53316178 -OEChem-05072415223D 65 69 0 1 0 0 0 0 0999 V2000 -4.7735 -3.6519 0.3384 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3023 -3.3604 -1.2359 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -4.7380 0.3878 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 2.9942 2.3138 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 -2.0010 0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 -1.7294 -1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 4.7539 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9886 4.6795 0.5743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -2.0605 -0.6107 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 0.0009 -1.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -0.7749 -1.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 -0.1298 -1.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8718 -2.3966 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -1.4904 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2321 -0.9139 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -2.9049 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8224 1.0063 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4709 -2.1098 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -3.7855 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4746 0.3298 -2.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2669 -1.7504 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8312 -2.4033 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 1.4781 -1.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 1.4887 0.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 1.5655 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9282 -1.0652 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -1.6524 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 2.5789 -1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -3.5166 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 2.5305 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 2.6073 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 -0.3146 2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 1.4347 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 3.6090 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1061 -0.6079 2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 3.0897 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 3.5665 -0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5961 2.4915 -0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 5.4275 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8189 -2.2750 1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 0.0059 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -3.7484 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -3.3492 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7543 -1.5037 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -4.5400 -0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 -3.8682 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 -4.0614 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 0.6397 -3.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 0.0230 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 1.0859 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 1.2043 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 -0.8436 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 -1.8622 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0985 2.6327 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4013 3.0436 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 0.4916 2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 0.5745 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -0.0239 3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6733 3.9010 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5633 2.4609 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 6.3934 -0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 5.6069 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1798 -3.1676 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4539 -1.4126 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8473 -2.4604 2.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 21 2 0 0 0 0 7 34 1 0 0 0 0 7 39 1 0 0 0 0 8 37 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 23 33 1 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 25 31 2 0 0 0 0 25 51 1 0 0 0 0 26 32 1 0 0 0 0 26 52 1 0 0 0 0 27 35 1 0 0 0 0 27 53 1 0 0 0 0 28 34 1 0 0 0 0 28 54 1 0 0 0 0 30 36 2 0 0 0 0 31 36 1 0 0 0 0 31 55 1 0 0 0 0 32 35 2 0 0 0 0 32 56 1 0 0 0 0 33 38 2 0 0 0 0 33 57 1 0 0 0 0 34 37 2 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 53316178 > 1.2 > 1 148 249 234 106 130 189 231 72 204 208 137 161 181 91 58 113 165 232 238 233 243 245 108 102 237 22 173 145 139 199 186 45 96 241 192 138 248 267 92 247 193 73 140 215 264 7 125 227 188 268 149 94 89 62 83 39 228 12 57 239 32 258 27 124 254 3 104 182 240 195 158 250 183 235 198 224 121 185 216 2 30 86 257 212 131 226 51 64 120 242 225 68 259 157 229 152 105 141 160 136 11 90 111 217 201 128 123 260 168 230 6 253 156 218 43 179 132 172 115 69 200 262 10 5 19 171 184 129 100 119 147 16 103 163 219 252 61 177 191 166 82 55 223 246 126 210 81 178 256 251 99 107 93 76 63 40 133 167 74 203 14 255 194 175 29 118 206 88 266 197 56 109 202 174 261 87 59 36 44 187 190 150 169 153 196 98 84 164 205 42 38 18 244 101 180 143 236 48 80 66 25 35 52 37 214 135 67 222 134 71 116 4 127 213 20 220 75 112 8 221 207 176 31 78 154 155 95 211 170 77 33 209 122 41 162 110 79 144 142 50 13 46 151 146 65 60 265 15 28 24 263 85 159 17 114 9 97 34 70 49 21 47 23 26 117 54 53 > 52 1 -0.34 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.56 4 -0.19 40 0.28 44 0.4 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.36 8 -0.36 9 -0.52 > 10 > 10 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 15 cation 5 7 8 34 37 39 rings 6 17 24 25 30 31 36 rings 6 18 22 26 27 32 35 rings 6 23 28 33 34 37 38 rings 6 9 10 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8A5200000001 > 112.0867 > 50.903 > 10006869 2 18340474673226645607 10439779 11 18120359974587044914 11578080 2 18410855503494657139 12156800 1 17538238043334298865 12633257 1 18128561334465292171 13140716 1 18336816550943912062 13642711 20 17334520206559166313 13692114 37 18264482880966960201 14020679 6 17979358560043348480 15444296 121 18192713341995847220 15968369 153 18129361822159378708 17980427 23 17696776697883872227 19319366 153 17546440077269321077 20764821 26 18408044026186895876 3380486 145 18263659505571118073 3459 110 18411985784052000266 35225 105 17690323380298242333 392239 28 18192160304621690873 469060 322 17695887196596566589 56638632 10 18058154198291958866 > 755.67 8.79 7.22 2.13 8.65 2.48 0.27 -1.84 1.43 -6.24 1.41 -0.87 0.18 1.91 > 1664.595 > 406.5 > 2 5 10 $$$$