65289495 -OEChem-04192402153D 40 41 0 1 0 0 0 0 0999 V2000 -3.0159 1.4022 1.0106 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7579 -3.0193 -0.4349 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 -1.2101 0.4287 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2359 1.3109 -0.6396 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.1038 -1.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 1.0214 0.5532 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6981 1.4711 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 0.3150 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 2.1793 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 2.2025 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4246 -1.1098 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 1.9792 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 1.1035 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -1.7484 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 0.0835 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -0.4913 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1436 -0.4071 1.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -1.5960 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -1.5012 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -2.0895 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 0.3129 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 0.6028 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 2.1492 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 0.2602 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1895 0.9183 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 3.0953 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2365 2.4869 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7989 2.9807 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 1.8781 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 2.6504 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -1.7288 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -1.1063 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2729 0.4571 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 2.2388 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 2.9200 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4079 0.0472 2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2187 -2.0633 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 -3.4383 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6928 -1.8964 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1033 -2.9398 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 38 1 0 0 0 0 3 14 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 33 1 0 0 0 0 5 13 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 65289495 > 0.8 > 1 34 226 140 133 242 157 201 153 251 211 22 6 260 21 156 86 107 154 59 11 141 148 249 33 259 44 109 136 83 182 71 19 238 146 220 51 29 130 94 111 151 184 258 244 225 199 17 231 78 193 161 144 50 219 243 121 67 110 24 54 170 120 176 213 277 198 49 229 255 74 106 31 254 283 204 88 56 291 77 290 42 253 117 298 142 240 124 68 227 149 147 92 270 190 189 75 37 192 293 132 113 85 80 96 36 207 35 129 285 15 150 145 194 73 4 191 3 69 114 278 287 159 218 65 112 125 214 66 43 266 8 181 256 165 195 98 241 265 171 9 155 206 162 228 58 64 281 276 233 115 82 137 105 180 292 212 57 250 7 84 237 101 122 160 104 152 217 248 90 89 235 163 55 216 175 262 158 116 25 264 295 169 299 40 178 268 267 103 271 186 63 261 188 53 179 52 108 263 72 61 236 95 200 197 246 38 32 23 222 27 272 221 134 275 284 274 138 185 91 93 173 273 14 10 100 247 168 126 39 99 282 143 28 232 46 257 208 118 128 205 288 245 183 79 48 81 167 223 289 187 230 294 26 209 131 70 102 279 76 45 123 280 30 20 269 286 215 202 62 172 164 2 97 166 224 13 87 296 135 210 239 252 174 5 41 60 47 139 18 12 16 196 119 177 127 203 234 297 > 22 1 -0.08 11 0.06 12 0.45 13 0.2 14 0.66 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 3 -0.57 33 0.36 36 0.15 37 0.15 38 0.5 39 0.15 4 -0.9 40 0.15 5 -0.57 9 0.27 > 8 > 10 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 2 3 14 anion 4 6 7 8 11 hydrophobe 5 1 5 13 15 16 rings 6 15 16 17 18 19 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03E43D1700000001 > 25.505 > 50.911 > 10319926 262 17203064996901749821 11069576 57 15069721038808048608 11089746 13 10015597094408255044 11545043 162 18410567358154687200 11809386 21 17749941147023977552 12107183 9 18270128894350253337 12403259 118 14333119827743293785 12596602 18 18060700619254639264 12633257 1 16271926072917298341 13103583 49 17988650636189299704 13533116 47 18339643459315131409 13551218 46 18411419540059194607 13955234 65 18268427013944367296 14123256 34 18113343011141614906 1420 369 18334293197190333341 14251732 14 14273743979640443865 14251740 57 18335700585132770992 14251751 18 18341895160692364424 14251764 30 18339361843306210706 14420673 8 18268997470698073566 14950920 106 17489583497873179753 15188451 53 18201996655638615101 15880784 105 18341612641674948825 17780758 139 18202282463963345681 17870717 6 16081365285228816113 193927 3 17894912948962664957 19752476 56 9367352543916207340 19784866 240 18186523224200889301 19784866 34 11095887059617370613 20398071 356 18408327674338151394 20621476 21 18041003955133353627 20645477 70 17313666078220092413 21095086 4 18269284461194365390 21315763 76 10015860977077621618 21401589 2 12247676097617971045 21682296 61 18334860528422009163 22765269 38 10807934847127539776 25122255 55 18041285451737875147 270888 7 10231757781698519310 2748736 6 10087628278987776386 2916195 48 10447923983880350669 3014063 24 18340199791188205863 3089732 80 18334013887046308842 312425 54 18130792286702550675 312425 83 11891593698990189025 3472631 163 10087634892957525752 34797466 226 15502947448887263717 351380 3 18333169474726219938 3610482 184 14707759594624695023 3737641 26 18126004854620911598 393628 194 10015280456703734330 474113 269 18131060585590535711 5104073 3 17775009024342337073 543368 44 9223232936535099819 559249 180 18408604739237712101 56633871 153 18339643446899961831 636775 8 18055641608766758926 7062679 13 18261107427350628938 7970288 3 18334294288022615594 960060 61 14562519695994781552 > 393.74 17.42 2.85 1.31 10.14 0.79 -0.17 15.62 -3.72 2.87 0.29 -0.78 -0.43 0.17 > 794.538 > 231.4 > 2 5 10 $$$$