70489922 -OEChem-04262408213D 56 58 0 1 0 0 0 0 0999 V2000 -5.6692 1.0176 0.3142 Si 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 0.6902 -0.6605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 2.9345 -0.5389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3012 1.8471 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5009 -0.8182 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8177 -2.5922 0.8675 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -2.3121 1.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3076 -0.1532 -0.1747 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5099 -0.6829 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3174 -1.5418 -0.9142 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3876 0.6395 0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 -0.2149 1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -1.3122 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 -1.8664 -2.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 2.3412 1.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1794 -0.5434 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1402 1.5961 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 -0.4750 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3364 -3.1050 -2.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 -1.0372 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 0.8591 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0439 -3.0202 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2358 -0.2299 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9421 1.6431 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 1.0977 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5641 3.4129 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 1.8256 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7177 -1.0226 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.1700 -1.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1737 -1.2602 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 -2.4607 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 1.0063 1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 1.5292 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 0.4185 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5893 -1.0106 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -1.0408 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 1.9288 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1901 2.7817 1.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 3.1410 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3318 -1.3716 0.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1159 -0.3740 1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4187 -0.8361 1.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0028 1.7922 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4225 0.8340 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 2.5164 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 -3.2729 -3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7729 -3.9673 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 1.2419 -0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1217 -4.0465 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 -0.6398 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 4.4571 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 3.4102 -0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 2.8718 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 2.4752 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 2.2027 -1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 0.8109 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 8 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 22 1 0 0 0 0 7 20 1 0 0 0 0 7 22 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 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 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 70489922 > 0.8 > 2 203 156 215 150 113 19 111 95 62 102 230 45 174 268 180 118 82 139 96 142 131 88 53 48 109 141 263 28 170 284 285 214 80 191 126 231 187 78 207 137 130 129 177 44 42 21 71 234 119 7 64 257 31 110 200 79 147 40 59 249 190 146 36 169 134 152 47 179 101 27 18 14 256 43 221 240 100 149 145 181 254 8 12 283 212 56 219 161 6 25 271 166 280 15 99 273 117 235 24 138 136 143 154 125 35 66 133 105 194 165 37 237 30 220 208 245 132 4 243 282 178 205 65 226 252 167 198 274 90 168 157 85 164 89 222 189 58 83 123 186 144 250 63 106 46 10 60 277 115 153 33 239 183 248 114 52 229 269 70 266 225 246 171 209 69 124 206 259 16 172 210 41 261 22 272 270 197 73 93 5 188 255 196 121 84 86 173 128 74 1 264 218 104 127 251 67 238 242 224 276 267 159 260 258 247 195 244 54 185 76 98 192 216 75 236 163 202 227 155 253 108 182 34 201 265 278 151 241 279 135 148 91 223 262 199 116 120 281 233 13 176 140 94 107 20 160 213 3 77 50 57 217 92 112 39 72 184 204 122 23 162 228 232 211 61 275 158 68 11 29 193 87 9 97 49 38 103 17 51 81 26 175 55 32 > 30 1 0.54 10 0.51 12 0.37 13 0.41 14 -0.29 15 -0.08 16 -0.08 17 -0.08 19 -0.3 2 -0.58 20 0.31 21 -0.15 22 0.47 23 -0.15 24 0.08 25 0.08 26 0.28 27 0.28 3 -0.36 36 0.15 4 -0.36 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 6 -0.62 7 -0.62 8 0.28 > 7.2 > 8 1 19 hydrophobe 1 3 acceptor 1 4 acceptor 3 5 6 13 cation 3 6 7 22 cation 6 18 20 21 23 24 25 rings 6 5 8 9 10 11 12 rings 6 6 7 13 18 20 22 rings > 27 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0433974200000002 > 103.6065 > 40.774 > 10165383 225 17313114021058075126 10411042 1 17757825633660343842 10670039 82 17060066899992280785 10906281 52 18190743232124060820 11045977 3 17822015281402728523 12236239 1 18272365377914278563 12422481 6 18194965128540119401 12741549 16 16806441402004314798 12788726 201 17632019658985491873 133893 2 17057551152910990183 13583140 156 18114171992187119079 13782708 43 16443617996091701458 13785724 45 17692250738119429251 144659 39 18411986879891497327 15081414 286 18334294245426396772 15475509 35 15430582941303350120 16752209 62 17416666115966059367 17844677 252 18263084310803176801 20157964 124 18334854983676940665 21033648 144 18334287657257366061 21033650 10 16128385844008435027 21756936 100 18266177417105396274 22122407 14 18338242570623843529 23559900 14 18261110704405823827 23845131 108 18041278858831538667 350125 39 17681843135165957594 38570 142 18337965553516457620 397830 11 17822305587085557041 4058900 60 18201449021633977835 4073 2 17749395871314478779 4144715 1 18042133072767156057 4340502 62 17967253087724867211 474 4 18335137617704029624 57527293 21 15864351402284190650 8272917 22 18335700503301811962 > 541.31 14.09 3.55 1.68 14.27 0.08 -0.67 -10.8 1.76 -3.03 -1.01 0.51 1.16 -2.03 > 1118.502 > 315.4 > 2 5 10 $$$$