66653332 -OEChem-04192413213D 53 56 0 0 0 0 0 0 0999 V2000 -2.7303 0.3783 0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 2.7990 1.6344 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -2.3608 -1.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -2.8038 -1.9747 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 2.4776 -0.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7371 -2.4805 0.4666 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 1.6558 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 2.0862 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.7479 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 1.0182 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 1.7554 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 3.5377 -0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 2.8156 -1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -0.3196 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 0.6361 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 4.2221 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6042 3.8393 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -0.7424 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8173 -0.2622 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 0.4974 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -1.2870 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 -1.2990 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 -1.4376 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 -0.5394 1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5142 -2.2823 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4548 -0.7974 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -2.2210 -1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 -2.7879 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7267 -1.3029 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8924 -2.2982 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 -3.2445 -2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 3.7794 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 2.5417 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 -0.6361 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 0.0190 2.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -1.1968 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 5.0509 -2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2006 4.4073 -2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2186 -1.5141 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 -0.4290 -1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 -0.1301 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1388 1.1833 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -0.6367 2.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -2.6700 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3385 -0.0204 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9153 -3.5625 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5882 -0.9211 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -2.5651 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -3.1538 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8828 -2.6916 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -3.2511 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 -4.2599 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4183 -2.8881 -3.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 11 2 0 0 0 0 3 27 1 0 0 0 0 3 31 1 0 0 0 0 4 27 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 23 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 66653332 > 1 > 1 104 121 229 161 26 185 144 179 57 117 210 209 226 42 174 33 183 87 138 142 207 116 91 61 151 90 133 178 47 88 39 192 152 69 21 197 184 205 77 86 85 108 180 97 232 50 106 32 68 148 146 31 177 156 110 167 80 53 150 218 96 228 95 54 109 225 11 193 175 56 79 24 140 22 134 166 9 211 212 65 100 63 220 64 153 190 224 182 129 122 107 76 103 44 219 191 202 28 113 18 149 155 10 34 81 70 163 215 59 222 189 139 187 130 58 5 141 173 169 111 7 29 99 195 230 78 38 162 125 83 126 171 127 112 198 186 35 124 8 168 52 201 164 84 160 216 92 62 188 27 165 82 131 214 203 98 136 118 13 12 143 55 204 208 67 176 206 14 51 128 37 123 89 154 66 40 227 30 71 16 23 231 213 41 17 93 6 200 221 199 43 120 3 170 45 217 75 135 181 36 15 196 101 60 145 223 132 158 115 105 49 73 157 2 194 48 114 119 74 19 20 94 25 102 46 72 4 147 137 172 159 > 45 1 -0.34 10 0.06 11 0.57 12 -0.18 13 -0.11 14 0.18 15 0.09 16 -0.15 17 -0.15 18 0.42 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 0.09 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 0.63 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 0.28 32 0.15 33 0.15 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 0.33 50 0.15 6 -0.9 7 -0.24 8 -0.2 9 -0.18 > 7 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 5 7 8 9 10 rings 6 15 19 20 22 23 24 rings 6 21 25 26 28 29 30 rings 6 5 8 12 13 16 17 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03F90C9400000001 > 109.3095 > 50.847 > 10258939 38 18188755241458903064 11828532 37 17822857623374819275 12128747 34 17417252005677003193 12422481 6 18131062758036611831 12623949 98 18271249416493024572 14004853 49 17116080742364087129 14725015 67 18410005507644569058 14918310 93 18271520906288775943 15324884 4 17982696781226351488 15420108 30 17185579763954370481 15664445 248 18187645859647763225 17909252 39 18189900996957583597 1813 80 18335145314654799329 19301679 30 18271253802662449803 1979834 28 18201159978539594563 20554085 129 11023833855837553911 21285901 2 18410291414973917255 2260408 40 18124340399884349801 23536364 44 17823114797362570509 23559900 14 18044083774066990003 24771750 20 16739472665312636301 2838139 119 11674871234351585995 3103668 31 17822837682126449085 3388396 114 16734420194844910428 4144715 1 17823979138446314209 4394409 98 16100225924796836886 57527585 103 16550053831153248518 7399639 24 18196633280942668616 86090 222 18060147543569084094 9831232 110 18189618418775820683 > 604.53 13.64 5.11 2.16 15.65 3.94 0.81 -17.41 -2.55 -0.02 3.56 -2.03 -0.63 3.63 > 1331.111 > 324.7 > 2 5 10 $$$$