4391932 -OEChem-04182405463D 42 43 0 1 0 0 0 0 0999 V2000 -5.0910 -2.2514 1.8035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 3.1012 -0.5328 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 -2.1980 -0.7724 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 1.1506 -1.3223 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4997 0.3946 -0.7062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.8479 -0.4106 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1317 -0.1610 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9019 -0.0610 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -2.9477 -1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7124 -2.8979 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1878 -0.2898 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6275 0.8620 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 0.4326 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 1.5844 1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 1.4823 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9863 1.3696 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 0.3020 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2457 -0.7998 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7299 1.3164 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5712 -0.8902 0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0554 1.2261 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 0.1227 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -0.9319 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -0.0148 -2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3152 -0.7144 -2.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -4.0123 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8817 -2.6470 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -2.8771 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -3.9215 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 -2.9731 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -2.4715 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 1.9247 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -0.9867 -1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 1.0347 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2568 0.2711 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 2.3139 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 1.9333 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -0.5045 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 -1.5865 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 2.1534 -1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 2.0062 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5129 0.0638 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 15 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 32 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 4391932 > 0.8 > 14 176 58 139 29 44 161 148 40 131 154 27 73 170 107 60 23 61 172 150 175 136 165 147 160 31 95 52 158 112 119 141 169 146 134 24 87 106 72 59 166 105 28 101 174 76 177 163 53 143 68 41 159 7 114 46 99 162 108 171 145 151 140 103 121 67 180 118 86 43 167 84 153 122 111 142 77 132 181 26 115 130 8 50 120 30 55 83 124 123 47 75 54 56 138 48 100 157 109 104 144 98 39 18 74 97 80 155 36 182 92 102 149 15 57 173 117 125 179 90 128 113 35 85 82 135 69 133 64 91 127 93 116 5 96 79 19 178 71 81 66 126 21 164 32 11 94 62 33 42 152 49 70 34 20 45 51 6 110 1 3 156 129 25 22 168 12 4 88 38 10 137 65 2 13 37 16 9 78 89 63 17 > 33 1 -0.18 10 0.27 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.5 16 -0.15 17 0.12 18 -0.15 19 -0.15 2 -0.38 20 0.18 21 -0.15 22 -0.15 3 -0.81 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 5 -0.55 6 0.41 7 0.3 8 -0.14 9 0.27 > 7 > 6 1 2 acceptor 1 3 cation 1 4 donor 1 5 donor 6 17 18 19 20 21 22 rings 6 8 11 12 13 14 16 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 004303FC0000000E > 78.8449 > 30.488 > 10165383 225 18343300392915153948 10366900 7 18342449318494666756 11045977 3 18341893004334055816 11370993 144 18058172726454182873 11796584 16 17095241428242403467 12596602 18 17132117974528127283 12633257 1 17560792204341533143 12892183 10 18201728327694135793 13402501 40 18410292510190662514 13533116 47 18199187287671303983 13583140 156 18201997742423771701 13911882 115 18410582764291795382 14341114 176 18273498970271260552 14386348 63 18334297543907986629 14863182 85 18334871510373921166 15338160 23 17549805021628199968 15927050 60 17545612613571736284 17349148 13 14562812106026812600 1813 80 17095530565182626133 18681886 176 18042988612798318156 19784866 170 18412541011538302460 1979834 28 18341624727966048879 200 152 14201392763999538044 20626108 58 17241048815931436277 21033648 29 18059280016215160321 21069387 34 13046221620205992332 21315759 227 17676775391711345451 21315763 178 15791724200782348201 22122407 14 17060345111078592609 22224240 67 18271235118884512888 23557571 272 18259988145677192121 23559900 14 18189903010790025311 3004659 81 17386017177870020445 339767 52 17967529091002458153 350125 39 18340484461942104086 392239 28 17988641947121930002 394222 165 17170980302900618572 474 4 15626229013578521557 5104073 3 18338804390783886635 6442390 28 18340763836563970230 7288768 16 16769535413485947968 7471813 234 14562529570272165462 > 443.53 12.49 3.02 1.53 6.67 1.11 0.23 0.25 6.12 -0.11 -0.3 -0.39 0.18 2.79 > 907.353 > 258.6 > 2 5 10 $$$$