70237326 -OEChem-05062421373D 79 81 0 1 0 0 0 0 0999 V2000 2.9772 2.7811 -1.6345 P 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 4.7808 -0.3576 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3003 3.0608 0.7492 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -0.7744 -0.6515 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8935 -0.9843 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6756 0.5621 -1.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 1.1918 -1.3452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 3.2219 -1.6428 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 3.1626 -2.8662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -3.0063 -0.1035 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2456 -0.6662 -0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1866 1.2020 0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 -2.0002 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0028 -2.9988 -0.4417 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2383 -1.9836 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 -2.3232 1.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0055 -1.0311 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -1.3699 2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -1.3498 2.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -2.6720 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -4.2695 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -1.8476 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 -1.9914 0.0215 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8639 -4.9554 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -2.9010 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 -4.3839 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -3.6433 -2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3174 -0.2696 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7493 1.1612 0.4588 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0757 2.1368 1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 2.4826 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0299 0.8974 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 1.7100 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 3.5739 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 3.1203 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 2.0289 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 3.8928 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4833 0.9952 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 3.4592 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3796 -0.9801 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 -3.9987 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6582 -2.9932 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4216 -1.6437 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4472 -2.2502 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 -3.3539 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -1.0917 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 0.0015 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -0.3577 2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1413 -1.6687 3.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 -0.6078 3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2074 -2.3256 2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -2.7682 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -1.6469 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 -4.0742 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -4.9433 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 -2.3610 1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -6.0110 -0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -4.9543 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 -2.7407 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 -2.6418 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8682 -4.9521 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 -4.5488 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6859 -4.6836 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -3.5121 -3.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -3.4448 -2.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8578 -0.0083 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4884 1.4118 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0776 1.7353 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 3.0678 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 1.3953 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 0.8597 2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 4.1812 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5288 1.4170 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 4.7431 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6694 1.9119 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0987 1.0132 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7587 0.1289 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3374 0.5897 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0888 2.9861 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 1 39 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 22 2 0 0 0 0 5 28 2 0 0 0 0 6 32 2 0 0 0 0 7 78 1 0 0 0 0 8 79 1 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 11 66 1 0 0 0 0 12 29 1 0 0 0 0 12 32 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 38 1 0 0 0 0 33 36 1 0 0 0 0 33 71 1 0 0 0 0 34 37 2 0 0 0 0 34 72 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 M END > 70237326 > 1.2 > 1 147 59 157 166 94 70 253 156 150 270 128 179 242 227 98 232 186 237 54 194 102 217 132 282 108 278 239 238 96 205 131 81 195 258 204 191 224 33 231 302 291 62 202 190 148 120 292 50 294 106 288 103 277 230 249 308 114 193 158 19 257 139 300 117 95 273 296 199 159 245 206 26 178 275 149 57 115 262 9 137 251 268 177 210 271 269 280 181 84 223 283 130 88 172 175 18 121 252 99 45 240 244 101 58 267 241 64 66 307 136 216 310 235 228 39 93 303 220 297 51 30 234 52 214 43 274 146 201 65 298 276 20 2 284 111 188 212 170 246 63 10 221 226 82 112 215 69 60 135 265 305 4 21 304 250 168 97 192 109 83 263 218 182 71 79 299 123 309 213 287 167 24 119 163 272 74 248 189 264 174 236 197 229 47 155 151 29 161 144 281 154 53 184 266 279 164 254 165 203 285 145 171 73 49 32 196 290 15 142 140 37 27 169 152 85 77 55 118 31 14 259 207 75 162 138 306 113 286 208 124 92 91 176 153 7 67 187 16 222 183 125 143 173 34 141 90 293 219 105 104 133 86 255 35 42 48 160 11 311 8 17 100 126 127 200 256 185 76 233 134 180 243 107 301 129 260 61 22 41 198 46 122 3 225 40 211 110 247 12 68 36 80 23 89 295 116 44 25 261 56 28 78 38 87 6 289 72 13 209 5 > 36 1 1.24 10 -0.66 11 -0.73 12 -0.73 14 0.3 2 -0.34 21 0.3 22 0.57 23 0.36 28 0.57 29 0.36 3 -0.34 30 0.14 31 -0.14 32 0.57 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 -0.15 38 0.06 39 0.82 4 -0.57 5 -0.57 6 -0.57 66 0.37 7 -0.77 70 0.37 71 0.15 72 0.15 73 0.15 74 0.15 78 0.5 79 0.5 8 -0.77 9 -0.7 > 14.4 > 13 1 11 donor 1 12 donor 1 27 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 6 13 15 16 17 18 19 rings 6 31 33 34 35 36 37 rings 7 10 21 22 23 24 25 26 rings > 39 > 2 > 1 > 0 > 0 > 0 > 1 > 8 > 042FBC8E00000001 > 43.4952 > 66.01 > 1100329 8 18411415128763882106 11513181 2 17700420178169251335 12156800 1 16413771916195874100 1361 2 18340764845364047817 140371 6 18265902341845962035 14117953 113 18340483353075670214 15001296 14 18335704966252899768 15297060 5 17917441947090829954 15961568 22 18268990878118550354 17627616 140 18192433188940603344 20764821 26 18340762736819974063 22113638 7 18411131403292685259 25019877 29 17559655288012700070 3298306 158 18264216987883751177 463206 1 18337676424929715864 469060 322 18051981312153523793 474144 1 18261674865476315936 508706 21 15381072705113030021 9961470 85 18199173160959794472 > 741.74 10.61 7.52 2.2 14.75 0.47 0.28 1.33 -1.58 -4.03 3.22 -2.72 -0.17 -2.1 > 1521.317 > 427.9 > 2 5 10 $$$$