70029239 -OEChem-04182420523D 80 83 0 1 0 0 0 0 0999 V2000 -2.7504 -0.8363 4.6804 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -0.2561 -1.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 -1.0328 -2.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0480 0.6828 1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2482 -1.0728 -1.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 2.7470 -2.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 2.5766 0.8893 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 0.7623 -2.1137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 -2.5046 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 -5.2000 -0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0147 0.4217 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 2.4420 -0.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.7735 1.7537 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1136 -0.5204 -0.3977 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5856 -0.5826 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 1.6519 1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 1.7445 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 1.0681 -0.9526 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0170 0.0777 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 1.1486 -1.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3663 3.4520 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9419 3.6661 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 2.1471 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 -0.4674 -0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9813 1.4641 1.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -0.1822 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3382 1.6239 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 0.2143 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 4.7894 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3213 2.7846 -2.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 2.5269 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -1.9563 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 2.2275 2.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -0.5250 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 1.4704 3.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 -2.9038 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 0.0979 3.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6054 -2.3689 -0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 -4.2639 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9096 -3.7291 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 -4.6766 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 -2.9138 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 -6.5683 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 0.6119 2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 -1.5230 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5078 -1.1663 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 -1.1528 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6274 2.6602 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 1.2213 2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8912 2.3095 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2065 2.3145 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 1.2387 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 2.1453 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 0.9338 -2.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 4.2326 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 4.3409 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 -0.0105 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1364 4.6483 -1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 5.4786 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 5.2755 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7489 3.3901 -3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3325 2.6720 -2.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 1.7840 -2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1218 2.9096 1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1857 2.4700 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7705 1.4953 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 3.2991 2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 -1.6041 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 1.9708 4.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 1.1160 1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 -0.8683 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -1.6421 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 -4.0494 -1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 -5.7143 -0.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 -3.1532 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -3.7741 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1347 -2.0880 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 -7.1724 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3859 -6.8346 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 -6.8190 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 2 0 0 0 0 4 25 1 0 0 0 0 4 70 1 0 0 0 0 5 26 1 0 0 0 0 5 71 1 0 0 0 0 6 23 2 0 0 0 0 7 25 2 0 0 0 0 8 26 2 0 0 0 0 9 36 1 0 0 0 0 9 42 1 0 0 0 0 10 39 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 21 30 1 0 0 0 0 21 31 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 28 1 0 0 0 0 24 32 1 0 0 0 0 24 57 1 0 0 0 0 27 28 2 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 36 2 0 0 0 0 32 38 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 37 2 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 69 1 0 0 0 0 36 39 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 43 80 1 0 0 0 0 M END > 70029239 > 1.2 > 2 195 307 198 88 222 250 299 190 240 205 66 241 89 21 303 310 80 234 179 112 260 173 220 215 61 318 211 204 130 84 199 309 76 239 322 185 82 139 312 272 264 65 97 219 47 274 134 210 48 131 17 71 154 213 104 283 160 43 64 229 308 315 201 193 255 152 178 150 113 297 224 316 194 284 75 142 180 271 127 233 228 101 72 291 319 144 151 191 25 172 102 301 35 129 285 83 244 110 183 108 105 317 192 306 78 98 279 143 258 37 31 202 196 246 232 216 292 106 295 29 175 242 55 276 135 221 282 171 85 302 287 214 32 118 81 188 126 197 267 128 147 247 207 62 245 109 115 33 77 93 217 46 251 203 268 42 313 51 259 320 11 141 227 124 236 277 27 90 87 146 218 114 107 187 157 162 257 156 321 36 249 138 181 68 243 117 28 174 164 119 294 52 60 4 314 269 116 200 256 74 54 293 12 137 8 58 186 136 120 290 184 296 121 169 208 73 41 281 149 63 161 273 170 56 163 230 189 40 57 212 13 237 288 86 209 59 158 94 111 9 79 168 125 24 153 324 270 26 16 3 182 30 231 145 19 238 18 235 304 38 132 265 280 100 49 167 5 23 53 10 275 159 323 165 50 123 223 226 69 176 91 261 148 103 6 140 155 305 252 39 278 44 20 262 70 253 133 45 254 99 266 263 300 14 96 177 15 286 206 95 166 289 311 67 122 225 248 22 92 298 34 7 1 > 45 1 -0.18 10 -0.36 11 -0.66 12 -0.48 13 0.06 14 0.36 17 0.3 18 0.34 19 0.57 2 -0.56 20 0.06 22 0.3 23 0.57 24 0.57 25 0.66 26 0.66 27 0.12 28 -0.14 3 -0.57 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.18 38 -0.15 39 0.08 4 -0.65 40 -0.15 41 -0.15 42 0.28 43 0.28 5 -0.65 6 -0.57 67 0.15 68 0.15 69 0.15 7 -0.57 70 0.5 71 0.5 72 0.15 73 0.15 74 0.15 8 -0.57 9 -0.36 > 12 > 16 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 4 7 25 anion 3 5 8 26 anion 4 21 29 30 31 hydrophobe 6 11 13 14 15 16 17 rings 6 27 28 33 34 35 37 rings 6 32 36 38 39 40 41 rings 7 2 12 18 23 24 27 28 rings > 43 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 042C8FB700000002 > 157.4934 > 81.354 > 11443803 9 18115569462934428285 12156800 1 17906689827140611921 12160290 23 18057910089293548007 12608794 3 18268163105441328561 12633046 712 17559701485250018308 12655364 131 17841689839396952338 12788726 201 18116996795802525286 131258 38 15802473292706945786 131258 43 17335655336403092924 14068700 675 17901933468598499462 150020 26 17758430407514383746 15200665 1 18410300181234517693 15324884 4 17903674837249969181 15361156 5 17822008688776024668 20600515 1 17982174727545061247 21033648 29 18340493253113165012 27425 322 16483909531615465953 3383291 50 18410285909258841301 376196 1 17682958791565606965 4017518 198 18266183820738579366 4093350 32 17832140521044120913 469060 322 18261955261893982914 613672 6 17980759660233091662 9961470 85 18196636424731985402 9981440 41 18264491681175777145 > 824 12.35 6.94 3.11 22.68 10.03 -3.62 -10.07 -0.81 -10.61 2.76 -1.92 -1.09 1.71 > 1751.43 > 457.7 > 2 5 10 $$$$