67874337 -OEChem-04192411213D 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 0 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 > 67874337 > 1.4 > 1 138 128 28 118 68 148 71 167 39 154 116 223 109 192 231 227 103 149 235 89 30 67 94 144 211 11 176 213 130 182 134 233 78 197 226 199 96 169 23 102 84 131 51 161 93 193 243 113 35 64 119 179 105 48 75 153 58 163 228 238 126 127 162 76 43 57 110 74 152 186 115 98 99 222 204 33 137 19 41 173 178 53 234 215 160 221 38 146 108 47 141 168 62 27 177 183 123 85 60 203 22 159 32 166 164 26 5 187 107 150 205 172 55 34 208 14 66 132 83 111 42 15 242 212 180 140 114 82 37 236 190 165 184 175 72 81 229 92 188 158 77 36 200 80 2 54 45 191 65 125 56 3 147 202 20 46 156 59 207 121 196 171 155 133 49 44 210 145 241 100 6 9 195 73 170 151 142 232 220 181 157 52 24 7 143 88 104 206 240 185 101 214 86 122 70 40 139 61 120 21 106 174 12 112 63 129 136 91 90 97 124 194 218 79 17 189 201 217 198 18 237 16 87 135 10 95 117 13 4 50 219 8 230 225 216 69 31 209 25 239 29 224 > 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 > 1 > 0 > 0 > 1 > 1 > 040BAE2100000001 > 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 $$$$