2997571 -OEChem-05072412333D 44 47 0 0 0 0 0 0 0999 V2000 -4.4955 2.0770 -1.7645 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 -2.5147 -1.8410 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 0.1554 -2.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 2.3822 -0.1739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0711 -0.4694 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5893 -1.5043 0.3843 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 0.6488 1.0244 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 1.2856 -1.1581 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -1.2134 2.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 -1.9738 -0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 -0.6701 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 -0.4752 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -0.3182 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 0.3119 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 -2.0711 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 1.5038 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 -1.9155 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1884 0.7778 2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 -1.3919 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 2.1551 -2.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 -1.6089 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 -0.6454 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9778 0.2904 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 -1.5704 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 1.5527 -0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -0.0841 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0983 2.4335 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4611 0.7969 2.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 2.0556 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4135 -3.1292 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7142 -2.0268 -1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 -2.7243 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9152 1.5782 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7262 -0.1660 2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6084 1.0020 3.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7979 1.9375 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5478 2.0363 -2.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 3.1939 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 -2.7389 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 -1.7383 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 -1.0607 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3050 3.4185 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9392 0.5030 3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3864 2.7415 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 14 2 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 19 1 0 0 0 0 10 21 1 0 0 0 0 10 39 1 0 0 0 0 11 21 2 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 2997571 > 0.8 > 3 173 126 177 102 115 160 70 161 46 82 179 17 163 110 73 172 170 169 185 120 165 134 119 45 42 49 108 139 183 117 180 1 47 112 76 81 61 130 77 111 178 182 84 25 150 74 39 48 146 79 166 175 184 153 75 23 124 144 62 142 83 181 167 162 107 103 106 113 187 133 151 32 148 131 78 171 101 63 67 123 114 118 138 125 27 36 29 80 157 33 135 41 92 145 50 143 55 147 96 116 66 58 21 168 59 140 44 40 30 90 22 122 89 26 159 68 53 24 99 56 98 57 54 129 43 141 149 8 132 121 128 7 65 136 109 14 69 105 176 137 28 35 152 31 174 64 13 104 154 19 15 5 127 186 51 2 158 52 16 155 6 164 20 4 38 156 37 60 85 100 72 88 18 71 34 97 87 9 91 10 95 86 93 12 11 94 > 36 1 -0.18 10 -0.49 11 -0.57 12 -0.24 13 0.29 14 0.71 15 0.32 16 0.69 17 0.04 18 0.3 19 0.57 2 -0.08 20 0.3 21 0.44 22 0.17 23 0.05 24 -0.11 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 32 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 0.05 7 -0.42 8 -0.42 9 -0.57 > 5 > 9 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 6 9 17 cation 5 2 11 21 22 24 rings 5 6 9 12 13 17 rings 6 23 25 26 27 28 29 rings 6 7 8 12 13 14 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002DBD4300000003 > 58.0188 > 45.787 > 10 15 18410862045310163179 10319926 262 14056992802733900159 105312 117 17489584572026792015 10554248 39 17987506018894063679 11062273 29 17058098692300033199 11135609 201 18336267954575963075 11475781 23 16988562403289226346 12390115 104 17704078383090356687 12422481 6 17895748504727003813 12616971 3 18187078442801805347 12661589 4 8213556892910413721 12975358 362 18051715260827801905 13075007 39 14996281448695084702 13627167 48 16271098008023798785 13782708 43 13695580049170412472 14211702 104 11314300629375196001 14251764 75 17606700268466870092 14747281 78 15840454518029636295 14840074 17 18341908359465014737 14950920 106 16515685524831628069 15183329 4 18273493494356938649 15188451 53 12252180814063483739 15238133 3 18412261766250615208 15338160 23 18338242673792644579 15348495 7 16877665651900744313 15513586 35 18117850021727717253 15530120 55 12966258610827181145 16989378 47 10375593775879304960 1768 23 18335715965141814757 18393751 57 18265624187512064611 19377110 9 18114183077170824571 20691028 202 18058737897269758345 20982279 24 15865731139812493672 21302155 148 18411982430067729029 22061861 79 13110964210655061473 2303208 19 14707201106841561090 23559900 14 17774725238515621846 23569914 152 14258009778999778845 249057 25 18262786488442771222 25269216 80 15984807273890382485 2748736 6 18201715103542682969 34797466 226 16558185046089736187 3680242 22 18259983773516756796 392239 28 16877948248037959915 397830 11 16298391292128056027 4258327 124 18413384342295980141 42767 28 12895063012356389029 437795 70 15051459271588341251 44249763 50 17203032076029848579 46194498 28 16198734955405707458 5104073 3 17386005139055857178 5219985 13 18201440225788726583 5951187 136 18270693081665588948 960060 61 13470687031499038255 9849439 229 18272932692198479831 > 555.03 19.72 2.85 2.21 3.61 0.02 -0.04 -14.88 5.97 1.63 -0.9 -0.96 -0.51 -2.98 > 1197.303 > 309.7 > 2 5 10 $$$$