67775723 -OEChem-04252416363D 87 92 0 1 0 0 0 0 0999 V2000 -0.9230 2.7725 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 2.3515 1.2483 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 3.8131 1.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 -2.5616 -2.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 3.0346 -0.7143 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 1.7781 -0.1776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -2.3017 0.8538 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -1.5216 2.6166 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9643 -0.3538 0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0273 2.5218 -0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4984 0.7069 0.6806 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6890 -1.4965 1.1447 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 2.0031 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 0.8203 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7851 2.3138 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 0.8093 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2225 1.7162 -2.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7955 0.5365 2.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 2.4898 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 0.7813 -2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 3.0015 -2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7362 -0.9727 2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2731 3.3657 -0.9535 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0012 3.5633 0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4682 3.9400 0.4939 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0360 3.0547 -0.6209 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4445 -1.5859 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0899 -2.7279 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 -2.2282 1.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0519 1.6058 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 0.5736 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -3.4844 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1826 0.2777 0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 -2.4889 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 -3.7343 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -4.5388 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5989 -3.2462 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4641 -0.1648 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 -3.7426 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 -5.0357 -2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 -5.8349 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2199 1.9773 0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -1.7879 -2.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 0.1969 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4481 2.9835 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7609 2.6806 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0108 -0.0743 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5147 1.0156 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 1.2071 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 3.4100 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 1.0490 2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 0.9168 2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 1.4670 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 2.4384 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2934 1.1821 -1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 0.6257 -3.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1774 -0.2185 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 3.5752 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7458 3.6540 -3.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0246 2.7677 -3.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8299 -1.1521 3.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5853 -1.4740 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 4.3445 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 4.3356 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5539 4.9865 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 3.5875 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 2.4991 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1517 -2.4832 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 4.3599 2.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 0.4197 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 -3.8383 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -2.1129 2.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -3.4403 1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3294 -4.3611 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 -3.4695 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 -5.6946 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -4.2015 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 -5.6107 -3.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -6.4424 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -5.6085 0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 -6.4521 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0714 2.6477 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9188 -2.1493 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6293 -1.7941 1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -0.8726 -3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 -1.5143 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9019 -2.3414 -3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 26 1 0 0 0 0 2 24 1 0 0 0 0 2 67 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 39 1 0 0 0 0 4 43 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 50 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 68 1 0 0 0 0 8 27 2 0 0 0 0 8 29 1 0 0 0 0 9 31 2 0 0 0 0 9 33 1 0 0 0 0 10 30 2 0 0 0 0 10 42 1 0 0 0 0 11 38 1 0 0 0 0 11 42 2 0 0 0 0 12 38 1 0 0 0 0 12 83 1 0 0 0 0 12 84 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 23 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 27 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 31 70 1 0 0 0 0 32 35 2 0 0 0 0 32 71 1 0 0 0 0 33 38 2 0 0 0 0 34 37 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 1 0 0 0 0 37 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 43 85 1 0 0 0 0 43 86 1 0 0 0 0 43 87 1 0 0 0 0 M END > 67775723 > 1.4 > 15 243 246 157 223 273 209 285 263 56 13 84 247 82 219 21 216 175 238 5 80 147 267 212 282 266 150 40 200 166 54 90 146 148 29 228 241 131 81 132 254 231 281 189 196 261 284 113 191 179 208 44 227 275 88 68 103 152 48 220 268 237 114 236 269 57 248 201 178 33 239 218 12 190 171 259 226 1 240 4 85 106 197 180 53 55 117 194 224 230 277 204 122 260 20 6 100 177 211 130 203 232 258 195 242 278 272 270 92 102 62 279 109 2 283 72 225 155 99 167 149 74 145 47 17 50 138 46 37 39 154 174 123 28 163 120 78 253 10 144 45 96 134 95 168 110 173 186 129 169 233 71 104 140 139 192 249 105 229 142 222 51 133 64 235 93 41 214 221 77 107 98 23 11 27 198 193 18 127 75 143 42 124 206 63 3 111 215 262 32 162 38 86 181 158 165 34 7 252 137 184 276 76 60 160 36 61 67 14 112 87 256 280 118 199 73 141 126 251 31 156 19 125 210 217 250 121 257 116 244 164 188 101 69 271 153 115 9 151 26 94 264 207 245 159 172 58 265 202 135 91 136 52 255 43 16 8 161 205 83 185 213 97 128 176 170 274 35 187 119 108 22 25 89 70 49 66 79 182 234 24 65 30 183 59 > 45 1 -0.56 10 -0.57 11 -0.62 12 -0.9 13 0.21 19 0.27 2 -0.68 22 0.18 23 0.28 24 0.28 25 0.28 26 0.54 27 0.01 28 -0.15 29 0.23 3 -0.68 30 0.11 31 0.04 32 -0.15 33 0.23 34 -0.15 35 -0.14 36 0.14 37 -0.15 38 0.41 39 0.28 4 -0.56 42 0.47 43 0.28 5 -0.84 50 0.36 6 0.05 67 0.4 68 0.27 69 0.4 7 0.03 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.57 82 0.15 83 0.4 84 0.4 9 -0.57 > 12.8 > 23 1 1 acceptor 1 12 cation 1 12 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 3 10 11 42 cation 3 17 20 21 hydrophobe 3 36 40 41 hydrophobe 3 6 10 30 cation 3 6 9 31 cation 3 7 8 27 cation 4 13 14 15 16 rings 5 1 23 24 25 26 rings 5 6 9 30 31 33 rings 5 7 8 27 28 29 rings 6 10 11 30 33 38 42 rings 6 28 29 32 34 35 37 rings > 43 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 040A2CEB0000000F > 125.2888 > 117.45 > 10815517 723 18191562217820279338 11285246 1 17689723381618991117 11399939 17 17049382743246723129 11513181 2 18341610374449389038 12156800 1 17488732514654944879 12202916 173 16028117813442763166 12788726 201 17832149694587038246 13165054 235 18188758462504721437 140371 6 17977666412264944217 14114206 34 17179710537152382436 14395042 24 18120637275167267355 14395042 70 17769409074541485347 150020 26 17337579056033167691 15264996 19 17900841640503627855 15297060 5 18060410318331567146 15351339 4 17182755101650183603 15444296 7 18334007286382616962 15781502 461 18040707057683444653 15968369 153 17762904668177775963 161222 619 18189918473352981163 19301679 30 17968949574491293929 19311894 1 18197219354524705798 19319366 153 17968374653909260362 20764821 26 17902500825030176264 21133410 62 18041830844350514591 21792938 131 18125739905986844294 3388396 114 16825867976659122588 394071 54 18122065304542655441 42626532 9 17687209507887825619 44426695 316 17915757546289463435 463206 1 18266165309128326360 50150288 127 17035622771931353292 6287921 2 18051978008812080560 6700243 42 17410789364118787590 > 821.59 11.67 7.8 2.66 5.51 6.7 -0.78 -8.52 1.9 2.5 -2.89 -2.78 1.32 -3.88 > 1776.918 > 449.2 > 2 5 10 $$$$