67921104 -OEChem-05052415253D 50 51 0 1 0 0 0 0 0999 V2000 2.1870 1.1406 -1.6320 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 0.2638 -0.4050 Si 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -0.9260 0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 -0.4211 2.1491 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 3.6078 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 -1.0210 0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 -1.7935 -0.9547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -0.6870 0.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -0.2922 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4279 -0.4272 -1.0626 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3215 -0.0956 0.5308 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8947 -0.5036 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -1.2980 -0.5581 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3651 1.2474 -0.2082 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9055 0.1521 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -2.6952 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 2.4107 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3398 -1.0624 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 1.9817 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 0.0569 -2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 -1.2192 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 0.3162 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 1.2649 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 0.7375 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -1.2654 -1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 0.0135 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 -1.3612 -1.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 1.4505 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4457 -2.7637 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3234 -3.0251 -0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 -3.4140 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 2.4968 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9271 2.2975 1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 2.0430 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 2.2382 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 2.7485 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 -0.9586 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1276 0.7590 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4434 0.2527 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5316 -1.3035 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 -2.0496 0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -1.3714 -1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7965 0.2454 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 -0.4612 2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 1.2891 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8229 1.1884 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9423 1.1976 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 2.2691 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7675 4.3354 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1467 -1.6489 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 4 12 2 0 0 0 0 5 17 1 0 0 0 0 5 49 1 0 0 0 0 6 18 1 0 0 0 0 6 50 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 26 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 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 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 M END > 67921104 > 0.8 > 1 270 101 236 182 274 252 247 69 241 110 109 174 45 263 269 150 272 260 234 74 30 261 93 213 258 21 211 7 76 273 148 249 237 267 59 255 141 208 129 226 181 106 177 262 132 118 17 240 245 189 178 142 202 218 98 67 87 20 238 268 139 70 162 149 120 55 14 250 210 79 5 246 97 96 173 39 114 198 256 212 94 73 140 167 116 133 111 134 112 24 207 108 221 254 265 36 209 88 166 195 29 146 223 95 63 228 271 215 216 251 72 244 56 169 235 194 159 71 115 155 219 196 60 33 92 124 156 187 127 64 137 204 35 153 220 154 123 136 104 16 4 239 138 171 259 135 68 13 160 23 130 176 206 248 185 61 145 165 191 151 125 193 6 105 18 84 2 225 164 253 51 81 91 131 3 186 229 179 37 28 113 100 203 266 197 80 32 175 90 147 122 190 224 15 57 102 227 214 232 42 53 119 243 34 163 41 257 46 161 264 27 184 188 50 180 168 9 62 192 31 10 75 65 200 43 25 11 58 47 85 12 52 44 83 38 242 183 22 99 128 40 205 158 201 143 231 172 199 48 222 49 170 89 144 217 78 121 26 157 107 82 19 77 66 86 233 8 152 117 54 126 230 103 > 21 1 -0.45 10 0.44 11 0.36 12 0.58 13 0.28 14 0.23 15 -0.08 17 0.28 18 0.66 19 -0.08 2 0.54 20 -0.08 3 -0.58 4 -0.57 49 0.4 5 -0.68 50 0.5 6 -0.65 7 -0.57 8 -0.59 9 0.05 > 6.8 > 9 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 18 anion 4 15 21 22 23 hydrophobe 4 8 9 10 12 rings 7 1 8 9 10 11 12 14 rings > 23 > 2 > 3 > 0 > 0 > 0 > 1 > 2 > 040C64D000000001 > 58.1341 > 49.699 > 10366900 7 15647055958568555029 10498660 4 18413671310203786445 11045977 3 17967819357867070225 11089746 13 18334006182053717207 11405975 8 18336545018558158554 12166972 35 18040438793271911381 12236239 1 17967816033029600447 12403259 415 17894623751782345813 12592029 89 18262241014817006194 12616971 3 18060134362545788181 12633257 1 18342734135077045316 12788726 201 17417829338811669920 12916748 109 18410576154231469334 13140716 1 18335138756055342906 13224815 77 18333444353202986637 13590594 115 18337112259495521608 13675066 3 17894629292063024493 14341114 176 17895200990933399497 14849402 71 18335142055102292892 15163728 17 17830467433407755148 15196674 1 18410855490794605461 15238133 3 16773526498792087497 15375358 24 12895349993153728893 15788980 27 18130785642330173095 15880784 105 18335423504334813803 17349148 13 17632018559278424594 17844677 252 18411423903909387009 18186145 218 17968089845874332286 18222031 100 13623531289985986423 19433438 15 17561079232937447245 200 152 9583516521215120063 20645477 56 18261390108638078494 21033648 144 18268417096205017508 21033648 29 17894895343976232125 21033650 10 16055782926119951680 21285901 2 12103571848829047257 21503847 285 18334011692001275576 21864079 5 18412819175543789573 23402539 116 18272643537482126983 23557571 272 13038918706860628714 23558518 356 17972316488926208690 23559900 14 18201719578845760286 2838139 119 17914608608463439184 350125 39 18335422348308486444 351380 180 18411699872426664457 474 4 18273215305008551591 5104073 3 18336550520437450531 5283173 99 11239731738211348483 59755656 215 18264492793277063791 633830 44 18343297068161976935 7495541 125 18260832600608609658 9981440 41 17614842246675934488 > 461.06 11.97 2.42 1.52 5.72 1.21 0.06 0.76 -1.47 -2.06 0.03 0.68 0.07 0.01 > 911.558 > 280.2 > 2 5 10 $$$$