67923215 -OEChem-03282409243D 60 64 0 1 0 0 0 0 0999 V2000 -3.1275 -2.0007 0.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 -3.3323 -2.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -1.5574 -1.1912 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 -3.1683 2.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 0.5841 -3.9397 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 0.0711 -2.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9805 -0.0798 -0.4457 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 1.9343 -0.8759 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8495 0.5684 0.5233 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2826 0.7393 -0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 1.5777 1.3907 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6082 2.9961 0.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 4.4787 -0.2184 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1944 -2.1987 -1.6019 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8804 -1.5879 -0.3735 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8376 -2.6367 -1.0859 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1301 -2.9503 0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9395 -2.8626 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 0.8238 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0366 0.6351 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 2.0665 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 3.1794 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0119 1.3704 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 1.7209 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 2.2308 2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1264 -0.0477 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 2.6938 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 -0.4178 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 1.8252 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1135 0.8146 -1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -1.0549 2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 -1.7502 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9401 -2.3920 1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 -2.7320 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3518 0.4591 -2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -1.4986 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9131 -1.9333 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4201 -3.5048 -1.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 -3.9373 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -3.5717 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -1.8523 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 -3.0141 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 -1.3640 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 0.1569 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 -3.1079 3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 3.1094 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 1.6796 3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 3.3035 2.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 3.3318 0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8967 2.8287 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 0.6294 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 0.1310 -1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4895 1.8391 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -0.8095 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 -2.0246 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 4.6183 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 5.2711 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 -3.1731 2.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -3.7770 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 0.3360 -4.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 16 1 0 0 0 0 3 43 1 0 0 0 0 4 18 1 0 0 0 0 4 45 1 0 0 0 0 5 35 1 0 0 0 0 5 60 1 0 0 0 0 6 35 2 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 20 2 0 0 0 0 8 21 1 0 0 0 0 9 19 2 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 11 51 1 0 0 0 0 12 22 1 0 0 0 0 12 24 2 0 0 0 0 13 22 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 29 2 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 31 2 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 29 50 1 0 0 0 0 30 35 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 67923215 > 1.2 > 1 147 35 118 20 214 62 165 232 102 172 149 84 204 26 78 15 235 171 223 205 231 209 131 136 173 201 67 43 104 189 76 193 124 130 122 216 4 64 179 158 56 22 145 226 233 21 198 98 117 49 202 217 103 196 177 127 16 92 236 40 42 13 132 41 160 206 14 208 166 31 73 134 65 182 57 45 120 153 138 180 229 101 156 210 126 187 54 225 125 90 143 52 185 170 11 75 71 161 46 119 139 34 97 114 44 188 86 227 48 133 224 18 155 218 107 66 215 148 228 144 115 79 167 178 175 230 8 87 207 152 163 200 93 111 3 109 85 53 24 212 27 37 123 77 135 83 9 192 61 105 89 184 151 221 58 211 19 81 82 112 69 106 157 197 23 222 32 146 2 186 203 183 94 220 70 39 174 33 129 239 176 68 63 50 108 213 5 29 191 190 51 99 30 219 10 168 140 96 194 159 55 237 17 116 7 36 142 164 128 88 234 110 169 38 60 137 141 74 28 195 238 113 6 47 95 12 150 100 91 25 162 59 199 80 154 72 121 181 > 47 1 -0.56 10 0.05 11 -0.87 12 -0.62 13 -0.9 14 0.28 15 0.54 16 0.28 17 0.28 18 0.28 19 0.11 2 -0.68 20 0.04 21 0.23 22 0.41 23 -0.18 24 0.72 25 0.18 27 0.37 28 -0.15 29 -0.3 3 -0.68 30 0.32 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.66 4 -0.68 42 0.4 43 0.4 44 0.15 45 0.4 5 -0.65 50 0.15 51 0.4 54 0.15 55 0.15 56 0.4 57 0.4 58 0.15 59 0.15 6 -0.57 60 0.5 7 0.05 8 -0.57 9 -0.57 > 9 > 21 1 1 acceptor 1 10 cation 1 11 donor 1 13 cation 1 13 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 35 anion 3 7 8 20 cation 4 9 11 12 24 cation 5 1 14 15 16 17 rings 5 10 23 26 28 29 rings 5 7 8 19 20 21 rings 6 26 28 31 32 33 34 rings 6 9 12 19 21 22 24 rings > 35 > 2 > 2 > 0 > 0 > 0 > 1 > 9 > 040C6D0F00000001 > 76.8289 > 106.865 > 10928967 22 18343587351721005259 11621639 254 17321591423285942980 12788726 201 18409450297458818747 13617811 41 18113888382601398813 13726171 33 18058748960889663872 14117953 113 17042868106865453723 14932701 244 15215575864294184016 15721738 202 16879646005307507411 17921350 177 17989200469607465380 19309040 13 16953982710924929420 20764821 26 17771643255946225614 22440779 20 18046660985830213993 23559900 14 17846501443459905588 24941158 1 16128082477483151168 27425 322 16878230758028436265 3298306 158 18053645998522868889 338550 245 18191291685544350794 46194498 28 17487061317437113366 469060 322 12325101580299806985 474144 1 17682377179599275939 508706 21 18060421300573297653 5309563 4 17617364526086340851 6823239 73 17846499249137344252 > 650.2 11.34 4.79 2.73 2.18 0.16 -1.87 0.9 -6.42 -4.73 1.35 4.26 -0.49 -1.26 > 1424.625 > 348.1 > 2 5 10 $$$$