6433154 -OEChem-10171908103D 52 53 0 1 0 0 0 0 0999 V2000 -0.3059 -0.6648 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 -0.1219 -1.9878 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5323 2.6621 -0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 0.3722 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9473 -0.0499 -0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6619 -0.7170 0.0253 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7310 -0.0245 2.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 1.7164 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1783 -0.8192 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 -0.4651 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 -0.3513 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 -0.4467 -0.8583 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6060 -1.2865 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 1.1091 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 1.0246 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.7011 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 0.3900 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.5003 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 -2.0929 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 0.5959 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2992 0.4986 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2906 -0.3680 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4946 -0.4490 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4856 -1.3113 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 0.6283 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 -1.7312 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5558 0.6298 2.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 -1.0582 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 0.0620 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2347 2.4681 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6433 1.7067 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 2.0583 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 -1.8998 -0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9164 -1.0956 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1259 -1.1515 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3124 -1.0868 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3078 -2.3378 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 1.3883 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2662 1.3222 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8958 1.7577 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 1.1412 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 1.6249 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 -2.4458 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 -2.7693 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2695 -2.1658 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0075 1.5836 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0592 -0.1232 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3955 1.1939 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -1.0548 1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5943 0.2283 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3690 -1.3288 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4422 -2.0109 0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 33 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 M END > 6433154 > 0.8 > 1 276 164 132 162 251 237 277 101 269 235 126 272 116 193 128 105 220 186 121 66 146 245 167 191 289 202 286 25 152 107 158 168 216 271 36 300 113 240 253 176 161 194 155 278 221 88 106 268 62 233 243 200 310 234 199 312 306 229 56 185 95 242 206 60 215 299 175 241 189 302 288 171 197 154 223 59 250 138 210 301 228 103 282 178 135 222 85 303 57 63 257 212 219 267 124 173 87 211 96 177 207 65 114 39 247 131 98 24 274 281 265 180 285 108 46 86 308 190 227 293 137 104 239 166 120 157 38 311 170 254 142 230 111 275 127 256 148 112 294 156 133 198 14 291 130 160 218 144 151 232 201 280 99 297 77 119 141 91 192 287 214 236 51 209 163 238 67 140 43 205 224 20 100 246 298 208 11 258 110 64 183 290 136 226 18 122 147 266 283 33 249 70 48 313 150 284 40 307 9 145 2 90 35 81 129 305 4 264 41 58 273 28 252 292 80 203 69 73 37 83 78 188 134 314 31 213 8 125 53 123 204 187 260 27 259 94 79 172 61 93 244 261 255 84 55 89 263 75 153 92 102 47 49 143 184 29 296 196 23 270 68 165 231 248 295 5 181 7 52 32 10 44 117 195 149 139 174 42 12 159 262 71 97 182 50 169 309 54 109 15 6 217 45 3 225 26 13 22 30 72 74 21 179 304 19 17 76 16 115 279 34 82 118 > 32 1 -0.43 10 0.72 11 -0.28 12 0.42 13 0.14 14 0.14 15 0.06 16 -0.28 17 -0.12 18 0.49 19 0.14 2 -0.57 20 0.28 21 -0.29 22 -0.15 23 -0.15 24 -0.3 25 0.1 26 0.1 3 -0.57 33 0.15 4 -0.19 48 0.15 49 0.15 5 -0.06 50 0.15 51 0.15 52 0.15 6 -0.1 7 0.09 8 0.09 9 -0.19 > 8 > 6 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 3 11 13 14 hydrophobe 3 4 7 8 hydrophobe 5 12 15 16 17 18 rings > 24 > 3 > 0 > 1 > 0 > 0 > 1 > 5 > 0062298200000001 > 32.1137 > 30.447 > 10 15 16415194611765517002 10968037 39 13190340166882697395 11315181 36 14634875236456530583 12166972 35 18342173401211256529 12236239 1 18202279242642551263 13073987 5 15482405157091755742 13533116 47 18113893832608650139 13914758 101 18335981991627563697 14251764 18 16370721522041964041 14251764 46 16487255469868001798 14617045 38 15791444920243529016 14856354 85 18335148604779271806 14955137 171 18187932807051080068 15301273 46 18334009489268244856 15527383 91 18113898277699269604 15537594 2 11746929915079562937 15849732 13 18060136540078175246 18006028 8 16081084883524626399 18335252 98 10447927296044220485 20281389 69 17131829881033025312 21150785 3 11314027967750224702 21267235 1 18409449189483882788 21792961 116 17531519885718060470 22224240 67 18113614612495024882 23559900 14 14851890300032249413 23569917 315 18272656787430992199 23622692 88 18410575102101573662 246663 6 18259985960172003486 3009799 131 10879992459026189078 335352 9 18335139817302428094 3545911 37 18342173379788731975 4325135 7 15410892959966442737 59755656 215 18187364315972869818 59755656 520 18341323470243899007 > 476.3 20.93 1.64 1.24 10.05 0.47 0.19 -6.13 2.06 0.59 0 -0.75 0.12 -0.46 > 978.752 > 278.6 > 2 5 10 $$$$