21222030 -OEChem-04232413153D 68 72 0 1 0 0 0 0 0999 V2000 -1.0530 2.7782 1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5089 1.4133 -1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 1.7119 0.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 0.1089 0.4174 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 1.6244 0.3328 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8362 -2.3908 1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7418 2.8835 -1.8651 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 0.8213 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 -0.1297 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 1.9442 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 0.6465 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 2.6648 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7783 1.8731 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 0.8605 0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6256 0.0692 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4648 -0.6169 1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 -0.2755 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4795 -0.7106 0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 -1.1367 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -1.3033 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 0.6580 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8034 -0.9143 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 1.8495 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -2.4644 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0765 2.6936 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 0.4421 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1949 -1.2857 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 -0.3316 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9774 -3.1288 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7171 4.0750 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0498 1.9647 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 -3.0155 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -4.3216 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8806 -4.2081 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1176 -4.8494 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 1.3005 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.8702 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 -0.6877 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 2.6630 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 1.5275 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -0.0745 -1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 1.1262 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 3.4188 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 3.1870 -0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 0.4740 -0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -0.7091 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -0.7612 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 0.1213 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 -1.7569 2.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 2.0327 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 1.2632 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4954 -1.5152 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6958 0.8853 -2.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 -0.5882 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2429 -0.4853 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8005 -2.6306 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5985 4.7248 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2995 4.0105 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 4.5742 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6367 1.8572 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 0.9556 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9979 2.5074 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -2.5293 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1544 -4.8216 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9750 1.9796 -2.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 3.3466 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -4.6378 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2507 -5.7748 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 23 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 5 50 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 6 56 1 0 0 0 0 7 25 1 0 0 0 0 7 65 1 0 0 0 0 7 66 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 21 2 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 28 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 24 29 1 0 0 0 0 24 32 2 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 33 2 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 21222030 > 1.2 > 1 161 125 226 89 63 38 285 267 11 59 167 117 103 207 141 160 206 126 209 46 298 228 220 266 271 185 256 282 202 296 143 192 254 257 234 305 245 279 76 181 171 127 208 159 253 311 163 284 49 116 18 300 270 280 188 179 169 189 170 246 130 164 17 26 272 146 252 244 216 31 90 259 176 313 134 309 212 53 262 80 72 156 182 232 135 178 200 286 151 78 186 104 111 295 120 214 255 193 36 149 16 95 215 97 129 274 235 299 86 60 48 198 8 177 108 121 93 83 288 191 227 180 287 218 283 203 144 229 66 221 205 184 294 10 224 154 289 243 261 150 263 77 40 99 32 65 225 45 281 210 132 71 241 75 238 213 223 20 240 153 109 290 55 291 114 92 306 15 124 148 68 128 58 61 54 310 29 101 118 39 162 57 199 21 194 304 123 278 268 82 201 264 175 67 307 293 51 302 81 85 248 312 73 28 276 277 195 237 190 6 62 119 24 42 34 35 168 22 91 250 308 138 139 13 239 258 9 187 88 96 260 56 136 231 69 142 4 131 115 303 43 113 137 230 98 301 74 94 174 269 84 233 105 47 37 44 183 173 217 247 196 236 197 19 219 102 249 251 3 79 27 33 107 110 133 242 166 30 41 211 157 158 172 204 265 165 314 25 23 275 2 140 87 52 145 64 12 222 122 100 152 297 155 106 147 292 112 70 5 7 273 14 50 > 44 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.36 15 -0.15 16 -0.3 17 0.18 19 -0.15 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 0.57 25 0.33 26 -0.15 27 -0.3 28 -0.15 29 -0.15 3 -0.66 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 0.05 46 0.15 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.27 6 0.03 63 0.15 64 0.15 65 0.36 66 0.36 67 0.15 68 0.15 7 -0.99 8 0.26 > 9.2 > 14 1 1 acceptor 1 2 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 1 7 cation 1 7 donor 3 25 30 31 hydrophobe 5 4 15 16 18 19 rings 5 6 20 24 27 29 rings 6 15 18 21 22 26 28 rings 6 24 29 32 33 34 35 rings 6 3 8 9 10 11 12 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0143D28E00000001 > 68.5016 > 71.23 > 10050765 1 18339641273620369904 10290309 65 18270691856893482367 10391435 84 18271800229945138144 10483366 6 18340186580565272335 10622 236 18042106723111621322 10940486 97 18334580152398244876 11200772 48 18271517620548461341 11524674 6 18201434753736322463 117089 54 17684663407713472675 11763389 116 18272093764241210199 11796584 16 18411139109128697920 11828422 8 16087528902759274613 11963148 33 18411139113846561454 11991303 11 18261665996152416461 12422481 6 16845023441000823206 12522641 33 18265891368595190253 12643181 29 18411132503468750010 13540713 4 18128241475461140472 13690498 29 18261958543417736956 13782708 43 17418102014423393694 14068700 675 18270687588175018490 14117953 113 18201442518995690735 15001296 14 18051125093275482010 15183329 4 17385720283960950600 15230672 131 18335701577518655874 15351334 14 14057267663054572339 15361156 5 18116443715562604779 15439362 3 17906170647389437981 15444296 121 18410858737247036860 1577012 14 17676491636533495138 20511986 3 17894907404576591480 20771845 165 17973167227473694381 208703 8 18196650920178362346 21987440 362 17682956596816278789 23516275 137 17898871049289283714 23559900 14 18412537734853399992 23569943 247 13900528918674459452 23576562 1 18114186375257634180 3383291 50 18272083882053373947 397830 11 18059285591699531824 4017518 198 18270398278566614862 44062 13 18409163342030037361 4409770 3 18411418419552583247 44802255 64 17458623359744069317 484985 159 18272379676324468721 49967989 163 18341061752496012356 5080951 261 18044066082189570108 5085150 59 18271517624601179247 513202 73 18262522623565112755 5265222 85 18261401078390870664 58902169 19 17749115474585633900 6691757 9 18272094842325006729 > 683.64 19.69 5.45 1.57 36.5 4.23 0.15 -0.33 3.96 -13.99 1.54 0.5 0.01 0.2 > 1486.414 > 373 > 2 5 10 $$$$