67553373 -OEChem-04262413413D 58 61 0 1 0 0 0 0 0999 V2000 -9.0861 -0.2645 1.1231 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 0.2716 1.1595 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3182 -1.6238 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 -0.2329 -0.2262 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 0.8556 0.9421 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 0.4565 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -0.3796 -0.8549 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 0.8615 0.1615 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2722 2.1515 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -1.6530 -0.2482 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1094 -2.2970 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0451 0.4229 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -0.4317 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 -1.8770 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -1.2683 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -1.1978 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 1.9741 -2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 3.3448 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 -1.0317 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 -0.8332 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 0.2951 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -2.2418 1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -0.4713 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 0.9874 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 1.4421 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 2.3699 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6664 2.6214 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 0.3897 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9227 -1.1929 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4801 -0.3349 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2149 -1.1128 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 1.0663 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 2.3869 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 -2.3928 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 -3.3867 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 -2.1158 1.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0645 -0.8581 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -0.9948 -2.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 1.8057 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 2.8735 -2.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 1.1358 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1604 3.2403 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 4.2697 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 3.4685 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7157 -0.6949 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8311 1.4782 1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -3.3199 2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -1.9810 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -1.7178 2.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4769 0.9734 -1.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7586 0.3750 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 1.0572 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 1.6566 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7511 3.0763 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 3.5583 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6576 0.9981 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7266 -1.8001 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0135 -1.6709 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 20 2 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 21 1 0 0 0 0 5 46 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 12 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 21 23 2 0 0 0 0 21 28 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 M END > 67553373 > 1 > 2 27 235 84 202 169 69 73 37 260 76 274 257 216 231 107 10 237 219 120 244 206 192 218 26 241 249 65 198 264 117 208 254 188 62 61 228 242 250 47 183 142 103 160 205 203 197 172 270 177 199 49 23 179 9 153 106 268 77 48 54 214 52 89 147 196 168 193 170 87 99 130 243 58 114 184 150 83 22 74 253 125 100 44 6 238 92 33 149 258 174 210 133 7 276 252 8 102 131 81 209 72 207 42 273 155 118 68 159 167 227 267 139 98 136 181 178 85 213 211 109 272 263 225 141 135 152 163 134 82 173 126 95 119 277 226 66 59 144 251 137 17 234 12 195 112 34 239 39 21 255 128 146 186 229 220 233 269 101 266 20 67 217 166 14 79 43 215 36 143 94 38 262 201 256 158 111 212 16 176 230 145 247 91 35 246 57 64 190 18 180 41 151 110 88 123 154 53 70 156 138 240 236 171 121 127 75 224 222 3 245 25 185 15 55 223 191 108 113 116 105 97 140 19 232 259 162 161 261 221 164 30 187 132 265 122 200 96 86 157 124 50 4 29 115 56 1 271 275 32 46 51 165 182 5 31 28 194 63 80 90 175 204 13 24 40 60 45 78 148 248 11 129 93 104 189 71 > 37 1 -0.18 10 0.2 11 0.14 12 0.01 13 0.57 14 -0.28 15 0.01 16 -0.29 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 0.14 23 0.23 24 0.44 25 0.44 26 -0.29 27 -0.29 28 -0.15 29 -0.15 3 -0.57 30 0.18 31 -0.15 37 0.37 38 0.15 4 -0.73 45 0.15 46 0.27 5 0.03 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.66 7 -0.57 8 0.48 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 5 7 12 cation 3 9 17 18 hydrophobe 5 5 7 12 21 23 rings 5 6 24 25 26 27 rings 6 10 11 14 15 16 19 rings 6 21 23 28 29 30 31 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 0406C85D00000002 > 54.2221 > 50.853 > 10299344 5 17775287166397941143 10838868 160 17986943232371511000 11101153 10 18411136935253312641 11374522 155 18194400224419484464 11719270 70 14779543482928238346 12516196 113 18334859407646099701 13533116 47 17822850875590586386 13914758 101 12396291548147263327 14114211 68 15051468141033969660 14251764 18 17632577167568217519 14394314 77 18410014313229137849 1454969 45 18201432601868231399 14840074 17 18271800242012284765 14849402 71 18059014003062822969 14856354 85 16415480475950839111 15276724 80 18411976940830213959 15361156 5 17775562079208085751 15721738 202 18131071523801100064 19315092 285 17605820448784487800 19315958 150 17703521995957564943 19377110 9 18336263448838660994 20105231 36 13758359993941705661 21458453 9 18059293270542166731 21521721 280 18342177790709771146 23516275 137 17559700419476773223 23522609 53 17703248272537046009 249057 3 11600002163648740690 2747138 104 18187376436528555513 34797466 226 18060144223674629318 3552219 110 18059586788839323569 4073 2 18342461478080344851 4093350 32 17775571944251897454 4325135 7 18202565085753976302 4340502 62 18113053848854186362 46194498 28 17917717847336984694 4625314 4 18272935990231832903 5104073 3 17969779679435263584 5372103 7 15481531201232756808 > 608.17 23.43 2.76 1.42 20.21 1.43 0.19 0.34 -4.94 -3.93 -0.19 0.13 -0.22 0.21 > 1300.62 > 339.5 > 2 5 10 $$$$