72506167 -OEChem-04252423213D 50 53 0 1 0 0 0 0 0999 V2000 0.6954 5.2754 -0.1090 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 -1.8020 0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -0.9948 1.5158 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -1.1739 0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5395 0.1319 0.2329 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9096 -2.0330 -1.1982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 -2.0913 -0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4138 -1.3774 1.3673 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5721 -0.9187 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 -0.4810 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 0.3050 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1877 -1.2989 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -1.3552 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -3.2438 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 -1.3709 2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2416 -0.9266 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 1.5875 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1178 -0.9902 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7187 0.8550 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -3.8096 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 1.9448 -1.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 2.4759 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 -0.1635 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3524 1.6817 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -2.3901 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3688 1.1723 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 3.1905 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 3.7218 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 4.0790 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 -2.4140 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8093 -0.2637 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -3.6008 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5462 -3.5793 0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -0.3686 3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1382 -1.6970 2.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 -2.0420 3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4933 -0.3396 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 -2.0288 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9453 1.2907 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9372 -4.9027 -1.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 -3.5200 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -3.4499 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 1.2702 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 2.2126 1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5433 -0.5599 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0577 2.7232 -0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 -2.9805 -2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 1.8163 -2.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5899 3.4695 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1399 4.4137 1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 2 0 0 0 0 7 13 2 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 27 1 0 0 0 0 21 43 1 0 0 0 0 22 28 2 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 M END > 72506167 > 0.8 > 1 39 152 54 209 15 81 260 135 191 247 195 273 233 276 110 192 7 193 128 5 74 80 259 8 239 218 234 171 212 270 146 252 118 153 116 242 120 44 66 77 65 211 164 261 182 227 108 101 92 216 268 162 254 32 274 72 89 38 86 219 217 190 59 82 232 241 158 31 213 229 178 20 175 250 189 196 11 225 169 267 264 271 142 83 163 155 245 197 240 29 123 60 156 125 255 183 14 236 272 137 180 34 49 221 107 35 93 134 200 205 166 206 67 186 117 73 119 265 269 19 194 24 41 210 109 230 167 278 214 76 177 139 132 122 243 99 96 144 174 187 157 140 220 126 202 263 258 100 170 253 42 47 12 198 17 105 201 102 223 215 161 184 53 248 147 246 224 266 48 55 23 26 85 204 275 237 185 127 40 57 249 91 277 61 188 136 199 64 113 154 159 138 114 148 22 33 75 58 97 256 251 121 222 90 46 56 106 145 30 179 149 238 168 115 50 78 207 36 173 176 111 84 4 62 2 231 133 130 69 104 43 131 10 37 181 129 68 25 208 257 27 94 262 98 141 88 203 87 71 28 63 151 160 103 16 21 235 45 143 150 124 79 165 3 13 70 95 172 6 244 9 228 112 52 51 226 18 > 39 1 -0.19 10 -0.14 11 0.17 12 0.36 13 0.41 14 0.26 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 0.31 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.47 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.87 31 0.4 37 0.15 38 0.15 39 0.15 4 -0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.23 50 0.15 6 -0.62 7 -0.62 8 0.51 9 -0.2 > 6 > 7 1 3 donor 3 3 7 13 cation 3 6 7 25 cation 5 2 4 5 9 11 rings 6 10 18 19 23 24 26 rings 6 17 21 22 27 28 29 rings 6 6 7 12 13 16 25 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 04525B3700000001 > 78.5158 > 35.659 > 11421498 54 12613025064043116086 11456790 92 17969782982798078841 11513181 2 17416704444237708884 11545043 162 17386014987394930347 12156800 1 17541910136760583584 12166972 35 18131347492946299723 12342043 65 17680182743617222707 12422481 6 18120348077781148328 12645989 146 18341326674347595655 12788726 201 17685212777079919754 13134695 92 18410016511513629334 13402501 40 18260822662302713693 13583140 156 18261398879336564627 14251764 38 18335139821687306365 14347329 18 16444179799742041685 14790565 3 17830740121023965260 150020 26 18262529211438354513 15003188 100 18336253618428569407 15081414 286 18339093648204478824 15420108 30 17910930738257825234 16994733 274 16081664391173112388 17349148 13 17346321457796218103 17980427 23 17917439665951356235 18335252 114 18267007377071057013 20567600 299 18343019978199552377 21033648 144 18196377137360633923 21033648 29 17967529116740698243 21033650 10 15337744684110207762 21133410 127 17607799814576275837 21475661 188 18042113409821331641 21860390 5 18413394236887754646 23559900 14 18335415768888009499 328310 1195 18410002235342797167 4015057 19 18409161109174648435 5081480 168 17486249705476673423 508706 21 17749379357123319613 5252454 2 17693958674898382553 57124632 79 18124592248039963336 > 559.65 11.12 5.3 1.57 11.54 5.22 -0.54 -3.21 1.37 -6.66 0.72 1.83 -0.43 2.15 > 1222.967 > 304.2 > 2 5 10 $$$$