54383275 -OEChem-05062401483D 46 48 0 1 0 0 0 0 0999 V2000 -2.2733 -0.3476 2.3292 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 0.8159 -1.2179 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 -2.3231 -1.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3623 -0.1524 -2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0111 0.8332 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 2.1473 -1.3593 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -0.9168 1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1662 -1.7819 -1.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -2.8011 0.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3487 -0.3845 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6588 -1.2630 -0.3591 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -0.1973 0.7708 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7440 -0.1997 0.0826 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7908 0.3557 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 -1.4739 0.2467 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8114 -1.5318 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7049 1.8850 1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -0.1308 2.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -0.9980 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -0.8206 -0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6246 0.5799 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -1.8995 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2034 1.6133 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 0.8308 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7233 2.8976 -0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 2.1150 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 3.1484 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7774 0.7410 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -1.1851 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 -2.3339 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8314 2.2807 1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6011 2.3520 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 2.2319 2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 0.2544 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 -1.2246 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 0.2072 3.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 -1.3123 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6657 0.1824 -3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6283 1.3562 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 -0.9469 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.4311 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8992 0.0474 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 3.7024 -1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8154 2.3114 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8304 -2.4880 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0683 4.1485 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 3 16 2 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 7 19 2 0 0 0 0 8 22 1 0 0 0 0 8 45 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 M END > 54383275 > 0.8 > 1 212 10 171 211 80 209 114 64 215 67 84 188 214 206 145 103 213 90 174 194 96 68 29 156 204 210 182 139 128 123 198 196 195 55 91 3 77 100 94 148 71 131 167 95 199 155 189 190 121 140 19 42 118 165 137 59 92 82 202 183 158 51 170 150 130 147 134 143 173 93 151 169 86 65 192 201 49 181 207 104 56 179 4 132 191 154 43 144 50 193 111 208 11 157 13 176 45 203 160 89 66 205 101 138 197 97 57 166 108 12 32 79 83 175 28 162 105 161 133 88 159 75 106 61 8 47 46 117 120 30 24 141 180 125 14 178 7 152 184 81 58 87 21 39 15 113 112 76 31 63 48 168 110 142 107 119 164 69 124 146 85 127 33 37 40 74 52 70 20 149 60 27 126 9 53 187 109 78 44 185 38 186 200 26 98 102 115 129 23 34 35 116 163 172 177 17 72 135 18 62 153 5 122 73 36 6 22 54 25 136 16 2 99 41 > 34 1 -0.45 10 -0.59 11 -0.65 12 0.44 13 0.3 14 0.23 15 0.28 16 0.58 19 0.57 2 1.24 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 37 0.37 38 0.5 39 0.5 4 -0.77 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 46 0.15 5 -0.77 6 -0.7 7 -0.57 8 -0.65 9 -0.57 > 6.8 > 15 1 11 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 14 17 18 hydrophobe 3 8 9 22 anion 4 10 12 15 16 rings 4 2 4 5 6 anion 6 21 23 24 25 26 27 rings 7 1 10 12 13 14 15 16 rings > 27 > 1 > 3 > 0 > 0 > 0 > 1 > 4 > 033DD2AB00000001 > 34.5638 > 80.211 > 10319926 262 16515400772409762184 10498660 4 18130790130713610608 10763959 59 18264211313920444076 10928967 22 9510920166469662664 11405975 8 18411987970586389370 11545043 162 17095533854774055618 12166972 35 18059290951196289474 12403259 415 17967542263282208723 12616971 3 17845943935187415139 12788726 201 16557928739768990000 13583140 156 18114187376322370219 13590594 115 18265341599711712192 14251764 38 18261954055051111309 14848178 96 18339644550832929936 15081414 286 18335994142132651412 17349148 13 17489307438792485990 17844677 252 18335706009507680163 20511986 3 18058432335731089204 20554085 129 15647593590169821405 21033648 144 18411703213969301806 21033648 29 17603588529809938341 21315763 76 18340195388651730200 21864079 5 18186792591300607104 22122407 14 18265906752767481673 22907989 373 17489311944476858791 235170 7 13326852210440521944 23557571 272 14333400130452350387 23559900 14 16950850193527936874 268830 7 18271534117053614945 2838139 119 18044359549353587109 474 4 18263647419569940338 5081480 168 18196114191263079532 508706 21 17604425189582319717 543368 44 17845654875414822625 57724786 102 18341627996425631520 633830 44 18201170853360014147 7237137 82 17916578890545244455 90127 26 18186802452624652955 960060 61 12679198093545751088 > 512.3 13.8 2.92 1.97 0.67 0.71 0.22 5.72 -0.58 4.43 -0.53 -3.09 0.14 0.04 > 1060.126 > 295.1 > 2 5 10 $$$$