3241379 -OEChem-05092401483D 48 51 0 0 0 0 0 0 0999 V2000 -2.0808 2.7846 -0.7598 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 1.4563 -0.8283 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 0.5425 1.6879 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 -3.0816 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5774 3.9480 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 2.8444 -2.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 -1.7967 1.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2134 1.5119 -0.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2269 0.1210 -0.7606 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7179 -0.9246 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8523 0.3335 0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 -0.6082 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5993 1.2065 0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 0.2745 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8703 -1.9604 0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 2.3145 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 2.5134 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 1.3342 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 1.9407 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 -4.1564 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 0.6682 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 -5.3187 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0248 -0.3241 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4789 -0.4524 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2845 -0.8524 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2221 -1.1340 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9992 -1.5222 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4767 -1.6624 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7168 -1.3690 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 0.9267 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1107 0.0788 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 -1.5159 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 -0.0752 -1.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 2.1350 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7715 0.7083 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -0.2705 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 0.5274 -2.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 3.0368 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 1.9900 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4461 -4.4663 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 -3.8217 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 -5.0184 -1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0984 -5.6529 -0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -6.1598 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 -0.7468 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 -1.2493 -2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9762 -1.9385 0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0470 -2.1866 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 7 15 2 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 21 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 3241379 > 0.8 > 1 220 91 119 93 123 214 96 299 97 185 177 127 261 242 94 216 247 147 192 130 115 152 189 253 280 88 274 168 307 272 138 175 172 277 66 50 157 120 232 207 252 286 69 81 160 159 118 121 288 304 132 111 68 182 23 21 153 236 141 231 129 281 226 287 256 206 217 296 57 243 209 165 154 125 183 137 87 237 297 49 163 259 92 107 179 273 103 74 173 308 110 197 134 285 117 71 251 105 164 305 144 95 17 269 150 186 248 16 101 116 208 70 72 271 22 85 222 215 303 73 63 239 278 45 100 58 76 184 301 24 244 86 290 46 195 80 11 136 188 211 133 77 145 224 284 174 43 9 106 205 294 143 191 114 218 155 193 257 245 31 18 61 79 275 263 75 29 221 204 162 82 33 64 270 60 219 161 282 38 109 99 98 238 265 187 264 228 180 65 89 223 293 78 40 298 55 229 213 25 198 166 246 267 42 196 158 241 44 178 194 113 19 128 27 227 250 124 4 84 283 292 90 83 108 230 20 258 203 148 300 12 32 3 302 62 255 139 142 135 8 28 10 169 149 5 201 67 126 140 233 122 39 170 59 167 200 235 112 47 176 254 279 104 41 295 35 56 36 202 199 102 131 234 210 15 26 6 171 146 37 181 51 156 266 262 306 190 225 249 212 34 240 48 13 52 268 14 260 276 30 289 54 291 53 2 7 151 > 31 1 1.5 10 0.06 13 0.36 14 0.36 15 0.66 16 -0.02 17 -0.15 18 0.04 19 -0.15 2 -0.08 20 0.28 21 0.38 23 0.04 24 0.23 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.08 38 0.15 39 0.15 4 -0.43 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 -0.57 > 7.2 > 8 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 acceptor 5 2 16 17 18 19 rings 5 3 9 21 23 24 rings 6 23 24 25 26 27 28 rings 6 8 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 003175A300000001 > 40.9976 > 40.687 > 10042902 136 18337110180171394958 10290309 65 18122067494596570751 10928967 22 18187640366474574883 11049842 53 16819926739825215792 11135609 99 18191296080409757242 11315621 246 18260831471306524276 11477941 20 16950568757664764764 12422481 6 15698006185002133108 12596602 18 14836395947719108510 12655364 131 14475839559364388068 13402501 40 18272934894841190039 1361 87 18341894108304337398 14114206 34 16805868698074558067 14117953 113 18408316693061272407 14211702 104 18197500624213807126 14251740 79 18040719151424743187 14251751 18 18408887343495188610 14251757 5 18408887317192940331 14444916 359 18267310820583933561 14461889 52 18271232877824214602 14950920 106 15123212390577376382 15064981 113 17029345316730383084 15183329 4 16298107580011772986 15320291 9 17187561084176901286 15361156 5 18273210911109945356 15484559 13 12911898467996703252 15510800 12 18342449395930873727 17138139 8 18040709303719322770 17492 89 17979354493236768235 17627616 140 18120653535111739586 17780758 139 17346597435145926281 19611394 137 18272641360719640160 20775530 9 18044370758901776659 21196832 93 18342185483971995118 21307412 95 18337380626532296919 21401589 2 9583525338914795949 21623969 137 17489585628852094230 22440779 20 16123365448109763108 23379529 103 18338518654571850714 23559900 14 18337100258887553833 25122255 55 18342179947241945218 3383291 50 18413388744490258955 4073 2 18057883551012567184 437795 96 18273219681497019686 44062 13 18337110171909144851 4435113 14 17916885533956788326 445580 160 18341336596254474230 484985 159 18410008819759776685 508706 21 18413386531711663615 5326457 24 17604988122872472562 56633871 153 18196097862009091803 57307002 85 18341626879961234750 6371380 46 18270959051725991017 8863177 126 18342455967694527570 9862886 166 18408885118791767640 999808 66 17560521678243580790 > 554.34 15.36 4.96 1.65 22.03 4.98 0.1 11.87 0.66 -8.23 0.31 0.36 -0.44 1.8 > 1155.925 > 315.5 > 2 5 10 $$$$