39 27 271 65 174 267 107 175 260 190 152 254 286 51 208 126 299 266 141 288 252 80 298 40 176 15 248 122 160 32 239 293 290 199 283 129 171 166 177 96 62 11 132 16 270 43 136 146 46 279 89 131 265 246 20 212 229 228 72 147 272 255 301 201 217 247 55 82 218 13 121 251 161 145 98 223 23 180 178 273 155 151 120 12 162 2 99 276 285 206 153 184 66 259 256 93 213 215 186 280 103 68 269 90 289 291 50 292 144 264 8 226 164 119 58 108 263 133 241 235 38 193 257 244 9 230 60 134 189 78 258 77 125 143 63 111 302 48 91 148 150 227 97 163 101 85 295 75 169 61 116 104 179 224 231 86 37 195 21 238 183 211 278 182 277 188 81 54 124 59 109 3 53 92 115 300 114 274 33 205 127 185 45 245 220 137 209 232 69 64 138 117 159 275 123 30 95 83 42 57 88 287 249 87 142 262 225 167 5 234 222 196 94 294 73 100 135 154 207 112 34 204 253 71 110 67 210 194 22 84 10 284 139 79 74 4 170 35 181 203 296 56 17 156 41 157 191 165 31 18 198 214 105 36 29 187 7 19 128 282 14 236 25 24 192 106 243 197 44 219 130 173 6 149 202 158 216 172 233 102 > 26 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.71 16 -0.12 17 0.14 18 0.28 19 -0.3 2 -0.68 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 35 0.15 36 0.15 37 0.4 4 -0.43 5 -0.68 6 -0.68 7 -0.57 8 -0.68 9 0.28 > 7.2 > 14 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 6 1 9 10 11 12 13 rings > 19 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0001A5EB00000001 > 42.0254 > 71.07 > 11471102 20 18337946805435655766 12236239 1 17846776300076102981 13140716 1 18193553591764125968 13583140 156 16951662827146547329 14251717 144 18410001122745930750 15375462 189 18131632309544489401 16945 1 18411703218570191406 1813 80 17914346684150895510 18186145 218 18340483456118001084 18785283 64 18188213233591858564 19422 9 17988636424279335967 20600515 1 15554438592117804011 20645477 70 18340756040929251183 21041028 32 18269280053824014264 21618674 53 17774446096064010375 21639500 275 18337375132562132932 221490 88 18335988596759607755 2255824 54 18412260631999525510 22854114 111 18411698794247617309 23557571 272 16950275196765756909 23559900 14 18334854970407053387 23598291 2 18131062728008569589 26918003 58 18260546702126859609 2748010 2 17977104892561713876 474 4 18411695525714234000 49207404 50 18116441512523852977 5104073 3 18339078168683376385 602551 16 16370733659624856891 6049 1 17894625925178131365 633830 44 18271812366525872989 7364860 26 18413103966129465396 7495541 125 17821733853148444392 7832392 63 18052255090006007672 84936 182 17986663986002551296 9981440 41 17693637621993134088 > 344.06 8.97 2.61 1.06 6.22 0.71 0.24 -0.26 -1.42 -3.12 -0.15 1.48 -0.19 0.02 > 690.726 > 198.6 > 2 5 10 $$$$