53316264 -OEChem-04192409393D 65 68 0 1 0 0 0 0 0999 V2000 4.2608 3.4226 -3.8659 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 0.4947 -2.4990 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 0.5003 -1.2712 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -0.5541 -3.1665 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 4.4927 0.2336 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 3.2526 0.3562 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 4.3893 2.0859 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 -0.0424 1.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 -2.1297 0.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -1.1648 1.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 -1.6806 -0.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -1.8379 0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8386 -1.3705 -0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4434 -1.1406 1.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -1.2347 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -1.5530 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 -0.8254 2.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1974 -0.1620 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 0.3327 2.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -1.0622 3.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -2.2629 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7776 -1.2153 1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 0.9140 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 -0.1298 -2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 -2.4664 -0.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 1.3125 1.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 0.4274 2.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6428 -1.5311 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6429 2.0219 -2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 0.9780 -2.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0392 2.3867 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8929 1.5016 2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 2.4813 1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 -3.6111 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8545 2.0539 -2.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 -1.7405 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1569 -0.2981 -2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5952 -3.8204 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 3.6283 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4925 -2.8851 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 0.1279 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -2.2440 -0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 -0.5206 3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5318 -1.7097 2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 -1.8843 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -1.7809 4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -1.3174 3.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -0.0524 3.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 -1.5619 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 -3.2195 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 0.9097 -0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -0.9613 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7927 1.3017 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.3300 3.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 2.8511 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6854 0.9894 -3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 3.1453 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 1.5661 2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5334 -4.3477 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -1.0260 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9660 -4.7115 0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5619 -3.0482 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -0.6491 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0730 0.1072 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6590 1.1031 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 22 1 0 0 0 0 8 41 1 0 0 0 0 9 22 2 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 34 2 0 0 0 0 26 31 1 0 0 0 0 26 53 1 0 0 0 0 27 32 2 0 0 0 0 27 54 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 35 2 0 0 0 0 29 55 1 0 0 0 0 30 35 1 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 39 1 0 0 0 0 34 38 1 0 0 0 0 34 59 1 0 0 0 0 36 40 1 0 0 0 0 36 60 1 0 0 0 0 38 40 2 0 0 0 0 38 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > 53316264 > 1.2 > 1 91 179 106 143 33 192 136 195 148 51 54 104 113 108 152 123 37 172 142 89 187 38 105 128 155 127 107 83 116 84 111 87 95 193 197 114 28 180 77 183 119 144 167 4 186 146 196 66 92 141 185 153 88 118 151 74 145 10 22 76 156 53 23 78 175 96 165 132 18 164 121 20 15 150 44 79 131 188 63 168 26 56 101 174 158 39 189 173 58 80 159 27 134 157 86 81 65 112 45 97 133 75 9 169 102 177 73 126 61 40 68 122 64 124 194 13 171 135 32 139 36 70 12 125 140 71 2 8 57 184 103 50 69 154 21 25 117 161 170 90 55 85 47 147 129 99 191 52 162 94 163 43 72 31 46 11 17 130 41 115 3 110 176 42 49 60 62 82 109 34 137 48 35 138 7 19 14 6 24 93 182 120 190 29 67 98 30 160 149 16 166 178 59 5 100 181 > 54 1 -0.18 10 -0.52 11 -0.7 12 -0.82 13 0.53 14 -0.04 15 -0.12 16 0.55 17 0.51 18 -0.14 19 -0.14 2 -0.34 20 0.14 21 0.51 22 0.71 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 0.18 36 -0.15 37 1.16 38 -0.15 39 1.16 4 -0.34 40 -0.15 41 0.28 45 0.4 5 -0.34 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 7 -0.34 8 -0.43 9 -0.57 > 10.4 > 7 1 12 donor 1 9 acceptor 4 10 11 12 16 cation 6 10 11 13 14 15 16 rings 6 18 23 24 29 30 35 rings 6 19 26 27 31 32 33 rings 6 25 28 34 36 38 40 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AA800000001 > 109.5558 > 35.522 > 10462674 369 18128249189554719855 11479125 193 17894353280813333893 12156800 1 17988653986184539133 12166972 35 18041263457579545682 12633046 712 16269427836907739572 12655364 131 17604136139258978216 12788726 201 18339933713431913263 14004853 49 17840880573037684569 14849402 71 16950834929994525510 16728300 4 11239737249096806221 1813 80 17417254380377413019 21641784 216 18271535306880725497 22182313 1 16415483727304905186 23569943 247 16954471912348755450 25223398 141 17988650653458696686 27425 322 16914815817315171457 3388396 114 18047773755895574564 4058900 60 17196854775293301513 469060 322 18271535260021623243 50150288 127 18050608185149888705 5081480 168 17700977897506405887 508180 173 16516784997704517262 5895379 119 18411702058886849934 6086070 43 16081078299756447954 6376802 137 15289806957145910104 > 775.31 12.16 4.73 4 5.17 4.46 0.13 -2.52 -4.67 -4.34 0.33 1.75 2 -7.51 > 1677.395 > 426.3 > 2 5 10 $$$$