53316195 -OEChem-04232422333D 65 69 0 1 0 0 0 0 0999 V2000 4.6816 3.4250 2.3888 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5244 -2.5174 0.5077 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -2.5763 -1.1060 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 -3.9932 0.5300 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8588 -2.9510 0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 -2.8500 -1.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1555 4.7957 -0.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 5.2134 0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 -2.1499 -0.5921 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9547 -0.2811 -1.7403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -0.5587 -1.7878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -0.7118 -1.2952 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2127 -2.7754 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -2.1083 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 -0.9771 -1.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 -2.7257 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 0.3324 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -1.7404 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -4.1904 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 0.6003 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -2.6780 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 -1.7243 1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 1.8267 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 0.9853 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 0.6364 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1708 -0.8341 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 -0.8019 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5831 2.7148 -1.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1956 -2.6845 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 1.9425 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8072 1.5935 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 0.0884 2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 2.0705 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7684 3.8272 -0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 0.1046 2.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 4.0657 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 2.2465 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0325 3.2048 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5888 5.6708 0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 -3.5149 1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8948 -0.7270 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -3.6192 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8936 -3.0547 -0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -1.1145 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 -4.8101 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 -4.2010 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -4.6945 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 0.7233 -3.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 0.4829 -3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 0.7884 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 0.1378 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0878 -0.8601 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0268 -0.7702 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 2.5463 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 2.4471 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8677 1.8202 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 0.7855 3.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 1.3749 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 0.8218 3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9693 3.3953 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 6.6647 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 5.7502 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 -4.4711 0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9335 -2.8175 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 -3.6901 2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 21 2 0 0 0 0 7 34 1 0 0 0 0 7 39 1 0 0 0 0 8 36 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 28 2 0 0 0 0 23 33 1 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 25 31 2 0 0 0 0 25 51 1 0 0 0 0 26 32 1 0 0 0 0 26 52 1 0 0 0 0 27 35 1 0 0 0 0 27 53 1 0 0 0 0 28 34 1 0 0 0 0 28 54 1 0 0 0 0 30 37 2 0 0 0 0 30 55 1 0 0 0 0 31 37 1 0 0 0 0 31 56 1 0 0 0 0 32 35 2 0 0 0 0 32 57 1 0 0 0 0 33 38 2 0 0 0 0 33 58 1 0 0 0 0 34 36 2 0 0 0 0 35 59 1 0 0 0 0 36 38 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 53316195 > 1.2 > 1 130 205 127 31 80 189 94 138 113 159 122 73 217 49 125 104 192 75 212 109 2 195 178 116 160 196 171 45 24 47 108 78 172 48 134 115 118 132 151 170 42 98 156 61 165 175 112 70 208 88 187 153 139 34 69 25 82 89 143 86 135 174 119 20 63 200 53 133 46 149 77 93 177 111 14 72 10 144 55 203 52 211 102 128 215 64 129 79 54 136 30 50 186 87 59 83 148 182 213 210 184 8 124 57 4 84 11 179 216 158 92 106 141 173 185 51 204 194 5 105 190 7 58 206 131 62 183 152 95 41 180 157 35 9 202 110 21 140 198 117 16 44 28 22 97 188 161 126 26 214 67 146 100 17 6 39 120 18 169 201 103 168 176 154 29 19 65 114 142 56 181 71 74 96 147 167 123 32 85 81 76 145 107 163 193 155 162 36 197 207 66 191 90 121 15 99 209 60 68 137 12 40 37 164 101 43 150 38 3 33 199 13 91 166 23 27 > 52 1 -0.18 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.14 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 1.16 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 -0.15 36 0.08 37 0.18 38 -0.15 39 0.56 4 -0.34 40 0.28 44 0.4 5 -0.43 50 0.15 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 -0.57 60 0.15 7 -0.36 8 -0.36 9 -0.52 > 10 > 10 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 15 cation 5 7 8 34 36 39 rings 6 17 24 25 30 31 37 rings 6 18 22 26 27 32 35 rings 6 23 28 33 34 36 38 rings 6 9 10 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8A6300000001 > 112.8255 > 50.903 > 10006869 2 18340193142483834423 11445158 3 16270550476470330964 11578080 2 18411419497183049817 12156800 1 17681514252467146033 13140716 1 18336255744010522326 13692114 37 17975690598512707713 14020679 6 17691127032961694704 14725015 67 17834663912191622209 15444296 121 17976260128545638302 15968369 153 18200574935421900964 17974551 9 17976260140903149724 17980427 23 17913791654401529969 19319366 153 17040914266060610268 20764821 26 18335427811511934164 3380486 145 18336001817291515297 469060 322 17983273096273277021 5171179 24 18341328903799209238 56638632 10 17766270260422607669 6004065 56 18049432949201792663 9981440 41 18051373445332335368 > 764.81 9.1 7.51 2.21 5.34 6.16 0.42 -4.48 3.31 -1.64 0.78 -0.62 0.53 2.87 > 1672.465 > 417.4 > 2 5 10 $$$$