44178 -OEChem-10091909263D 36 36 0 0 0 0 0 0 0999 V2000 3.5331 0.8089 -0.0620 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -0.7077 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 -1.5387 0.0686 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1588 0.2388 0.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3573 -0.5170 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8288 0.4393 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 0.2346 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -0.3313 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9584 -0.3066 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -0.3288 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 1.0363 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8367 -1.2473 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 1.6802 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3711 -0.5726 0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5602 1.4444 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0855 -0.8392 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4472 0.5067 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 -1.1684 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 -1.1855 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6849 1.0792 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 1.0939 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 0.8893 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 0.8435 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -0.9615 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 -0.9799 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6624 1.7931 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5586 -2.2963 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7999 2.1207 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4348 1.9059 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0635 2.1182 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -1.6380 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 -0.3251 -0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8503 -0.3485 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8450 2.4912 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7763 -1.5694 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4201 0.8242 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 16 2 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 2 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 M END > 44178 > 0.8 > 1 69 118 200 300 119 283 91 233 70 254 57 21 284 128 6 281 110 45 288 289 171 4 316 180 2 144 252 83 230 60 47 12 199 240 59 155 19 77 65 8 168 49 154 46 50 142 286 41 257 113 33 71 63 196 99 67 178 87 14 98 40 78 309 311 53 145 194 120 156 7 48 29 86 164 260 81 143 93 136 112 188 293 116 190 108 54 292 10 278 304 111 287 245 38 68 44 89 18 122 23 256 204 216 211 97 84 109 209 52 61 285 226 153 280 239 56 253 17 235 207 213 310 219 228 198 259 15 269 187 234 305 266 24 76 237 140 208 72 291 273 162 107 264 13 210 150 105 22 314 181 133 96 236 101 172 158 138 79 25 34 221 114 106 159 139 9 80 268 294 51 205 124 279 26 103 5 222 174 232 247 184 243 217 31 75 11 214 66 135 315 173 123 121 218 303 129 32 146 90 165 302 312 206 157 127 299 85 275 201 191 307 147 100 161 95 20 229 263 215 274 167 177 295 148 250 43 125 16 290 64 160 134 251 223 149 92 276 182 104 296 169 241 227 3 88 30 298 238 249 82 231 175 102 225 212 27 137 271 277 28 170 58 74 306 195 176 62 317 42 272 313 94 163 179 193 35 185 152 37 197 267 130 282 270 55 244 132 126 203 258 183 265 73 117 186 301 141 248 115 255 220 297 261 242 166 308 39 36 151 131 246 189 224 192 202 262 > 20 1 -0.37 10 0.77 11 -0.15 12 -0.15 13 0.3 14 0.3 15 -0.15 16 -0.15 17 -0.15 2 -0.36 26 0.15 27 0.15 3 -0.57 34 0.15 35 0.15 36 0.15 4 -0.66 7 0.28 8 0.23 9 0.08 > 8 > 3 1 2 acceptor 4 1 5 6 8 hydrophobe 6 9 11 12 15 16 17 rings > 17 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000AC9200000001 > 42.2522 > 15.223 > 10066227 49 11458687401867542936 10087517 78 14620805872851543315 10299344 5 17967535670950527326 10968037 39 8574712399644285325 11089746 13 14117794721754666786 11315181 36 18186522129421851157 12091667 2 18131630089083190751 12596602 18 18409730655464431986 13167372 99 18343585127313236448 13288520 33 11097857393924649783 13403585 85 18412263926514150677 13533116 47 17313374584075860034 13668630 136 12179843888026477696 1420 363 15068623785752489004 14251732 16 18408604790144115528 14251764 18 18341612645996010229 14251764 46 16877662366103037049 14528608 73 10663817477276901908 14729087 3 16343703214169903697 14849402 71 18042976552283003788 14933364 13 18411419518494622232 15183329 4 12823298996407328022 15348495 7 18340485685205833010 15461852 350 17917986196978242669 15716309 27 17675925404180671639 17093844 174 17385437722853386381 20281389 69 18272650159984438024 21150785 3 12679456487267940325 21267235 1 18410293580813769270 220451 1 17203608194342645294 22224240 67 18186518821727691499 23035841 295 17167861963132193194 23402539 116 17775278378652111437 23536379 177 18410012126193589256 2767999 5 15554446292730420929 29717793 49 8430320156112969136 300161 21 13830134970842224197 3014965 18 11671796953059855756 4073 2 18114748239048247530 42788 4 18410572894693962252 4325135 7 8358257042419729705 4463277 17 18413670214501712380 57583515 80 11600005457514123437 > 336.98 22.5 1.37 0.77 14.54 0.18 0.01 1.33 5.53 0.08 0.1 -0.42 -0.01 0.18 > 654.372 > 205 > 2 5 10 $$$$