68439737 -OEChem-04252411573D 50 52 0 1 0 0 0 0 0999 V2000 0.8015 0.4130 1.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 -1.7577 0.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0645 0.0612 -0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -0.5772 0.0186 N 0 0 2 0 0 0 0 0 0 0 0 0 1.6864 0.8441 -0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 0.7046 0.3133 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7550 -0.4464 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 2.0179 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 1.8448 0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 0.6592 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -1.7110 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3086 -1.5692 -0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -3.0238 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 1.1263 -1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 0.6778 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7503 0.8056 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7493 0.1126 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 0.1305 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -0.9052 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 1.1915 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 -0.8444 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 0.1941 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 1.2291 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3975 -1.1773 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 0.4696 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -0.3217 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -1.3603 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3616 2.8055 0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7623 2.3749 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 2.7623 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 1.6934 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 0.8813 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9232 0.6252 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5477 -1.7267 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6494 -1.4226 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 -0.7854 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7853 -2.4956 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -3.0379 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2609 -3.2150 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8717 -3.8695 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 1.1636 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 0.3553 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 2.0974 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 1.4411 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -0.5408 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -1.7342 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 2.0220 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 2.0476 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2145 -0.9901 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7414 -1.8949 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 3 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 M END > 68439737 > 0.8 > 3 85 147 145 35 9 77 139 172 67 159 58 55 31 74 57 176 54 117 20 89 164 144 92 96 113 152 73 182 60 84 45 178 12 173 7 132 150 148 70 26 103 160 169 69 129 21 133 168 141 161 68 79 175 118 138 8 36 100 23 30 110 50 82 104 125 14 99 32 15 4 140 10 49 47 177 181 37 51 135 40 25 34 53 27 121 1 28 18 124 157 112 87 61 180 91 56 46 137 43 78 109 24 143 174 149 154 120 16 114 136 134 130 97 66 101 76 171 165 75 65 44 48 93 108 11 128 111 52 151 81 22 163 39 95 115 29 13 122 19 156 158 2 102 59 131 86 5 167 62 72 146 116 170 6 162 179 42 119 155 90 126 105 17 38 107 94 127 71 83 123 98 153 106 80 166 33 64 88 63 142 41 > 25 1 -0.57 10 0.27 11 0.27 14 0.3 15 0.62 16 -0.14 17 -0.18 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.56 3 -0.36 4 -0.81 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.66 6 0.3 7 0.27 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 11 12 13 hydrophobe 5 2 3 21 22 24 rings 6 18 19 20 21 22 23 rings 6 4 6 7 8 9 10 rings > 24 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 04144EB900000003 > 60.8114 > 40.751 > 10066227 49 18412825755080441199 10299344 5 17988928881466199707 106641 1 17346873439484041634 10670039 82 16588303843586949829 10693767 8 18041554725140253330 11135609 99 18272652359783251390 11315181 36 18410295844014062689 11524674 6 16988845012570379119 117089 54 17556031195426468022 11719270 70 17489588943770716902 12166972 35 18409171025642776757 12516196 113 18272650168585019624 12616971 3 15554440825517199921 13073987 5 18202566172112242353 13533116 47 18201720656945634504 13540713 4 16155424067269937056 13668630 136 18272091565554999398 13685833 64 18413109454939277574 13782708 43 18272647952703173975 13885169 127 18341895152503804809 14251757 52 10665225955819662694 14848160 23 18412825789265586373 14849402 71 13326272840906912714 15183329 4 17530964657250648338 15352257 5 18411138043328371343 15475509 35 17846490401663542090 15716309 27 17917993893248146749 17134984 74 18334295362397735162 17844677 252 18412550902790313512 18681886 176 18040993007641556577 19377110 9 15841560651663539039 20157964 124 18412263982580860240 2026 5 18341332184558871855 20281389 69 9943813287392182907 20567600 75 18335700520396992980 21033650 10 17313386652370114725 21150785 3 17749113305094269060 21344244 78 17703218543685890416 21521239 73 18334856117042236138 21623969 137 17917998273582285983 21641784 216 14490751204932626598 22061861 79 18410573980872308262 2215653 11 18113622270389792098 22224240 67 12391510875821779325 22956985 138 16269422300905788414 2297311 6 18260828207580064133 23081809 10 17704079494568865657 23522609 53 17416150449450161457 23536379 177 18412545409801097817 23559900 14 18337386158313108241 23569943 247 17824820036264668458 23576562 1 15141545668955349455 29717793 49 17967535691913784604 3004659 81 18333730208824650330 34797466 226 18261110819773802344 4073 2 18115310106532526306 4098825 35 18339362968487292233 445580 126 11242258489652647670 465052 167 18059859442074000886 531348 171 18272365335739916373 5718773 13 18265895749341019082 5758199 1 12967127220538197516 59682541 35 13110952146018444262 59682541 52 18261394429924031610 59755656 215 17821444647025106635 6438161 24 18187920648041025898 6441014 3 17332527866068933670 > 466.34 22.13 2.12 1.07 9.86 0.96 0.07 10.37 -4.03 -3.4 -0.08 0.14 -0.19 1.31 > 981.173 > 263.5 > 2 5 10 $$$$