53462765 -OEChem-05032421543D 45 45 0 1 0 0 0 0 0999 V2000 0.9033 -1.3343 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 0.6732 0.4155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 -2.3705 2.3815 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 -3.8136 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -3.4128 -2.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5133 1.4973 1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0151 2.8826 -2.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 0.5514 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 2.2390 -0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 2.1176 -1.7289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -0.3455 1.0922 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2860 -1.6721 1.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1273 -2.5325 -0.0324 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3429 -2.6432 -0.4613 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9061 -0.5847 0.5953 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4993 -3.3629 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 0.5328 0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 1.4334 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 1.9075 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 1.8291 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7426 3.1985 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 3.2098 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 0.1459 2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 -1.4988 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 -2.0619 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -3.1879 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -1.1580 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -2.8177 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 -4.3845 -1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 0.4589 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9653 -1.8027 3.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 -3.6806 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2669 -0.1256 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 0.0925 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 2.5657 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2183 2.3629 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -3.8715 -2.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 1.4081 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 1.1580 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 3.8874 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8340 3.1192 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 3.6317 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0557 3.1999 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5053 4.2104 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 2.9630 -0.4913 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 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 32 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 18 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 M END > 53462765 > 1 > 1 221 41 7 61 225 257 167 127 146 55 23 62 26 85 79 175 115 94 12 208 108 256 25 266 154 243 217 99 165 63 244 201 100 57 211 233 50 38 188 258 28 3 120 180 269 251 96 239 210 205 45 234 292 121 116 31 202 18 162 263 21 136 164 90 118 15 171 223 219 84 36 76 253 268 242 245 231 144 131 137 135 138 77 290 149 128 117 250 124 53 222 152 122 114 6 169 143 75 265 44 51 153 42 195 168 13 78 187 65 270 215 227 177 69 46 68 33 293 181 147 11 285 200 109 158 66 89 228 182 56 272 60 83 224 209 193 186 246 58 206 130 113 281 218 71 37 22 29 216 48 151 92 214 9 289 145 98 220 212 82 274 282 106 95 87 174 10 134 125 237 159 190 240 52 283 54 4 173 278 103 81 105 67 259 172 179 247 91 24 161 163 260 70 80 184 230 74 238 30 204 119 132 166 160 261 27 271 17 232 280 199 264 64 183 126 142 97 279 107 123 176 196 170 178 156 254 111 262 101 229 19 8 155 20 275 273 133 276 194 88 235 141 286 102 39 86 35 59 40 16 150 191 236 255 203 189 129 140 139 288 277 284 148 197 198 157 291 43 207 47 248 192 72 73 93 49 104 14 267 32 2 252 110 213 34 5 241 249 287 112 226 185 > 23 1 -0.56 10 -0.02 11 0.3 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.28 18 0.69 2 -0.56 22 0.3 3 -0.68 30 0.37 31 0.4 32 0.4 37 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 > 10.2 > 12 1 1 acceptor 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings > 22 > 0 > 5 > 0 > 0 > 0 > 1 > 2 > 032FC6ED00000001 > 43.31 > 60.955 > 105312 117 18410295813648780356 10670039 82 17539420130262843004 11045515 52 17471561600377237422 11101153 10 17467638530654362212 12788726 201 18046328993094440538 13004483 165 17763741396531410952 13134695 92 16599537330876639547 13149001 5 17980223901474650895 14142880 1 18188483704598476380 14910302 57 17340722925666890732 17492 54 18119500345625302279 20600515 1 17462302535819766347 21339142 126 17910396422461196858 21524375 3 18335128774345456625 2255824 54 17838328580478124827 22907989 373 18194108844798867540 23419403 2 17763509103162235051 23559900 14 18131082502908191166 238 59 17976522936929894469 2748010 2 18120399595459779971 4409770 3 18198897213795488046 9862522 239 18337675321033111752 > 396.72 7.6 5.57 1.83 16.76 1.33 0.54 -10.3 0 -4.59 2.88 -1.48 0.38 1.74 > 777.033 > 235.5 > 2 5 10 $$$$