67852973 -OEChem-04232413373D 72 75 0 0 0 0 0 0 0999 V2000 -1.6766 0.4024 -1.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8577 3.3323 -0.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -3.0773 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 -4.2674 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 -0.6616 -0.4713 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7095 0.2173 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 -2.0021 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9582 1.3899 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 1.1835 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -0.0867 -0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1815 -3.0391 0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6911 0.8530 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1926 -0.0890 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7162 -0.2980 0.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9601 0.0654 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4783 2.4649 1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 -0.8932 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6683 2.0970 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -3.1208 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9538 -0.6850 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 -0.1137 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2060 1.0475 -0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3308 0.3204 -1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9022 0.5535 1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1491 -1.3429 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4558 1.1452 1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 2.3274 1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5210 0.3601 1.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7679 -1.5364 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2461 1.6470 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 -0.3615 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 0.4604 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 2.4155 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 0.8106 -1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 -3.5580 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 0.0421 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 1.9973 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4540 -1.9624 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 -2.2873 -1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 -0.6278 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -4.0202 -0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -2.8048 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2145 1.8344 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6961 -1.0620 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5119 0.3105 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5346 -0.8504 0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 3.3938 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2421 -1.9645 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 -0.5918 1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -2.1553 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -3.8543 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1828 -0.3886 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9594 0.9621 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5613 1.7447 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4803 1.4583 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7379 0.0990 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7802 0.9451 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2502 0.3345 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6936 -0.7031 -1.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3316 1.3733 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7708 -2.0168 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4244 1.0601 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 3.1531 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8968 1.0315 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3375 -2.3532 -0.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 -0.0663 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 -1.4242 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 -0.1449 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 3.3398 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 -0.8973 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 2.5992 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 -3.3628 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 18 2 0 0 0 0 3 35 1 0 0 0 0 3 72 1 0 0 0 0 4 35 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 15 2 0 0 0 0 7 11 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 40 1 0 0 0 0 11 19 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 46 1 0 0 0 0 16 27 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 30 1 0 0 0 0 19 35 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 60 1 0 0 0 0 25 29 2 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 66 1 0 0 0 0 31 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 36 2 0 0 0 0 34 37 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 M END > 67852973 > 1.4 > 1 143 167 150 18 43 153 87 105 220 222 212 195 30 47 217 169 170 205 193 79 191 103 123 211 127 20 175 54 61 104 73 160 200 62 3 120 206 106 138 201 76 168 174 145 9 156 126 38 63 164 66 48 98 189 24 165 32 122 182 171 196 108 99 147 56 85 179 64 214 131 2 39 151 218 93 188 129 157 75 146 16 109 136 223 77 154 184 216 29 132 8 213 69 70 173 23 11 41 139 25 142 163 101 45 53 219 137 110 89 7 185 124 144 140 68 35 91 51 65 94 100 5 199 116 33 118 37 83 178 92 203 4 67 22 172 112 78 34 10 27 82 88 181 210 55 19 198 133 152 26 17 107 46 148 135 149 80 176 166 40 111 202 97 209 14 59 49 44 86 194 21 50 183 52 13 177 186 161 162 6 81 204 58 72 28 141 128 95 190 60 208 71 221 159 115 113 57 90 158 114 119 130 121 84 134 117 15 102 155 197 207 180 42 215 12 187 31 192 36 125 96 74 > 45 1 -0.36 10 -0.3 13 0.14 14 -0.14 15 -0.15 16 -0.15 17 0.14 18 0.57 19 0.06 2 -0.57 20 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.09 31 0.28 32 -0.15 33 -0.15 34 0.08 35 0.66 36 -0.15 37 -0.15 4 -0.57 40 0.15 46 0.15 47 0.15 5 0.05 6 -0.15 60 0.15 61 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 0.5 9 -0.09 > 13 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 12 22 23 hydrophobe 3 3 4 35 anion 5 5 6 8 9 10 rings 6 14 20 24 25 28 29 rings 6 30 32 33 34 36 37 rings 6 6 8 15 16 26 27 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040B5AAD00000001 > 88.7388 > 55.971 > 10 15 16343708750372523209 10162869 55 15482670208862996065 10533779 47 18188507808920053059 10580692 12 18408888417374416021 11181472 205 18187094944826176349 11534866 41 17676206879469275850 12098696 120 17894631444817859259 12373685 5 17989205954692815527 12522641 24 18131630097662634712 13165053 371 18413670218496720833 13811026 1 18187363204119503389 15289351 153 18186798077182418329 15347590 135 18272363188415031232 15840311 113 17989494017689824132 16067689 302 18338801114246916886 17852330 53 18201433616066050554 19301679 30 18334012753438628340 19315958 150 18411420634922427179 20554085 129 15052016744883622318 21792934 111 18408039628040593349 22149856 69 18410574020334700548 3178227 256 18334574685769474544 3525247 94 18410013278606580895 397638 5 18342741815291506137 439807 62 16081082693260305264 4874694 18 18412545431761555787 6126387 218 18409164416684497177 99344 41 18411140277265383139 > 732.98 39.91 3.57 1.49 107.38 3.08 0.13 -4.42 10.86 -10.2 -0.61 0.06 -0.57 2.3 > 1568.363 > 406.6 > 2 5 10 $$$$