56593134 -OEChem-05082404263D 62 65 0 1 0 0 0 0 0999 V2000 -1.5811 0.7900 1.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3106 -3.8566 0.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 0.0250 -2.1984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 1.3130 0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8061 0.5797 -0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 0.5870 0.2499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 0.0486 -1.4042 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 1.0151 0.8938 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1749 2.2502 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 2.9406 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 2.0478 -1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0877 3.2787 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 -0.1729 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -1.4793 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 0.9207 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0247 -2.6674 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -0.0289 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 0.0943 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -0.2319 -1.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1726 -1.3969 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 1.1532 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9488 -5.0043 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5181 -1.7047 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8978 0.9859 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3422 -2.3000 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 2.3670 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 -2.9159 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 2.0325 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -3.5110 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 3.4134 -0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2026 -3.8190 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7491 3.2462 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0055 0.7238 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1323 1.9843 1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 2.9665 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9974 3.8569 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 2.2941 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 1.3561 -1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2171 2.3728 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 3.7313 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 4.0274 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0174 -0.2434 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 -0.0409 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 -1.4637 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 -1.6293 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -2.7287 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1029 -2.5575 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -0.6540 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 -5.8854 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9961 -4.9361 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9550 -5.1167 0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -0.8002 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 -1.0175 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 0.0721 1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -2.0984 0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 2.5237 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0809 -3.1557 -0.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 1.9056 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 -4.2140 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 4.3598 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6036 -4.7618 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2837 4.0620 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 17 1 0 0 0 0 3 52 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 26 56 1 0 0 0 0 27 31 2 0 0 0 0 27 57 1 0 0 0 0 28 32 2 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > 56593134 > 1 > 3 159 214 249 17 22 173 4 103 2 211 161 144 156 6 195 149 21 179 192 259 270 260 115 92 277 251 199 229 138 263 248 64 50 201 117 183 160 194 191 219 165 131 148 275 130 132 55 98 162 230 143 44 7 69 145 60 126 23 11 35 68 110 129 141 38 133 232 208 200 112 228 209 283 253 25 94 93 193 274 167 282 154 227 152 189 80 184 276 116 243 102 221 128 281 114 108 127 202 40 182 170 198 56 267 105 212 203 29 79 97 240 45 181 155 8 26 204 147 235 164 87 65 90 18 32 72 83 266 226 239 175 252 104 67 222 233 91 157 58 223 136 186 278 188 31 265 271 172 5 120 14 96 107 231 47 205 121 247 264 101 150 13 168 15 213 48 220 234 51 246 196 10 180 241 237 43 41 178 37 86 238 137 119 20 111 123 236 66 62 177 122 280 187 100 272 12 255 176 215 279 242 34 163 76 258 224 28 256 216 1 33 197 118 30 106 89 109 153 174 140 24 158 268 225 42 74 71 134 57 124 73 16 244 59 206 49 77 88 9 113 169 257 53 273 250 210 142 190 217 27 36 54 95 85 269 135 63 52 245 185 70 39 99 139 78 254 84 207 61 75 81 171 125 46 166 261 19 218 262 82 151 146 > 39 1 -0.57 11 0.3 15 0.64 16 0.28 17 0.75 18 0.11 19 0.14 2 -0.56 20 -0.14 21 -0.14 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 4 -0.66 48 0.15 5 0.83 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.15 61 0.15 62 0.15 7 -0.71 8 0.3 > 10.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 6 acceptor 1 7 acceptor 5 5 6 7 18 19 rings 6 20 23 25 27 29 31 rings 6 21 24 26 28 30 32 rings 6 4 8 9 10 11 12 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 035F8AEE00000003 > 99.0613 > 50.807 > 10169797 241 18267607838858105338 11135609 201 17840576326049366408 11405975 8 18339362950901241017 11552529 35 18411705387581332551 12166972 35 17630316433853661936 12616971 3 17631443480358796397 12788726 201 17404850945040122020 13583140 156 18341045242198692605 14068700 686 18267870664658606923 144659 178 17112974622168502695 14950920 106 18271250413374168281 14955137 171 18057609759716720038 15001296 14 18410293635884466555 15250474 111 18335423456721661799 17844677 252 18339648828341119673 19958102 18 18261946355134033767 21033648 29 17750511780653448965 21065198 57 18336548209687132789 2132832 1 17772186410596080960 22393880 68 18340219526061504790 23559900 14 18337668590487023824 244849 19 17825646882183684364 249057 3 18192150382856411703 25222932 49 18058166322220205350 3117164 225 18339078168704688983 32027 91 18192703449821468802 4073 2 18409450305806147320 469060 322 18192156121112151841 5104073 3 18272657826912161113 57816373 69 17981598265224184734 653340 110 18338233885556359779 77296 10 18410012126446764321 > 621.01 14.64 5.82 1.44 8.9 5.13 -0.13 0.66 2.36 1.53 0.6 -0.61 -0.61 0.65 > 1320.768 > 343.5 > 2 5 10 $$$$