67873743 -OEChem-04182420333D 76 79 0 0 0 0 0 0 0999 V2000 3.2120 3.5087 0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 1.8196 -1.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -2.4223 -1.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 -3.3425 -2.7652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -0.5209 -0.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5996 -0.0736 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 -1.6994 -1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9608 1.0852 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 1.3168 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 0.3129 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -3.0144 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -3.7075 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 -3.4240 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 -0.6008 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 1.7522 2.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9187 -2.1443 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 -3.0682 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9014 2.3845 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2276 0.0778 2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -2.6132 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -5.0654 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 1.2364 2.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3454 0.2505 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2036 -2.1221 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 -0.9691 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1175 1.5460 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 2.2346 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 -0.9247 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0605 0.2282 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8853 2.3298 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 -2.9709 -1.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 3.3356 -0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 0.9943 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4638 2.7945 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 1.9558 -1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 3.1961 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4672 0.8548 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 2.5044 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 2.9645 -1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3116 -1.7158 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7833 -1.5748 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 0.1256 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 -3.8401 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -3.1809 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 -3.7423 -0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 -3.4299 2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8585 -4.2551 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2212 -1.5015 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0095 2.6551 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 -2.2692 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 -4.0215 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -2.8806 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7138 -1.6638 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 -2.4617 0.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0079 -5.2916 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -5.8662 0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -5.0843 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 -0.3052 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0129 1.7463 3.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8599 2.1655 1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1892 1.3313 1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6586 -3.0303 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 -0.9715 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9159 -0.9194 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6042 1.1344 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1878 1.7210 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5331 3.2147 -0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 4.3071 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3356 0.1256 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 3.4110 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 4.0709 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -0.1110 -0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 1.8966 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 3.5604 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 3.5882 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 -2.3580 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 35 1 0 0 0 0 2 39 1 0 0 0 0 3 31 1 0 0 0 0 3 76 1 0 0 0 0 4 31 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 42 1 0 0 0 0 11 17 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 22 1 0 0 0 0 15 49 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 31 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 58 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 59 1 0 0 0 0 23 26 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 28 1 0 0 0 0 24 62 1 0 0 0 0 25 29 2 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 32 2 0 0 0 0 27 33 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 32 36 1 0 0 0 0 32 68 1 0 0 0 0 33 37 2 0 0 0 0 33 69 1 0 0 0 0 34 38 2 3 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 M END > 67873743 > 1.4 > 1 112 138 84 206 178 70 103 61 235 133 69 38 126 149 155 232 93 94 95 118 150 68 143 166 4 43 72 170 173 156 135 217 64 208 189 80 158 165 15 219 117 212 35 221 30 211 193 28 200 41 142 77 201 42 239 171 154 107 6 238 180 119 110 98 86 99 29 185 123 63 129 139 168 26 181 74 45 2 125 236 187 177 53 89 50 184 186 116 216 31 114 55 163 190 174 124 233 33 134 83 46 24 240 127 67 91 7 196 122 230 100 237 65 202 225 198 210 195 164 87 32 44 175 213 172 96 130 11 60 120 3 59 188 108 179 17 151 192 39 97 214 160 169 85 49 231 162 141 207 140 222 58 194 226 16 203 228 167 136 229 18 183 132 152 52 56 20 102 66 40 227 146 36 27 176 76 78 10 199 113 47 121 182 128 205 161 90 148 215 5 137 147 79 22 224 109 51 131 57 204 104 144 234 75 73 54 153 8 71 25 197 159 19 145 218 12 115 157 88 21 106 191 105 92 111 62 241 209 223 9 13 34 48 82 81 220 37 23 14 101 > 50 1 -0.57 10 -0.3 13 0.14 14 -0.15 15 -0.15 16 -0.14 17 0.06 18 0.57 19 -0.15 2 -0.36 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.09 28 -0.15 29 -0.15 3 -0.65 30 0.14 31 0.66 32 -0.15 33 -0.15 34 -0.29 35 0.08 36 -0.15 37 -0.15 38 -0.29 39 0.42 4 -0.57 42 0.15 48 0.15 49 0.15 5 0.05 58 0.15 59 0.15 6 -0.15 62 0.15 63 0.15 64 0.15 65 0.15 68 0.15 69 0.15 7 0.26 70 0.15 71 0.15 72 0.15 73 0.15 76 0.5 9 -0.09 > 14 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 12 20 21 hydrophobe 3 3 4 31 anion 5 5 6 8 9 10 rings 6 16 23 24 25 28 29 rings 6 27 32 33 35 36 37 rings 6 6 8 14 15 19 22 rings > 39 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 040BABCF00000001 > 87.7596 > 55.971 > 10462385 53 18341315731091984047 10653451 467 18267589005304329799 10864689 126 18048039571304992031 11136131 41 17539130966661656421 12128747 34 17775574125857777659 12422481 6 18340212984858220975 13383668 254 16772650296174646472 13751561 76 18269270154272816470 13811026 1 18408886227194179175 14017581 57 18127699224046914225 15320291 9 17614004418678197875 15361156 5 17896897631843349719 15684393 108 16154284952064677193 15968369 153 18272932691586063205 15968369 26 17251434519405035975 16112460 7 18197792007515935425 17913733 40 17988640791781014765 18608769 82 18334298635077814364 19301679 30 18045790250072902563 19611394 137 17980201881684071030 22019808 50 18131630118779607047 229767 44 18336550516733170379 3383291 50 18407754833902787249 354706 109 18341602695047662531 394071 54 17489303036888903548 397638 26 18410292493739183625 397830 11 18336818796954111520 437795 96 18409732867805677351 50742298 180 17824267231166392627 5080951 261 17750210604787968645 563151 74 17775281655849476813 > 774.14 21.05 5.9 2.1 3.46 4.03 0.32 -0.52 12.25 4.33 -2.14 -2.22 0.13 5 > 1650.766 > 429.9 > 2 5 10 $$$$