49795607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 6 8 8 9 9 9 10 10 11 11 12 13 14 14 14 15 15 16 17 18 18 19 19 19 20 20 21 21 22 17 5 32 7 8 24 7 16 6 7 23 10 11 15 16 12 13 14 12 25 13 26 27 28 19 29 30 17 18 31 20 21 33 34 35 36 22 37 22 38 39 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 5 2 6 7 23 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 3.2618 -1.8738 0.7806 0.6311 -1.2936 -2.3183 0.0281 1.9369 -4.1869 -2.6409 -2.9302 -3.5754 -3.8644 -5.185 2.9855 1.8216 3.6472 3.3294 -4.5384 4.6527 4.3353 4.9968 -1.1427 0.5264 -2.177 -2.6889 -3.8176 -4.3325 -5.9414 -5.7325 2.5323 -2.8241 2.8244 -4.02 -5.3009 -3.8083 5.1784 4.6029 5.7795 -0.5387 -3.3059 -0.7314 -2.4658 -2.0785 -0.9529 -1.7906 -0.7312 1.0962 -0.4872 -0.394 0.5371 0.6306 2.1922 0.2503 -1.8106 0.4159 1.0439 3.575 1.3749 2.0026 2.1683 -2.2557 -0.0697 -0.9158 -0.7463 0.8915 1.0591 2.1307 2.0627 -2.154 -3.3 0.9333 3.7535 4.3506 3.6846 1.5173 2.6209 2.9152 2.3554 -0.0323 0.3053 -1.0735 0.4663 0.299 -0.1204 -0.4227 -0.0062 -0.9758 1.4211 -1.1283 1.2686 -0.1694 -0.2514 -1.2667 0.9654 -1.346 -0.1457 1.0878 -1.2236 -0.0068 1.5391 1.0273 -1.8601 2.4203 -2.1268 2.1509 0.623 -1.1114 -2.005 0.1738 -2.3029 0.8024 -0.268 -0.9547 2.0286 -2.0755 0.0883 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F7D21700000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.5306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18060422442918475568 105312 117 18342459287382442118 10928967 22 9511452342808373661 11370993 144 16009569318554063782 11543360 7 14261353578511381826 11552529 35 16445608331529077954 12107183 9 18189320296041062994 12363563 72 8070034354386194950 12403259 415 18339939150712758359 12633257 1 15430049763593906977 12788726 201 17975683201867517443 12892183 10 16805322218798607722 13583140 156 17095516348571538523 13965767 371 18040432166279272302 14251764 30 11314302790086799568 14251764 38 18122626054966873329 14251764 75 18056488257735485001 14294032 229 18272096058433714727 14341114 328 17095530642333800876 14347424 109 11386380214426018047 14468879 13 18335711507456060297 14848178 5 10087652455179168724 14848178 96 18272375226205826993 14950920 106 16660641903358535896 15163728 17 18411142428373448831 15342168 16 18410014299990418557 15475509 8 13110960882878340417 17780758 139 13479394085838972572 17834072 32 18408888446801000645 1813 80 11169911645824524034 18186145 218 16629693975668193930 193927 3 10953457427166747240 20281475 54 9655576326886963815 20715895 44 18046900490333889329 21054139 6 11671793676226805044 21401589 2 18334301955161465377 21864079 5 18408326570684225485 22393880 68 16774071895055719428 22950370 63 9367341578627050875 23379529 103 8934999286991184584 235170 7 15626222416213745381 23559900 14 18201441312057249710 27216 239 18187936113917259747 2838139 119 18342168990543236468 3004659 81 11959733754604971960 312425 83 15410074884212681952 316301 35 9222936054809513900 341906 21 18270390719845478320 474 4 18341612573161128407 5486654 36 10665221532346011967 57724786 102 18260546684709769308 633830 44 18334572434658141334 6669772 16 8933553430081887442 7064713 232 18334013899609470828 7808743 9 18337675316284574240 960060 61 12247669478999553209 9849439 229 18337952286431623465 9981440 41 18411134761994573627 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 438.79 11.68 3.28 1.57 1.1 0.38 -0.5 11.8 -1.08 2.13 0.65 -1.17 -0.15 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 944.25 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.6 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 6 164 14 151 74 33 181 178 13 105 167 135 126 103 137 152 114 66 129 75 175 68 93 82 107 121 15 23 65 172 54 43 161 24 131 163 180 123 165 142 49 156 57 162 136 177 18 29 25 124 108 171 146 110 83 139 119 97 50 101 89 134 92 91 48 153 127 96 81 141 148 22 157 138 88 174 11 145 99 169 160 51 53 20 116 106 46 26 132 170 150 176 40 87 39 168 4 62 95 158 147 35 149 41 21 84 79 16 102 60 115 144 125 94 154 155 104 133 76 85 55 58 159 34 3 38 17 100 12 173 69 77 28 130 52 8 36 182 109 47 128 90 63 113 166 42 71 143 120 111 70 72 140 98 5 7 117 78 19 9 32 86 80 73 179 1 112 122 56 67 31 59 10 45 118 64 27 44 61 37 30 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.05 16 0.08 17 0.18 18 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 3 0.03 31 0.15 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.6 6 -0.14 7 0.01 8 -0.2 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 donor 3 3 4 7 cation 5 3 4 7 8 16 rings 6 15 17 18 20 21 22 rings 6 6 9 10 11 12 13 rings 22 1 0 1 0 0 0 0 1 2