53347992 -OEChem-04252411523D 63 66 0 1 0 0 0 0 0999 V2000 -6.1741 -2.4326 1.2541 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 -1.5157 -1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6176 1.9523 0.4675 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 0.9119 -0.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -1.8775 -0.3462 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4081 1.0826 -1.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 0.2110 -0.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 2.3109 -1.4614 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1525 2.2628 -1.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 1.3903 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 0.8472 1.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 2.9203 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -3.1151 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 1.3805 2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 3.4499 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 2.9055 2.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 -4.3233 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0989 -3.3382 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 0.0719 -1.7459 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0839 -4.5426 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -3.9473 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 -1.1723 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 1.2504 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 0.8223 -2.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 0.7039 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 0.9960 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.5586 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 -0.7499 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7110 1.4411 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0237 -1.1761 0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9474 1.0149 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1037 -0.2936 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3496 1.0272 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 -0.2456 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 1.1009 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 3.3767 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6843 3.2792 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -3.1012 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 0.9780 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 1.0268 3.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 4.5452 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4329 3.1663 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 3.2503 3.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 3.3070 3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -4.1871 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 -5.2017 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 -4.0612 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9309 -2.4255 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0541 -0.2648 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8213 -5.6039 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4935 -4.0214 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -3.1758 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 -4.7050 1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6339 -1.5392 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 1.0640 -2.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 0.2187 -3.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4448 1.7602 -2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2333 1.1080 -2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 -0.3897 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 -1.4646 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6201 2.4666 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7886 1.7016 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0661 -0.6256 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 38 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 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 23 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 53347992 > 1.2 > 1 102 222 48 86 112 23 61 124 169 152 143 22 153 31 255 150 186 159 234 179 32 114 72 94 18 185 37 21 251 163 235 118 183 93 38 175 125 231 204 101 133 219 130 92 53 144 209 161 49 191 256 140 240 246 243 96 40 132 11 87 91 41 7 134 138 105 66 59 180 229 120 202 78 115 250 69 104 9 33 148 244 117 4 208 173 113 160 121 12 19 200 126 60 108 42 218 106 50 171 245 188 147 221 27 141 79 36 203 68 181 30 74 253 146 128 26 43 24 177 46 100 95 13 137 8 174 158 85 131 195 97 52 214 168 84 70 75 88 228 90 249 111 157 58 44 67 239 217 71 178 80 227 3 83 135 216 247 54 89 257 145 99 107 25 205 165 139 51 167 206 193 248 57 76 172 116 196 162 237 129 110 207 212 233 190 81 224 77 136 56 225 194 2 223 16 184 103 241 45 39 6 252 201 156 62 98 5 82 164 176 35 254 242 65 17 189 166 142 238 15 123 213 155 215 236 151 64 187 230 28 232 198 73 55 14 170 29 122 20 210 63 47 182 127 226 197 220 10 211 109 192 154 149 119 34 199 > 27 1 -0.19 10 0.3 13 0.3 19 0.36 2 -0.57 22 0.57 23 0.57 25 0.32 26 0.46 27 0.05 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 -0.15 32 -0.15 4 -0.66 5 -0.73 54 0.37 6 0.58 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.71 8 -0.42 9 -0.23 > 11.2 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 3 7 9 26 cation 5 13 17 18 20 21 rings 5 6 7 8 9 26 rings 6 10 11 12 14 15 16 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E069800000001 > 63.1812 > 40.597 > 10169797 241 18334864900282427522 11070050 100 18129368444998962608 11443803 9 17387711611837227004 12596602 18 17703515484502002267 12925494 130 18049717426640276069 13150687 139 17460627864294776838 13533116 47 18338240358598900421 13583140 156 18196356048844643717 14863182 85 18260544520235961406 15347590 135 18201438151018946769 17909252 39 18337956662464871139 18681886 176 17968388930776464484 19301679 30 17967820419214700041 1979834 28 18333732433601956769 21716022 299 17977973206221611006 23559900 14 18115025178375632141 3117164 225 17980483356797652361 3178227 256 18342449332291802376 437795 51 18272937137605136420 5104073 3 18272092652503751697 5776283 40 18191045563145197268 653340 110 18052252100782882518 7399639 24 18335411383262404029 86090 222 18334866008220153994 > 609.65 15.18 5.32 2.13 33.63 6.28 0.35 -3.86 4.77 -7.14 1.83 -3.21 -1.01 3.35 > 1286.226 > 343.6 > 2 5 10 $$$$