69312811 -OEChem-03282411523D 51 54 0 1 0 0 0 0 0999 V2000 4.0669 1.1268 -0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 -0.5984 1.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 1.6701 1.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -1.6902 -0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -2.9242 0.5407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4352 -1.6534 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7803 -2.8173 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7158 0.5285 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 0.6235 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7821 -3.5311 1.9618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 -0.5478 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0194 1.7980 2.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 -2.9085 -1.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8089 -2.6288 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 1.8123 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 2.2534 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 -0.4916 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6496 1.8400 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 0.6866 -1.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 -2.8115 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 -2.5317 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 1.4697 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 3.4594 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4219 -2.6231 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 1.8920 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6597 3.8815 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 3.0978 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 1.6179 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1392 -3.6778 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -2.8373 2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -4.4611 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -3.7626 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 2.2819 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 0.8744 2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 2.5575 2.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 -3.0539 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6215 -2.5335 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2914 2.7339 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5869 -1.3806 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 2.7566 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8682 0.6998 -2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 -2.8811 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -2.3785 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2685 0.5306 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 4.0827 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.5444 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 4.8212 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4221 3.4854 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 0.8840 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 2.5627 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 1.6904 -2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 8 2 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 6 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 20 1 0 0 0 0 13 36 1 0 0 0 0 14 21 2 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 69312811 > 0.8 > 1 196 242 74 75 291 64 274 166 249 211 252 263 185 222 230 29 226 83 213 71 123 233 214 17 192 57 121 280 12 246 162 257 235 143 256 225 269 290 136 76 179 42 239 283 286 80 43 5 188 127 131 137 134 200 52 221 39 281 272 120 240 190 44 181 140 138 157 193 247 270 250 96 110 126 161 68 248 84 105 236 203 37 215 163 55 275 85 165 173 115 47 276 259 187 67 175 132 209 26 144 258 147 244 21 208 102 231 91 79 108 13 261 156 189 158 69 16 51 195 204 289 146 172 234 90 176 78 268 97 287 135 297 180 278 183 160 184 170 107 253 151 119 232 112 53 14 100 11 93 298 48 129 265 285 114 220 58 171 277 273 128 245 28 61 299 279 86 262 63 101 25 82 153 182 30 237 198 295 99 227 207 293 6 36 218 122 142 141 4 169 264 217 212 224 148 41 145 60 292 87 103 159 197 40 282 149 216 72 251 59 45 243 174 19 70 206 35 32 223 15 89 152 288 18 10 219 98 3 49 116 266 284 255 22 254 23 111 62 210 199 168 150 296 154 104 178 54 177 81 201 8 2 194 167 66 88 294 241 155 228 267 133 20 46 73 117 38 238 94 31 260 56 109 113 33 191 92 139 118 106 65 34 205 50 130 77 164 125 124 24 27 186 202 95 229 271 9 7 > 40 1 -0.36 11 0.31 12 0.51 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.28 3 -0.87 33 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.29 6 0.48 7 -0.14 8 0.41 > 6 > 9 1 1 acceptor 1 10 hydrophobe 1 3 donor 3 2 3 8 cation 3 2 4 6 cation 6 16 22 23 25 26 27 rings 6 2 4 6 8 9 11 rings 6 7 13 14 20 21 24 rings 6 9 11 15 17 18 19 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 9 > 0421A12B00000001 > 99.2791 > 45.843 > 10675989 125 18192430762443174644 107951 10 17751073828341387083 10871710 139 17618802257528917554 11370993 70 18193268813493717764 11513181 2 17556875632792303334 12156800 1 13826145010859804468 12160290 23 17403721741871055523 12166972 35 17898290489659023022 13122387 1 17184765589068584756 14114207 22 18042382700508521906 14725015 67 17762332918258410178 14840074 17 17118061525552409585 14931854 50 18342181067901466460 14955137 171 17699583454864235793 15210252 30 18047470023991464902 15463212 79 17541367381833279072 19026451 147 18269547256524407511 20642791 239 18120937205506827833 20764821 26 17974003951638299236 21857420 4 16891122381097325333 21860390 5 18341604876606296870 22907989 373 17613434862959080397 23419403 2 18043843955587875459 238 59 18269549597297076623 26353 1 17981316790494425917 27425 322 16588306145652535757 3298306 158 18339640169332967063 3380486 77 18044641015165473850 35225 105 17765723807517029588 4280585 95 18124308307941798358 463206 1 18342176626683865504 5085150 59 18270671091427336184 > 555.41 8.1 5.62 1.76 4.22 0.27 0.22 -2.95 -5.43 -4.89 0.31 0.12 0.28 0.12 > 1216.441 > 299.5 > 2 5 10 $$$$