11048432 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 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -1 2 -1 5 -1 6 -1 7 -1 8 -1 19 1 20 1 21 1 22 1 23 1 24 1 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 25 26 26 27 28 29 29 30 19 20 19 20 21 22 23 24 21 22 23 24 19 25 26 20 27 28 21 25 29 22 26 30 23 27 29 24 28 30 27 31 28 32 33 34 30 35 36 1 1 2 2 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 13 15 27 31 1 1 26 13 16 28 32 3 1 27 14 17 25 33 3 1 28 14 18 26 34 1 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 0.3917 -3.5429 1.3758 -3.4282 2.8721 2.7264 -1.9144 -0.7288 3.231 3.0877 -0.844 -2.6157 1.0662 -1.5972 1.206 1.068 -1.01 -1.1373 0.935 -2.9559 2.5283 2.3857 -1.2759 -1.5225 0.6439 0.5251 -0.8979 -1.016 0.2605 0.1834 0.9297 0.7439 -1.2805 -1.4681 0.4378 0.3558 -0.8783 -0.8766 1.109 1.3075 1.2856 -1.7269 2.5781 -3.1486 1.3498 -1.6228 3.5175 -2.9333 0.02 0.1277 1.3559 -1.5057 1.3326 -1.3106 0.0886 0.1909 1.3286 -1.6267 2.5678 -2.5567 1.2453 -1.2186 1.2993 -1.1515 0.7266 -0.8744 2.1591 -2.1094 2.2013 -1.9864 1.0015 -1.2132 3.4286 1.2121 3.4234 0.8461 -1.9038 -1.7653 -2.5142 -1.9558 0.2836 0.4202 -0.8143 -0.8109 1.5427 1.0981 -0.5085 -0.3767 -0.9491 -0.8274 2.8986 1.0485 -0.7246 -0.5886 -1.464 -1.2277 0.8381 0.9515 0.5407 0.6536 -1.4142 -1.3405 1.3764 1.5576 1.0405 1.2087 -2.4634 -2.3715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A895F000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 163.0954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.73 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18270137771619560675 10948715 1 18193579932397820252 11578080 2 17915721257947111841 12423570 1 7888311775388705257 144361 1 18265027211572164380 16945 1 17987255475870553664 18981168 100 17773007921447725305 20691752 17 17387441032437885481 22112679 90 18119226592482811841 22344851 262 18049466994789641645 23419403 2 17192079553022241615 2748010 2 18263926523202925668 5845 1 14372710067272518724 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 487.18 3.97 3.19 2.75 0.15 0.01 -1.99 -0.24 0.14 1.21 2.24 -0.55 0.26 0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1083.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 5 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.52 10 -0.52 11 -0.52 12 -0.52 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 -0.53 19 1.03 2 -0.52 20 1.03 21 1.03 22 1.03 23 1.03 24 1.03 25 0.54 26 0.54 27 0.54 28 0.54 29 0.54 3 -0.52 30 0.54 4 -0.52 5 -0.52 6 -0.52 7 -0.52 8 -0.52 9 -0.52 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 17 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 15 17 25 27 29 rings 5 16 18 26 28 30 rings 6 13 14 25 26 27 28 rings 7 13 15 16 25 26 29 30 rings 7 14 17 18 27 28 29 30 rings 30 4 2 2 0 0 0 0 1 1