67563485 -OEChem-04262402303D 57 61 0 1 0 0 0 0 0999 V2000 -7.0263 3.8933 1.0336 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 1.9281 -0.4370 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -0.2191 -1.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -0.0128 -1.7773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 2.8799 -0.1606 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1793 0.6182 0.9908 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -2.0323 -0.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4464 -0.8450 -2.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8689 1.8724 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3765 2.7008 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3634 1.6880 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 3.0120 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0161 2.7765 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1921 -0.3471 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 0.3987 2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -1.6027 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1134 2.6406 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0554 -3.2407 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 -2.5431 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -3.5858 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0768 -1.3190 -1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -4.0463 -0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -4.7939 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3685 -0.5861 -1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 -5.2397 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 -5.6096 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 0.3910 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 0.7182 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7126 1.6618 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 2.4522 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 3.2875 1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 3.1039 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 2.4639 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 3.6335 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 2.2082 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8911 1.6583 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 0.7681 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 2.2863 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5873 4.0169 -1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 1.9310 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 3.6865 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 0.0623 3.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6518 -0.3268 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.3407 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0579 3.4404 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0756 1.6771 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 2.7083 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 -2.4960 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -2.0537 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -0.6057 -2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -3.7697 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -5.0943 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1507 -5.8886 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8576 -6.5424 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 0.7927 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3053 2.4466 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 3.9861 2.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 29 1 0 0 0 0 2 32 1 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 M END > 67563485 > 1.2 > 1 9 186 182 66 138 18 96 169 166 183 181 5 23 60 73 189 102 125 170 148 115 107 179 119 154 124 111 162 25 173 153 191 105 131 176 117 163 31 17 77 86 30 104 27 11 114 7 152 139 88 12 83 41 137 24 140 178 136 3 172 15 190 68 130 109 116 194 112 95 14 165 35 164 37 149 157 67 193 59 134 141 143 79 132 151 29 61 122 92 184 43 51 121 129 76 38 16 22 144 84 192 158 52 74 167 156 81 48 180 161 93 113 110 78 146 46 150 133 145 34 187 85 42 33 142 128 65 195 54 159 135 28 20 62 174 118 147 71 47 70 185 155 108 55 90 168 4 101 21 72 123 177 49 53 50 19 8 126 188 103 91 45 175 127 64 80 69 6 39 75 120 40 63 58 94 82 99 13 57 106 98 171 100 89 97 56 26 2 32 160 87 10 44 36 > 37 1 -0.12 11 0.27 12 0.27 13 0.27 14 0.71 15 0.3 16 -0.24 18 -0.15 19 -0.15 2 -0.08 21 0.44 22 -0.15 23 -0.15 24 0.11 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.04 3 -0.57 30 -0.15 31 -0.15 32 0.16 4 -0.02 48 0.15 5 -0.81 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 7 0.05 8 -0.41 9 0.3 > 8 > 9 1 3 acceptor 1 5 cation 1 7 cation 1 8 acceptor 5 2 29 30 31 32 rings 5 4 8 24 27 28 rings 5 5 9 10 11 12 rings 5 7 16 18 19 20 rings 6 18 20 22 23 25 26 rings > 32 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0406EFDD00000001 > 58.5811 > 45.765 > 10190108 129 17764583218975859882 10937287 8 18411699885301042797 11505856 67 17831041352443705477 12107183 9 18261937614922948754 12156800 1 16543898099657252433 12293681 160 17905576129089119439 12788726 201 18050270768118658683 12954195 1 17973998755123327566 13533116 47 17830464878281248921 13583140 156 17831295005133435869 14713325 29 18050289460174617742 14849402 71 18194402191075798586 15142526 21 18411420605121335105 15439362 3 18340773654954186948 15448158 71 18127681626664185805 19311894 1 18191302882999364564 19319366 153 18270117907623138097 20739085 24 17979057298458039594 21033650 10 17987510588802517688 21057603 192 18124605429468148003 21120745 212 17470464283414888229 21344244 78 17477190645003763243 21756936 100 18269835466294427884 21796203 349 17534884309457697050 23845131 108 18334580122897443075 24941158 1 17903670413423111947 38570 142 18341623589821087676 4058900 60 18409725149648829885 474 4 18338790122712858525 474144 1 17913768311049029041 57634706 229 18339375161620149888 7097593 13 17692517928577849191 7288768 16 18411699915154967173 79837 15 18337952423305769257 9849439 229 18271231781521598185 9896288 288 18263933292255870443 > 632.6 12.42 8.12 1.73 5.56 11.49 -0.11 -27.03 1.82 -0.88 2.61 0.62 0.38 -2.9 > 1359.963 > 355.4 > 2 5 10 $$$$