70270768 -OEChem-04262413023D 45 45 0 1 0 0 0 0 0999 V2000 -0.3144 -2.5328 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 1.5973 0.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 1.2684 -0.5974 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 3.1760 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -3.1983 -0.6364 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6399 1.3413 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8884 -4.5213 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0679 1.5161 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -1.1642 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 0.9222 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -3.4289 -1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 2.3020 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 -0.4722 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8751 0.9325 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8824 -0.4619 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 1.6246 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -4.3207 0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 0.5933 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 1.6657 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 1.1557 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 2.0048 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -2.6036 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5449 0.3164 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -5.1683 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 -5.0474 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2162 2.5497 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 1.3269 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -3.9921 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -2.4767 -2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3666 -3.9778 -2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 3.3426 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 2.1453 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 2.1687 -2.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4621 -1.0307 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 -1.0241 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 2.7120 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4804 -3.8755 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 -5.2834 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -3.6706 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 0.8122 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 0.7196 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2277 -0.4551 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0782 2.7080 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4258 0.1333 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 1.7883 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 21 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 18 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 M END > 70270768 > 0.8 > 2 27 105 207 140 121 40 161 221 204 139 239 99 229 198 195 175 86 218 55 165 111 228 245 136 227 232 12 50 81 133 191 102 208 112 194 144 84 212 24 141 143 202 85 146 182 162 178 110 166 147 97 93 48 180 217 190 13 94 185 235 80 172 155 145 237 130 106 192 153 197 135 52 124 244 53 223 151 103 15 114 179 152 163 216 170 37 220 116 158 95 134 173 96 69 181 58 88 238 157 74 241 28 76 46 183 169 25 189 222 78 249 184 118 230 203 68 51 57 42 138 34 196 131 66 132 30 91 167 65 226 31 100 87 233 26 79 201 41 164 215 168 62 160 187 59 119 77 54 32 225 38 83 92 156 117 23 247 101 150 128 20 49 200 177 39 36 224 72 171 250 159 193 205 98 3 89 142 19 107 242 188 109 45 44 219 33 104 6 108 10 234 14 149 120 246 113 148 35 22 16 236 243 115 214 123 63 137 47 125 56 82 61 1 90 126 73 4 154 213 206 21 70 211 75 176 29 17 11 43 231 186 174 209 64 67 7 210 199 8 18 71 122 127 248 240 9 60 5 129 > 21 1 -0.36 10 0.08 13 -0.15 14 0.03 15 -0.15 16 -0.15 19 -0.18 2 -0.36 20 -0.14 21 0.71 3 -0.65 34 0.15 35 0.15 36 0.15 4 -0.57 43 0.15 44 0.15 45 0.5 5 0.28 6 0.28 9 0.08 > 8 > 8 1 1 acceptor 1 17 hydrophobe 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 21 anion 6 9 10 13 14 15 16 rings > 21 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 04303F3000000002 > 60.3501 > 40.653 > 10411042 1 17473544651218790411 107951 10 18339932618447309958 11488393 25 18191594051294717227 12553582 1 17405720172969057911 12788726 201 17907843352003386650 13257819 37 18263102035484205326 13540713 4 17824547371051773309 138480 1 17906171746394332258 13911987 19 18410007758513478173 14508225 48 17476067403096023188 14790565 3 18339646745096968657 15042514 8 17832997413298663506 15463212 79 18265600151741127796 15502722 9 18266741281886682621 15664445 248 17411356325012000439 15927050 60 18413110584595583958 167882 2 18264204712613771054 17539 30 17766834301207635654 1813 80 17338153005883117959 18785283 64 18263362495091243946 18915476 22 18338249154496776843 19427546 20 17832996314530996628 20602899 9 18059863886626790816 20645477 56 18336267963198104600 20693207 138 17753345175495124167 21524375 3 18333733550061715457 23114952 82 17974559209310678557 23366157 5 18045792177837381009 23558518 356 17612868614624458040 23559900 14 17975406924148420107 23598288 3 17681291171427441472 3298306 158 18409172073983568614 3759504 43 18336265750978061120 458136 41 18412263900622793945 46194498 28 17757805876810269549 474229 33 18336267941991773905 532947 4 18268154158813512694 5385378 56 18338805502711301001 53917941 68 18196071442889540692 559249 180 18335697274361741464 59755656 520 18411981403412354916 621550 34 18334582296303947069 6669772 16 18342181046727505014 81228 2 17619332647583194587 > 408.69 9.12 5.61 1.13 2.74 7.89 -0.39 -10.77 -0.18 -6.3 -0.82 0.83 0.37 -0.09 > 823.682 > 242.2 > 2 5 10 $$$$