69779 -OEChem-10091912363D 38 40 0 0 0 0 0 0 0999 V2000 -3.5122 0.6706 -0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 0.6707 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -1.1672 0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -1.1679 -0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 0.6760 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 0.6755 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.0218 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 2.0709 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 2.0705 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 2.7681 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -0.0506 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 -0.0510 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 0.0303 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 0.0304 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 0.2576 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 -0.8030 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5274 0.2571 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 -0.8025 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7635 -0.3822 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 -1.4427 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7632 -0.3825 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3809 -1.4421 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1899 -1.2322 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 -1.2321 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.1096 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1185 2.6417 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1187 2.6412 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 3.8543 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1956 0.9197 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 -0.9662 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 0.9188 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5154 -0.9653 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3936 -0.2182 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7126 -2.1046 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3932 -0.2190 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7133 -2.1035 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1521 -1.7304 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1522 -1.7301 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 21 1 0 0 0 0 17 31 1 0 0 0 0 18 22 2 0 0 0 0 18 32 1 0 0 0 0 19 23 2 0 0 0 0 19 33 1 0 0 0 0 20 23 1 0 0 0 0 20 34 1 0 0 0 0 21 24 2 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 69779 > 0.8 > 3 185 262 197 56 219 135 152 226 4 137 218 66 156 94 228 133 104 1 54 221 242 233 151 171 277 241 2 190 255 88 234 97 76 110 143 144 203 50 136 193 225 222 184 196 72 141 227 106 130 95 85 107 124 263 139 25 213 229 89 116 180 281 150 6 286 214 138 188 119 257 206 78 239 86 275 24 261 134 176 8 122 207 186 12 161 60 18 273 178 289 282 220 15 189 271 11 212 164 103 248 93 36 249 192 111 223 74 287 238 252 53 267 109 256 29 259 191 279 268 168 247 127 46 172 123 37 142 117 121 254 270 216 250 34 243 258 7 264 155 47 169 283 162 62 167 174 266 100 260 246 253 211 70 101 42 237 230 45 14 84 199 240 149 52 160 269 16 41 26 32 284 200 177 10 112 120 33 17 215 265 81 82 146 131 276 63 183 39 43 128 194 153 126 44 115 288 55 96 98 173 35 195 280 75 205 224 182 157 5 38 64 9 67 166 27 147 22 232 198 51 235 187 251 272 99 170 285 21 71 23 114 244 132 202 65 163 83 73 209 59 140 105 30 201 68 80 125 87 217 90 108 274 118 40 19 278 13 79 181 20 69 77 57 31 236 92 58 179 159 148 158 165 61 49 175 145 28 245 154 231 91 102 113 129 210 48 208 204 > 38 1 -0.23 10 -0.15 11 0.63 12 0.63 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 > 6 > 5 1 3 acceptor 1 4 acceptor 6 13 15 16 19 20 23 rings 6 14 17 18 21 22 24 rings 6 5 6 7 8 9 10 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001109300000003 > 87.3436 > 25.373 > 10 15 13254795750284515882 10299344 5 18410578383198001219 10670039 82 15864340334369409503 11315181 36 8502651503245959711 11524674 6 16917348151850198639 11823591 26 9367347015739565217 11963148 33 18340760477652463374 12166972 35 17967254204242414308 12236239 1 17603869966617402328 125118 31 13542470860179741378 12516196 113 18272088301063271712 12596602 18 15626220238512247919 12616971 3 16486965232673119857 12760667 363 18408323276491769305 13533116 47 18113896023332101898 13685833 64 18410856576883053313 13862211 1 18410571786128195590 14068700 675 18273496784101596505 14251752 14 16660357082628187907 14251757 52 10663810880682538398 14251764 18 18272089426302440232 14849402 71 17488738033498471352 15183329 4 15647046040987915009 15198563 99 16878215368896527581 15348495 7 15697706116547326403 15716309 27 18272933834437597471 17093844 174 15698000730915490675 17134984 74 16660362593308547906 17492 89 18048029671859464458 18006028 8 18410012139157872056 18222031 100 18342176678893372956 20028762 73 18131630101799918134 20554085 129 12252183026357231404 21150785 3 16008751316278619534 21267235 1 18410860957686521537 21365058 113 17095244756858454749 22079108 93 15626216923409003030 22224240 67 11743839166519034357 22956985 138 17910400481591375622 23035841 295 18272652354992060639 23081809 10 18261117356793063700 23198884 109 14707207704074909849 23522609 53 18194433088876113572 23536379 177 15719390629014365004 23559900 14 18042688475735291121 25147074 1 18338817661595553472 3004659 81 17894911841187903360 335352 9 18408604777908001863 3383291 50 18408322215857095395 3472631 163 9439108884874241850 397830 11 15697421355915379043 4340502 62 15123793985479773996 465052 167 18412545410233250718 5104073 3 17845097453753789265 5219985 9 18410575084663748009 559249 180 18272931631615266463 59682541 35 17989200469818780282 59682541 52 14201387249873297856 5969126 39 18334010567136907173 59755656 215 18333452015288064306 6138700 20 18408603656563166123 68570916 9 15625362670955524073 999808 66 17822021930160062443 > 470.43 21.61 1.85 1.06 0 1.14 0 -13.25 0 0 0 0 -0.31 -1.04 > 1033.193 > 250.7 > 2 5 10 $$$$