60598343 -OEChem-05052423413D 59 61 0 1 0 0 0 0 0999 V2000 -0.2840 2.1882 1.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 0.2349 -1.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -1.6009 1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -0.9948 -2.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 1.1826 -0.2961 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2091 3.7878 -0.3744 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 -0.2893 -0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 2.5722 -0.5175 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9962 3.3828 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 2.4825 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 1.0844 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5655 2.8065 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 0.1361 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 4.2170 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 -1.2075 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 3.4068 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5456 1.9158 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7046 1.1039 -0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -2.0263 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1988 -1.6623 -1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 -3.3000 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -2.9361 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 -3.7550 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2487 -1.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 -0.6772 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -2.1175 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -2.6682 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -1.9518 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 -2.9730 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0505 -1.0930 3.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 2.7531 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 3.5254 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 4.3666 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 2.5924 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 2.7089 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 0.3285 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 0.7981 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 4.2385 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 4.1438 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 5.2724 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 3.8098 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 3.5238 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 1.4934 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.7981 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6623 1.4949 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7205 1.2144 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -1.0331 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8565 -3.9833 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 -3.2909 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -4.7494 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 0.1096 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6898 -2.3146 2.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 -3.0416 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8376 -3.4273 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 -2.2371 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4495 -3.9979 0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9657 -0.8493 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6218 -0.1588 3.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -1.4628 4.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 38 1 0 0 0 0 7 18 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 60598343 > 1.2 > 1 240 105 254 270 35 58 97 228 236 206 135 59 109 98 160 80 65 210 43 271 95 214 192 29 219 137 231 55 229 262 185 258 83 276 79 15 187 234 194 198 173 38 209 204 178 250 241 100 151 30 196 32 243 114 21 50 143 266 247 199 45 39 238 180 108 255 142 207 139 237 177 54 93 260 215 179 235 169 148 232 129 279 87 57 107 222 111 104 233 71 110 23 269 261 268 162 72 217 277 10 213 170 166 96 212 163 88 265 102 3 193 117 67 224 19 195 74 155 152 7 253 220 53 52 147 91 75 116 103 244 101 20 164 112 85 134 201 140 176 28 248 158 190 27 64 203 156 118 121 257 144 172 175 223 208 22 171 274 86 133 127 61 124 246 138 227 12 47 197 76 146 33 267 26 272 225 165 132 122 34 78 82 226 259 264 123 81 40 174 275 168 145 66 218 183 256 182 106 46 115 251 24 42 77 186 159 200 13 119 153 62 17 49 92 14 125 51 189 141 230 8 136 73 154 239 221 56 18 63 216 242 99 188 44 36 113 211 202 131 252 181 167 16 126 89 249 245 120 161 25 37 90 11 184 191 68 128 278 48 41 31 149 263 60 150 157 205 94 69 9 273 2 84 6 130 70 5 4 > 34 1 -0.57 11 0.3 12 0.57 13 0.54 14 0.3 15 0.09 18 0.3 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.62 25 -0.04 26 0.28 27 -0.14 28 -0.15 29 -0.15 3 -0.36 38 0.37 4 -0.57 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.47 8 0.36 > 12 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 5 8 9 10 11 rings 6 15 19 20 21 22 23 rings 6 7 24 25 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039CA84700000001 > 73.1865 > 40.598 > 10366900 7 18116154561722523702 10816530 90 18191839372080995983 1100329 8 18410848842295942661 12156800 1 14748213822845461756 12539773 59 17680704813596503331 12633257 1 18337668590782228174 12788726 201 18410578404931872479 13122387 1 18193841436082514220 14251757 17 17826493755197428911 15403338 16 16160180202415552633 16728300 4 17031343064748672571 19591789 44 18266744580411367233 19930381 70 17906449179522097575 20764821 26 17759524765265150978 22113638 7 18193555558616703676 23558518 356 18262801885895245737 23559900 14 18192695963629739900 238 59 17906173202519912978 3027735 51 17980770646632320769 3298306 158 17683242465301842061 3493558 16 12312158821087314237 35225 105 17974316255678912790 5309563 4 17836084842091655831 57527295 17 17838035363461871447 57527585 103 17386301994115503514 > 578.97 7.7 6.1 2.01 3.56 3.2 1.1 -3.62 -1.37 -1.49 0.15 0.03 -1.39 -1.37 > 1213.96 > 325.1 > 2 5 10 $$$$