3896043 -OEChem-04232410463D 44 44 0 1 0 0 0 0 0999 V2000 -1.0162 0.6528 1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 0.3290 -1.7024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 2.5172 0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 1.4127 0.9895 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8174 -0.7952 -0.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 -0.0312 0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 3.2002 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 0.4335 0.0716 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8428 1.0958 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 2.4643 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 2.2738 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -1.2461 0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7791 -2.6552 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 0.1203 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -3.7474 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -0.2443 -0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -5.1175 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 -3.8346 1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 0.9078 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3434 2.2641 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -0.4846 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8514 1.1987 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.5180 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 3.2116 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 2.7883 -1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 1.7691 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 3.2207 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 1.9955 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 -1.2190 1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -2.9329 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -2.6379 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -3.4820 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -1.1280 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0283 -5.0768 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -5.8683 -0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -5.4560 -0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -3.9892 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 -2.9309 2.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 -4.6712 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -0.5445 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 0.9874 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5992 0.5385 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 2.9708 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 4.1595 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 28 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 16 1 0 0 0 0 6 19 1 0 0 0 0 6 40 1 0 0 0 0 7 20 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 M END > 3896043 > 1 > 1 128 60 179 20 186 82 155 247 234 173 245 240 153 221 6 130 79 36 76 131 98 16 250 261 80 258 124 224 160 86 65 256 132 238 70 119 87 212 220 148 175 112 34 108 54 57 53 244 166 21 218 167 90 30 59 92 190 255 8 229 17 208 176 3 189 40 145 101 93 213 214 122 177 251 84 94 239 121 217 64 45 164 192 242 12 37 81 243 2 146 235 104 78 237 95 204 161 24 117 180 46 135 105 265 147 123 129 181 52 103 206 263 228 187 254 151 114 203 253 209 22 29 211 172 193 227 7 125 219 195 163 44 202 25 246 33 150 262 23 185 183 97 83 67 170 13 127 210 252 47 231 232 171 96 140 241 100 168 42 205 225 77 188 196 35 156 62 178 109 198 58 144 110 74 141 143 133 50 169 134 139 226 28 194 116 49 126 115 201 18 66 162 10 5 233 174 88 215 149 120 216 43 61 264 259 91 63 118 197 85 200 19 136 71 113 257 184 223 41 230 111 107 222 11 138 142 73 154 56 26 14 89 152 182 39 102 199 32 191 157 27 9 159 236 4 72 106 158 137 69 99 75 68 260 31 249 51 207 15 248 38 55 48 165 > 19 1 -0.57 11 0.27 12 0.36 14 0.57 16 0.57 19 0.36 2 -0.57 20 0.57 28 0.36 3 -0.57 33 0.37 4 -0.9 40 0.37 43 0.37 44 0.37 5 -0.73 6 -0.73 7 -0.8 8 0.33 > 10 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 1 7 donor 3 15 17 18 hydrophobe 5 4 8 9 10 11 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 003B72EB00000001 > 33.2696 > 50.747 > 10670039 82 17183349955175328020 11833330 49 17688308305980641931 12730499 353 18337399227967018665 12788726 201 17831000687440080378 13134695 92 17689430482272054807 13955234 65 18193845834392581459 14178000 15 17619626882591262671 14178000 22 18337383941634807332 14466204 15 18121491359356969944 1813 80 17049924789947404407 19765921 60 18202275905553273417 19784866 34 18342175544647720545 20671657 53 17405145128271654095 21041028 32 17114110962940108777 21304303 282 17836886282878131518 21524375 3 18408041827153142754 2255824 54 18126002663644109327 23558518 356 18118683460073340662 3091708 16 9191845181669311002 3187 122 16971927062554181424 474 4 18342174423497667425 59025328 239 16612458813080436087 621550 34 18335152951497022465 633830 44 18130795520528509924 6443956 14 17832146017931885518 7364860 26 18049725122466932791 7808743 9 18119534494895357644 81228 2 17832446549362133354 84936 182 18268991990314775953 90316 7 17545895183511516050 9981440 41 18410003338875462809 > 374.06 6.73 5.84 1.25 7.72 4.65 0.06 -7.09 -0.43 -8.18 0.51 0.36 0.2 0.49 > 740.853 > 222.7 > 2 5 10 $$$$