2811303 -OEChem-09192603303D 42 45 0 0 0 0 0 0 0999 V2000 4.3053 1.9929 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2774 0.7471 1.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5117 0.3048 -0.2092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0813 -3.4001 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -1.5170 -1.2267 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 -0.3322 0.4894 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -1.1118 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3514 -1.7459 -1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7832 0.7405 -0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 0.1972 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3386 0.0291 0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9681 -1.8386 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.2647 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 1.9903 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -2.3770 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -2.0148 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -0.7066 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 -3.0181 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1425 -2.6726 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 1.5968 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 -1.3276 0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.3049 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5881 2.1585 -1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3559 3.6106 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 3.4641 -1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 4.1903 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 -2.8247 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3857 -1.3420 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 0.7723 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 -2.8586 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -1.8221 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4724 -0.7023 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 2.7988 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2517 2.1815 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 -4.0660 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8666 -3.4318 1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 -1.0055 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4004 1.8574 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 1.5966 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 4.1760 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5425 3.9154 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3364 5.2069 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 17 1 0 0 0 0 6 21 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 2811303 > 0.8 > 2 17 55 145 128 194 155 214 265 227 52 132 223 60 39 238 123 119 243 165 164 85 250 50 15 203 220 148 11 241 64 188 110 228 40 72 6 262 208 93 256 154 157 14 90 109 117 24 19 169 141 251 207 45 97 144 102 29 264 124 204 245 161 9 166 233 199 84 139 118 89 216 28 248 230 191 113 235 76 135 174 27 257 246 210 259 5 260 205 98 38 231 153 263 108 211 21 253 133 7 34 73 129 163 122 229 222 44 187 192 237 67 254 218 4 48 193 87 32 68 183 71 42 107 115 83 77 1 249 100 137 258 103 95 224 149 242 112 92 217 186 182 65 37 206 167 159 70 8 18 116 177 20 31 172 152 33 200 41 121 219 74 114 25 146 3 126 134 36 69 140 56 261 86 195 16 138 75 197 94 170 136 162 43 47 96 91 179 23 30 54 88 59 171 63 22 82 143 255 46 151 190 127 147 215 78 185 202 120 79 35 49 181 156 158 244 61 196 53 213 62 125 13 168 212 173 239 51 10 201 106 57 225 160 130 26 104 252 176 131 111 142 66 58 80 236 105 178 221 12 189 198 240 99 234 232 175 247 150 180 209 184 226 81 101 > 38 1 -0.36 10 -0.15 11 0.08 12 -0.15 13 -0.15 14 0.56 15 0.54 16 0.09 17 0.39 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.15 3 -0.17 30 0.15 31 0.15 32 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.62 7 -0.14 8 0.44 9 0.08 > 6.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 2 9 11 14 rings 6 20 22 23 24 25 26 rings 6 6 16 17 18 19 21 rings 6 7 9 10 11 12 13 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 002AE5A700000002 > 78.4311 > 50.952 > 10319926 262 18337947897149133570 10670039 82 18267041594880377532 10930396 42 17978759596830757704 11370993 70 18195240023167821204 11595378 159 18261677059972690294 12107183 9 17901372412852399874 12422481 6 18046658666806070217 12596602 18 17459180940814375322 12788726 201 18189910866322132418 12892183 10 18261386763391889290 12978246 48 18410853304609097496 13140716 1 17906737251805503612 13402501 40 18201722915539354040 13726171 33 18343309175749287672 13965767 371 17680991790600361164 14081887 123 18410859901198354982 14178342 30 18334864865879672268 14251764 38 18269832017345856092 15961568 22 18196381526906822988 20567600 299 16389296345201767509 20715895 44 18188483576318916829 21591340 35 17335061157379004104 22182937 141 18268434533830079065 22749437 52 18269553832419855492 22956985 138 16602100867606326282 23366157 5 17109884990415983599 23559900 14 17983015549008220294 24771293 8 18200888378505243363 3117164 225 18191573161122785882 3187 122 18335702792756672925 3886686 26 17827908534214899546 469060 322 18265070169946069689 474 4 17909260287156917845 474144 1 17608382563964356268 5252454 2 17831046553337428893 57527585 21 17203328862549717233 6004065 56 18198622336569552351 6328613 192 18338519613547017726 653340 110 18411423894929231249 7399639 24 18130518495254222607 9981440 41 18057865975157124311 > 501.63 10.38 5.13 1.29 10.58 2.69 -0.21 3.27 3.12 -6.36 0.28 0.3 0.23 1.36 > 1113.886 > 266.2 > 2 5 10 $$$$