51029223 -OEChem-03252302173D 87 90 0 1 0 0 0 0 0999 V2000 2.7663 3.3153 -0.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 1.1981 1.4882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -0.0368 -1.5454 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3990 1.9450 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 -3.5526 2.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 -0.1096 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 2.2595 -0.2904 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -0.5445 0.7112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 1.5474 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9944 -0.8879 -0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0555 -2.3126 1.7796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 1.8130 0.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6855 2.6659 -0.8925 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7638 3.7747 -1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 3.1350 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 1.9470 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 2.5841 0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7881 0.3276 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2513 3.8838 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 -2.0051 0.5539 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2732 3.6278 2.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 4.5302 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8883 2.5315 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 -2.5269 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 1.3062 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9189 0.1604 0.2257 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7200 -2.6760 1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 1.4663 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 2.7847 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 -3.8751 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9988 0.5311 0.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0466 1.9099 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3167 0.6505 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0630 0.7675 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -0.7250 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -1.4041 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9092 -3.9651 -1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5166 -5.0354 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 -1.3340 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7887 -2.0161 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -5.2154 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 -6.2858 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 -6.3758 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1416 0.2216 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 1.9550 1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 2.0933 -1.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 4.1478 -2.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 4.6297 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 3.8935 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 2.5100 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0543 2.7555 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 4.5932 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 -0.1669 1.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 0.9820 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 -2.2349 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4974 4.5586 2.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 3.2859 2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 2.8986 2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 5.5119 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 4.6818 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4408 3.9268 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -2.5708 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -1.8329 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 -0.2241 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 1.3072 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9299 3.6372 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8369 2.1630 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8661 -0.0681 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2559 1.5807 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9123 0.8736 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 -2.6826 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3537 -0.8976 2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -1.1314 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -3.0682 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -5.0060 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -1.6807 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7149 -2.1638 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 -0.5540 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8481 -1.7594 -0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4230 -2.4023 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7625 -2.8407 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1928 -5.2855 -3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -7.1898 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -7.3494 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 0.2398 -2.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6469 1.1516 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8888 -0.5767 -1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 25 2 0 0 0 0 5 27 2 0 0 0 0 6 34 1 0 0 0 0 6 44 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 53 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 9 54 1 0 0 0 0 10 26 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 27 1 0 0 0 0 11 36 1 0 0 0 0 11 71 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 26 33 1 0 0 0 0 26 64 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 29 32 2 0 0 0 0 29 66 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 35 36 2 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 37 41 1 0 0 0 0 37 74 1 0 0 0 0 38 42 2 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 41 43 2 0 0 0 0 41 82 1 0 0 0 0 42 43 1 0 0 0 0 42 83 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 51029223 > 1.2 > 1 271 103 171 91 29 229 141 114 118 202 34 244 287 204 76 14 168 216 18 215 129 67 292 213 140 200 183 124 94 303 60 214 286 312 61 196 241 237 282 71 176 299 42 11 12 306 166 132 276 192 154 86 63 209 52 47 167 198 251 283 199 313 22 255 78 219 108 317 175 264 210 23 238 115 123 177 77 74 28 79 270 59 113 111 85 160 88 8 190 72 325 31 294 152 252 245 51 151 173 99 39 165 5 134 256 240 27 208 181 232 144 7 195 236 87 203 193 211 37 320 57 180 289 279 314 145 92 187 318 221 307 73 138 172 25 254 147 316 43 322 246 70 106 107 89 233 179 207 54 293 262 153 185 218 284 122 296 156 46 278 272 69 263 16 58 189 102 305 169 212 201 277 182 269 48 249 96 19 295 297 56 311 128 83 174 242 120 231 9 131 155 250 20 90 222 4 75 275 104 274 105 301 261 206 95 149 304 97 323 133 308 55 162 143 35 265 82 146 130 186 228 116 32 100 33 21 224 53 288 291 300 64 194 281 230 259 13 62 227 98 15 225 26 268 136 81 163 148 10 266 309 159 126 68 44 191 253 49 2 24 50 38 321 3 319 110 36 80 260 139 150 258 197 127 17 137 267 302 290 30 315 135 298 142 188 234 40 178 235 247 112 93 217 257 273 109 125 161 66 117 84 220 280 205 6 310 158 45 285 101 119 121 324 41 223 239 164 170 226 184 157 243 65 248 326 > 52 1 -0.36 10 -0.81 11 -0.54 12 0.36 13 0.28 15 0.3 16 0.57 17 0.36 18 0.57 2 -0.57 20 0.36 23 0.08 24 0.14 25 0.57 26 0.33 27 0.57 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 0.03 32 -0.15 34 0.08 35 -0.18 36 -0.04 37 -0.15 38 -0.15 39 0.27 4 -0.57 40 0.27 41 -0.15 42 -0.15 43 -0.15 44 0.28 5 -0.57 53 0.37 54 0.37 6 -0.36 65 0.15 66 0.15 67 0.15 7 -0.66 71 0.37 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.73 82 0.15 83 0.15 84 0.15 9 -0.73 > 11.4 > 14 1 1 acceptor 1 10 cation 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 3 19 21 22 hydrophobe 5 7 12 13 14 15 rings 6 23 28 29 31 32 34 rings 6 30 37 38 41 42 43 rings > 44 > 0 > 5 > 1 > 0 > 0 > 1 > 12 > 030AA4E700000001 > 168.0113 > 71.05 > 10010297 198 17910109106086396717 10675989 125 16750152311572256440 11007060 377 18340216284095263888 11135926 11 18408318866251732205 11445158 3 17754441367034670118 11513181 2 18343584010374008430 11991303 11 18263087771871435222 13347071 3 18194687196452043782 1361 2 18259983786222518784 13692114 37 18272080651758159622 14790565 3 18409725149295193931 15297060 5 18131637789949464547 15351339 4 17902213839256925547 15420108 30 18268151959183836088 15968369 153 18126558148901802226 19311894 1 18052817237154115727 20028762 73 18341609270130817919 21133410 62 18116972568847518775 22223350 30 17767967893796661625 3383291 50 18412262848329497824 4017518 198 18340213986318642566 44426695 316 18114728387440536678 4461854 278 18339939172831433435 9896288 288 18201728310609647337 > 845.38 15.64 8.81 1.71 3.89 13.13 -0.28 -9.53 2.22 -6.19 1.36 0.26 0.6 -3.51 > 1785.808 > 471.1 > 2 5 10 $$$$