15051717 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 40 41 8 8 8 8 8 8 7 7 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 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 23 24 25 25 25 8 11 11 30 14 20 24 23 24 9 10 14 12 15 10 11 26 12 27 13 28 29 16 18 17 16 19 20 31 32 33 34 35 21 36 22 22 23 37 38 25 39 40 41 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 9 7 10 11 26 3 1 10 7 9 12 27 3 1 11 1 2 9 13 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 40 41 1.9688 2.9996 3.4743 -2.0499 -4.5758 -2.5025 2.0385 1.1837 2.8222 2.7543 2.1311 1.9855 0.7507 2.359 -0.11 -0.3856 1.1501 0.5761 -1.1102 -1.678 -2.3863 -2.6699 -3.4204 -2.4591 -2.8462 3.6915 3.5821 2.702 1.3805 3.9139 0.2276 1.2515 1.085 1.4305 -0.3618 -0.8865 -3.6743 -3.1082 -1.9838 -3.1742 -3.6719 1.4435 -0.5074 -1.1865 -1.6215 2.133 -2.0483 -0.1686 2 -0.1038 1.0419 0.0396 2.2717 -0.6337 -1.0177 1.4741 0.158 -1.7509 -1.8279 2.231 -0.3548 1.7031 0.4151 2.4959 -2.4085 -3.7774 -0.7481 1.2441 3.0656 2.6357 -0.2656 -1.3762 -2.814 -1.6179 -2.3728 -2.3312 3.2408 0.0136 3.5052 -4.2653 -4.3784 -3.701 1.7166 2.409 -2.6876 1.0964 -1.153 -1.1603 -1.1555 0.6963 0.051 -0.8987 1.4047 -0.5006 1.5181 -2.2011 0.502 0.9477 -2.7159 2.1113 -0.1258 0.7566 -0.3003 0.1426 -0.9461 0.0086 0.4841 0.0499 -1.5639 -0.2592 -1.3388 2.1842 -2.2631 -2.4817 -3.7992 2.504 2.2806 -0.4636 0.0216 -1.2664 0.9448 -0.3686 1.1958 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00E5ABC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 101.1817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.568 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18261100890347231008 11582403 64 16978082905977510216 11640471 11 17095538274284704396 12202030 40 17632305591668366706 13140716 1 18187629324023966649 14142880 1 12331065387192960694 15664445 248 17758690231839841685 15852999 172 17773575183585143795 16945 1 18338235959903971952 17980427 23 18121748825197938296 1813 80 17903941176920827235 20600515 1 18195789800683418968 20645476 183 17096106700564261361 20691752 17 18123488316933212631 20775438 99 17772721954753310855 20775530 9 17630076873178528686 20905425 154 18120649394762532153 21285901 2 18200026399880255655 21330990 113 17044077707369222329 22889148 1 17900297197194856847 23419403 2 17418100901483609606 23557571 272 18271235118589270057 23559900 14 18338793421885844392 238 59 17060047134267493205 3060560 45 18046896096534535117 5262128 65 18192731143759790788 57527585 103 16834653710426610863 9999458 23 14925644251955800537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469.31 5.81 3.42 2.36 2.27 1.06 -0.81 -0.65 -2.16 3.76 -0.43 -2.46 1.3 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1030.14 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 250.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 41 7 16 39 19 45 15 44 17 14 31 28 6 22 12 23 5 8 30 42 27 20 34 13 38 18 3 2 29 37 36 25 26 11 9 21 10 35 4 40 32 33 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.26 10 -0.05 11 0.79 12 0.46 13 -0.17 14 0.57 15 0.1 16 0.03 17 0.06 18 -0.3 19 -0.15 2 -0.68 20 0.08 21 0.09 22 -0.15 23 0.42 24 0.66 25 0.06 26 0.1 27 0.1 3 -0.57 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.06 4 -0.23 5 -0.57 6 -0.57 7 -0.36 8 -0.49 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 1 8 11 13 15 16 rings 6 15 16 19 20 21 22 rings 7 1 7 8 9 10 11 12 rings 25 3 0 3 0 0 0 0 1 1