68873118 -OEChem-04262403563D 76 81 0 0 0 0 0 0 0999 V2000 -2.2914 -2.2050 -2.8194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 3.7189 -0.3462 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2189 -0.4239 -1.5880 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8806 1.7391 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 2.6537 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 4.3856 -1.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -3.4658 -0.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 6.2131 -0.2198 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 4.6884 0.3784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 -2.5061 -0.7025 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 -4.4743 0.8695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3687 -4.4866 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 4.9357 0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 5.6184 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 3.0746 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -2.4332 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9283 -0.3802 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -1.0527 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -3.1538 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0386 1.0361 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 -3.1648 -0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 1.9815 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9760 3.6602 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0061 -1.0828 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8977 -2.4556 0.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1873 3.0357 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0814 1.8695 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 -2.7444 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 5.0714 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 1.4738 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1677 3.1526 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 3.1681 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1420 2.0593 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 4.0588 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8766 3.9138 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 -2.4023 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -3.3247 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -3.2203 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4658 -5.0689 0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 -2.6403 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -3.5624 0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 -2.8236 0.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 -2.6075 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5475 -1.5966 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1904 -3.4170 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 -1.3952 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5282 -3.2155 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8757 -2.2049 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5589 5.6749 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 4.4317 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 6.1108 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 6.3866 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -0.4985 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 3.7142 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 1.5138 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 4.5167 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 -0.5862 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7555 -2.9823 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -1.8801 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 1.5859 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 0.6225 2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 3.6089 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0519 4.0813 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0697 1.6630 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 5.0589 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 2.9342 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 -1.9503 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1123 -3.5894 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4031 -6.1327 0.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 -4.0211 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 -1.8535 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 -3.4545 1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7848 -0.9588 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9341 -4.2092 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2995 -3.8458 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9171 -2.0476 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 46 1 0 0 0 0 4 20 1 0 0 0 0 4 26 1 0 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 8 29 2 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 9 54 1 0 0 0 0 10 21 1 0 0 0 0 10 28 1 0 0 0 0 10 59 1 0 0 0 0 11 19 1 0 0 0 0 11 39 2 0 0 0 0 12 21 2 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 53 1 0 0 0 0 19 25 1 0 0 0 0 20 27 2 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 23 31 2 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 32 2 0 0 0 0 26 34 1 0 0 0 0 27 32 1 0 0 0 0 27 60 1 0 0 0 0 28 36 2 0 0 0 0 28 37 1 0 0 0 0 29 35 1 0 0 0 0 30 33 2 0 0 0 0 30 61 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 3 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 40 1 0 0 0 0 36 67 1 0 0 0 0 37 41 2 0 0 0 0 37 68 1 0 0 0 0 38 40 2 0 0 0 0 38 41 1 0 0 0 0 39 69 1 0 0 0 0 41 70 1 0 0 0 0 42 43 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 44 46 1 0 0 0 0 44 73 1 0 0 0 0 45 47 2 0 0 0 0 45 74 1 0 0 0 0 46 48 2 0 0 0 0 47 48 1 0 0 0 0 47 75 1 0 0 0 0 48 76 1 0 0 0 0 M END > 68873118 > 1.6 > 1 22 55 74 72 46 170 33 135 120 39 42 146 103 172 37 119 32 13 159 171 15 59 148 173 58 165 149 20 163 111 10 141 168 93 67 99 134 167 157 56 144 81 161 169 85 17 158 108 100 125 114 31 152 25 147 63 62 132 77 91 16 151 123 160 28 154 34 57 127 138 139 140 48 102 80 117 145 116 65 2 30 45 94 162 122 90 112 66 133 88 153 19 143 70 82 118 95 96 98 107 92 5 126 64 8 41 38 60 155 87 137 51 86 24 156 142 105 83 36 166 35 109 129 43 78 113 53 106 150 164 27 69 84 49 73 124 104 101 71 76 121 44 29 136 115 3 54 7 131 9 89 26 50 40 61 23 68 18 75 128 14 47 110 79 130 97 4 21 52 12 6 11 > 69 1 -0.18 10 -0.6 11 -0.62 12 -0.62 13 0.11 14 0.3 15 -0.01 17 0.05 18 -0.15 19 0.31 2 1.2 20 0.09 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 0.1 29 0.62 3 -0.19 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.11 35 -0.14 36 -0.15 37 -0.15 38 0.08 39 0.47 4 -0.28 40 0.18 41 -0.15 42 0.42 43 -0.14 44 -0.15 45 -0.15 46 0.19 47 -0.15 48 -0.15 5 -0.65 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 73 0.15 74 0.15 75 0.15 76 0.15 8 -0.57 9 -0.73 > 13 > 15 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 10 12 21 cation 3 11 12 39 cation 5 4 20 26 27 32 rings 6 11 12 16 19 21 39 rings 6 15 22 23 30 31 33 rings 6 16 17 18 19 24 25 rings 6 28 36 37 38 40 41 rings 6 43 44 45 46 47 48 rings > 48 > 0 > 0 > 0 > 1 > 0 > 1 > 6 > 041AEB9E00000001 > 129.1408 > 76.316 > 11146346 40 17909513437351560551 11331860 1 18338520845401486328 14017579 70 17622716936148890056 15320467 1 18194403522911143288 15538507 32 18193555572071473553 15569901 51 18337673005866449968 15773879 53 18342741797124556918 15781502 589 18342745130283247462 16628084 112 18409443726074550733 18738133 686 18338215138424423264 21133410 58 17974558105710221116 57676310 18 18411981368909951345 636783 205 18410577314152077813 > 936.99 22.17 10.96 1.33 3.19 9.98 0.58 -8.7 -3.31 -3.29 -0.88 1.5 -0.63 -2.44 > 2037.227 > 515.9 > 2 5 10 $$$$