68661238 -OEChem-03292405343D 64 66 0 1 0 0 0 0 0999 V2000 -3.8703 -1.8245 -0.2749 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 4.4126 0.4519 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 2.8916 1.6920 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9201 3.2900 1.8866 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 -2.1879 0.6867 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -2.5819 -1.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0623 -1.4588 0.7201 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 -1.7601 0.5164 N 0 0 2 0 0 0 0 0 0 0 0 0 1.7026 -1.3676 -0.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9739 0.1217 -0.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1812 -1.2657 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 -0.5758 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 -2.4357 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -0.1941 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -1.9924 -1.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -2.8896 1.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -0.9962 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -4.1670 0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -2.5723 2.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1461 -0.1335 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 -0.8247 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4145 0.8153 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0949 0.2495 -2.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 2.1470 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 1.5813 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5807 2.5301 -1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 0.5625 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 3.1617 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9714 1.5250 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4328 0.0219 1.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1095 1.9468 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 2.1214 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 0.4437 1.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4093 1.4059 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 -0.5292 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -1.1989 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 0.3273 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -2.8473 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2368 -3.2741 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 0.2513 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 0.5818 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -1.3011 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -2.8779 -2.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 -3.0552 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3023 -1.8061 -2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 -0.1011 -1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 -5.0204 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 -4.3510 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6857 -4.2347 1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 -3.3793 3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 -1.6484 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -2.4389 2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 0.5222 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8844 -0.4672 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 0.5470 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 1.8797 -3.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7468 3.5620 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 -0.7246 1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7737 2.6956 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6673 1.3467 -2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7091 2.6367 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4302 2.8601 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8055 0.0237 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2953 1.7341 1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 20 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 10 21 1 0 0 0 0 10 27 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 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 19 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 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 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 22 24 2 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 58 1 0 0 0 0 31 34 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 68661238 > 1 > 1 93 233 130 59 236 78 226 242 240 185 148 101 284 192 291 214 262 205 99 94 210 303 279 261 283 155 87 241 211 310 179 306 80 304 139 251 260 3 76 206 201 231 32 257 145 121 182 107 173 223 115 301 220 90 288 181 142 123 305 169 140 166 296 82 14 147 249 200 254 234 106 259 128 138 137 104 105 91 188 18 129 143 28 252 183 227 225 311 111 168 24 198 54 250 172 294 195 278 114 184 272 186 136 221 88 110 203 132 204 149 50 187 98 289 47 246 299 103 255 157 25 72 216 247 269 38 275 69 273 202 61 193 302 239 224 228 276 108 58 64 295 232 95 256 217 313 151 89 85 146 127 253 290 112 309 21 118 248 7 134 274 154 160 125 158 55 96 57 238 300 49 102 86 244 159 79 39 119 271 126 308 144 297 100 131 235 189 68 170 280 212 245 23 180 287 65 15 237 208 222 113 163 176 141 13 17 292 97 56 265 62 48 43 209 9 73 37 197 263 286 171 175 161 199 177 70 307 285 75 266 53 35 71 66 152 133 215 29 207 153 30 293 124 83 45 22 218 67 267 44 298 19 77 270 162 63 116 164 135 60 74 2 27 194 117 178 230 264 33 167 120 281 92 46 41 190 277 12 165 51 268 150 196 243 84 109 26 16 11 40 191 219 31 20 312 229 258 174 5 156 42 213 34 81 282 122 36 6 10 52 8 4 > 39 1 1.45 10 -0.55 11 0.36 14 0.27 15 0.27 16 0.36 17 0.33 2 -0.34 20 -0.01 21 0.57 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.12 28 1.16 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 -0.15 4 -0.34 5 -0.65 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 63 0.15 64 0.15 7 -0.57 8 -0.85 9 -0.81 > 10.2 > 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 3 16 18 19 hydrophobe 6 20 22 23 24 25 26 rings 6 27 29 30 31 33 34 rings 6 9 11 12 13 14 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0417AFF600000001 > 80.449 > 45.689 > 10291535 26 18413110571878831035 10554248 39 17203335468979318270 10625338 86 18200592614188228024 10906281 52 18342462500007514284 11007060 377 17821722823757148995 11135609 201 18339362964397741643 11393246 34 7997965769658864521 11476731 118 18059565923946787056 12717326 25 15936681576268436378 12741549 16 17983309402793270507 12895837 130 17988639671359267485 12988421 55 18114740439260757823 14150022 121 18335989778408552659 14950920 106 13768222570656972581 15021287 119 15574429942794373390 15119646 57 17417538999786922305 15183329 4 18260544550506902892 15513586 35 17898862510683380268 16126227 98 18342464695247830521 18927931 339 10231755604508750903 19304671 126 17487068764488749325 19309040 13 17987236625812967391 19438510 23 18339644447152321963 20691028 202 18337961064838562845 21033648 29 18341341028233527470 21401589 2 18334863766895681747 21424621 283 18339364046049089513 22033318 11 18114180809971560556 22122407 14 18189060953257668184 23522609 53 17313966215863121228 249057 25 17531251720243802742 255183 313 17530965756888961175 2748736 6 18341607097478960740 2838139 119 18130779080021058228 3663271 9 17531522209416557122 4144715 1 18335148622085994674 437795 83 17632577158752118680 44555599 121 17822009857059968116 469060 322 17386304108251716751 5104073 3 18040433270302820810 5776283 40 17846771889403816201 58902169 19 12966860065425518146 7288768 16 18190473671111764227 9555976 147 18115033021249638814 999808 66 12252176343313576586 > 649.18 22.21 4.57 2.14 49.14 1.17 0.21 19.08 4.47 -9.83 1.63 -1.08 0.24 -0.86 > 1352.725 > 372.6 > 2 5 10 $$$$