49790873 -OEChem-04262413283D 33 35 0 1 0 0 0 0 0999 V2000 -5.5211 2.4457 -0.8140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 1.8816 0.6951 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 -0.3594 -1.6774 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8624 -2.6644 1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 -0.5206 0.7003 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 -2.1201 -0.6295 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 -1.3497 1.2082 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0373 -1.3579 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 -0.3893 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 -0.7645 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 -0.0644 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 -1.7552 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -0.8128 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4271 0.9093 1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 1.2503 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3999 -0.7064 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2408 0.0621 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 1.7841 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 1.3605 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5525 1.9232 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 -0.0334 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 1.2813 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -1.0512 2.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 0.1532 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -2.2279 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2135 -1.8171 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 1.2521 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 -1.7325 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 2.7933 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 -3.2373 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6117 2.9468 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 -0.5334 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6493 1.8051 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 15 1 0 0 0 0 11 16 2 0 0 0 0 12 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 16 21 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 M END > 49790873 > 0.6 > 1 48 211 217 123 82 206 103 120 184 38 129 45 183 208 84 110 218 78 207 121 197 96 97 199 166 159 132 185 99 169 214 162 112 158 143 200 109 198 147 203 98 80 215 220 195 172 116 191 102 86 163 124 228 59 32 150 194 5 73 160 187 127 155 190 74 142 93 221 39 36 138 202 145 75 111 28 188 89 95 196 224 94 40 47 204 222 22 152 57 113 53 130 229 182 117 212 216 178 128 205 52 171 92 50 177 209 180 34 68 100 186 181 56 108 81 136 139 66 51 43 227 223 58 173 167 63 134 44 91 133 35 149 18 106 26 54 156 148 7 15 192 19 24 210 174 31 140 168 30 23 175 193 161 20 25 219 107 101 11 179 27 225 17 77 65 189 83 29 144 213 69 71 165 8 16 119 85 61 170 176 157 72 141 64 76 12 131 135 146 164 87 62 37 55 46 104 226 118 201 3 122 67 21 125 70 10 4 153 33 9 42 60 14 88 137 49 115 13 90 126 6 41 114 151 2 79 105 154 > 32 1 -0.18 10 -0.2 11 0.05 12 0.08 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 0.19 18 -0.15 19 0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.4 31 0.15 32 0.15 33 0.15 4 -0.68 5 0.03 6 -0.57 7 0.6 8 0.01 9 -0.14 > 3 > 7 1 4 acceptor 1 4 donor 1 5 donor 3 5 6 8 cation 5 5 6 8 10 12 rings 6 11 15 16 20 21 22 rings 6 9 13 14 17 18 19 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7BF9900000001 > 42.8903 > 35.522 > 10498660 4 18412546491943023817 11089746 13 18409444791753889166 11552529 35 13335318540074187392 11796584 16 10951505755710277860 12403259 415 18336558173821108674 12596602 18 14346086325319776348 12670546 177 17418094338266815615 12769317 202 18266448824494356537 12788726 201 15840155382062911753 12892183 10 11386665004780085039 13103583 49 11891333106539896029 13402501 40 18408604742662806637 13583140 156 18262525900298293858 14123255 352 18407763629273194364 14251764 38 18263930001957773100 14528608 73 18343861117220785508 15003188 100 18340482360906920693 15183329 4 18411986828409340374 15537594 2 11743847971022760365 16994733 274 16879048786806953589 17349148 13 15554178016779314606 17780758 139 11530477839694778605 1813 80 12103841271869257251 19141452 34 8358258142448315489 193927 3 12535340225323374029 200 152 17131838663544864986 20281475 54 8934991568807950642 20775438 99 16410371165496359159 21033648 29 17821732714824186601 21279426 13 18339935827061984814 221357 26 18060135453188133737 22393880 68 18131343116110491293 22950370 63 8935000382412982238 23402655 69 18130790014511947689 23557571 272 18262811785979505467 23559900 14 18269844129708122818 2838139 119 18408881836967677396 3472631 163 18267863883591322053 351380 180 18342176665691791044 4028521 119 18411138026316807017 474 4 18410576141552088057 5104073 3 17603866680497994939 5924683 9 13407370615643447553 59755656 520 18113052740415208563 6328613 192 18188502371465394020 7097593 13 11603409545804179891 7970288 3 11527649896042113005 9981440 41 18407759257044493315 > 424.24 13.24 2.48 1.17 3.03 0.06 -0.01 8.54 -4.23 -0.97 0.23 -0.98 -0.23 0.96 > 926.471 > 231.9 > 2 5 10 $$$$