3237838 -OEChem-05082410143D 59 62 0 0 0 0 0 0 0999 V2000 -3.0960 -1.1974 0.5405 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1616 2.0584 -0.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0448 -2.5627 -0.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0919 1.9866 0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2753 0.4377 0.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 1.2993 -0.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 0.0814 0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7289 -0.9509 0.5747 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 0.2138 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0998 -0.1418 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1671 0.3830 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 0.0328 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 1.2580 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9193 -1.2311 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -1.1178 2.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2998 1.1547 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 2.0895 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8963 -1.3758 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -2.4452 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 0.8912 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 1.0098 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5754 -0.2555 -1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5926 0.3030 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -0.0920 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -0.1984 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 0.8919 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 -1.4258 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9434 0.9485 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3335 0.8680 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1700 -1.5064 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9467 -0.3596 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 -2.8790 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5068 1.8320 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 -0.6296 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8032 1.0970 2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -2.0442 2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -1.3803 2.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 -0.7109 3.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -0.7720 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0793 2.1461 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 3.0356 -1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 2.3461 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5437 1.5625 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 -2.3540 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3974 -2.6024 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 -3.3495 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -2.3640 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8057 1.8822 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3362 -0.3681 -2.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 1.8845 -0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4845 1.9141 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6542 -2.4599 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0201 -0.4940 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -3.7704 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5013 -3.0973 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 -2.0608 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8973 1.1796 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9517 2.8205 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8052 1.4992 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 24 1 0 0 0 0 2 20 2 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 13 2 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 39 1 0 0 0 0 8 23 2 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 3237838 > 1 > 10 293 91 213 237 65 123 230 115 217 271 282 199 96 240 110 77 291 196 151 259 75 218 276 81 219 64 272 86 277 247 301 167 94 215 98 242 274 28 238 130 296 95 133 246 170 222 265 103 221 279 225 295 135 73 111 268 298 114 59 200 163 287 108 124 204 26 198 87 47 84 161 88 195 93 140 267 180 56 284 232 57 41 100 162 211 185 51 286 179 183 233 192 300 281 142 208 152 216 30 252 234 2 224 290 89 303 138 302 157 33 156 245 214 48 283 190 289 297 172 193 90 132 263 22 46 127 255 105 72 212 273 275 139 113 188 175 40 223 220 266 186 18 202 249 160 164 31 82 176 174 231 203 118 262 178 251 146 85 1 143 69 168 145 256 205 99 285 83 43 235 34 264 125 254 243 206 229 241 39 126 97 171 236 24 189 257 226 177 35 50 15 119 227 45 269 169 258 9 131 122 44 70 129 79 13 173 280 239 207 253 201 12 52 147 154 37 67 153 53 92 210 121 120 181 209 261 78 260 155 36 150 19 149 182 66 194 8 292 148 299 17 158 144 74 278 288 117 244 58 184 137 166 49 80 68 32 270 248 128 71 23 136 250 27 61 197 102 29 76 141 159 4 191 109 16 134 6 187 112 25 228 104 116 14 5 165 11 38 101 20 60 7 55 62 294 3 106 42 63 107 54 21 > 42 1 -0.02 10 -0.33 11 0.06 12 -0.14 13 0.11 14 -0.14 15 0.18 16 -0.15 17 0.18 18 -0.15 19 0.14 2 -0.57 20 0.72 21 -0.15 22 -0.15 23 0.2 24 0.09 25 0.05 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.28 39 0.37 4 -0.36 40 0.15 44 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.71 7 -0.49 8 -0.41 9 0.4 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 5 1 8 23 24 26 rings 5 5 6 10 11 13 rings 6 12 14 16 18 21 22 rings 6 25 27 28 29 30 31 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003167CE0000000A > 101.9815 > 50.75 > 10 15 14979955900172284914 10299344 5 18333730221329776473 10883706 142 10953459644272068868 11115154 58 18260553316324624728 11181472 205 18059585633044779656 11331351 85 18408041792836148885 11409948 35 17631175186694571006 11524674 6 16487253300614327103 11719270 70 17632579349116660174 12089408 11 18259982674073324081 12144603 126 18260270737192821637 12592606 108 18409729586524009423 12664476 115 14201396097690316511 13782708 43 17489299824284981710 13885169 127 18343865502720089169 14118638 360 16226318231649436852 14251764 18 18113334215243784553 14294032 229 18265054635498668385 15131766 46 16340862222675813864 15183329 4 17385432237657715025 15301273 46 17846779611480278272 15352257 5 18131632292333472054 15461852 350 17274813684840083325 15510794 2 17988923380177576498 1577012 14 18113892767029395267 15980000 95 17676207974422640797 18365409 1 17604439616878841186 20105231 36 17968104109297653995 21267235 1 18261114084133323289 21360443 126 17167868590968825682 21781055 127 17916878915569920825 21792965 169 18189057650469892871 22224240 67 11455891360328766964 23516275 137 18265912279810695651 23559900 14 17458625687173576184 23576562 1 17096662082896233182 24893992 56 10231745691297029173 249057 3 17313388962682094565 3004659 81 18187361051575880001 335352 9 18407754842682742989 3418910 222 12685093648876838535 4017518 198 17989491826635038214 4073 2 17968940923587708043 4112364 45 14418149430323380622 439807 62 18340770348035194678 4625314 4 18130505322604953192 5028188 123 18343021137940260884 58083652 198 15410894093458274682 6081469 158 16845855676354904392 6201320 215 15697452010199128963 9831232 110 17988651791851903430 > 635.72 31.59 2.29 1.3 8.77 0.89 0.14 0.06 -6.05 2.02 -0.71 -2.11 0.37 -1.66 > 1387.108 > 347 > 2 5 10 $$$$