1712058 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 8 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 10 3 4 16 17 5 18 19 6 20 21 7 22 23 8 10 24 25 26 9 27 11 12 28 13 29 14 30 15 31 15 32 33 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 4 10 8 27 9 2 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 -0.4869 -2.6852 -4.1568 -1.7272 -5.0672 -0.2781 -6.5172 0.6384 2.0302 0.217 3.0147 2.3457 4.3382 3.6691 4.6653 -2.608 -2.3536 -4.4974 -4.2407 -1.8233 -2.0415 -4.7397 -4.9923 -6.6297 -7.151 -6.8834 0.3546 1.2658 2.7736 1.5792 5.114 3.9239 5.6957 -2.3431 0.145 0.0834 -0.7117 0.9543 -0.5913 0.8602 0.2732 0.3752 -1.5007 -0.3655 1.2115 -0.2682 1.3088 0.5689 -0.1637 1.1909 -0.9584 0.3992 -0.4092 -1.762 1.9991 0.6409 1.1962 1.4897 -0.1691 0.9809 -1.4148 -1.0214 1.794 -0.8443 1.9606 0.6446 -1.2159 -0.0375 0.386 0.8039 -0.4814 0.4023 -0.0323 0.874 0.4219 -0.6711 1.0627 -0.6409 0.6329 -1.0707 -0.4338 -1.088 0.0009 0.3403 1.4332 1.8551 0.7723 -0.4304 -1.529 1.0034 -0.6646 -0.1018 1.6492 -0.9846 1.8953 -1.1458 1.1287 -1.9012 -0.7685 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001A1FBA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.3416 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100836 57 18334298656531584001 10354089 29 17385444323358380937 10447042 23 11527947824769229553 12119455 92 18410008832175342719 13167372 99 18042120973512350181 14252887 29 12901542408192129545 14341114 176 17095245795960711005 14911166 2 17704074014163858096 15048467 5 16660369194694386564 15342168 16 16226905508872272460 17834072 8 18410863144426080326 18186145 218 17346881182291809035 187816 3 17203611492814017003 20279233 1 16343713170516077086 212847 35 18333448746332350112 22218785 32 17775007894491494847 23402539 116 17989479736528101357 23402655 69 18041281062486740652 23622692 88 13551478068699188563 2871803 45 14261357942034786693 3060560 45 17632571643649444197 3071541 37 18201159854075421623 33382 64 12463573989119315173 34934 24 18335982090554333600 4072396 5 18342448201871677034 4325135 7 18334857243352088263 449060 50 16153706531090377355 4990 188 16200149898242747013 5104073 3 17168424981858372064 522135 26 17821727226298743376 59682541 35 9439105534704916030 69090 78 15051733096769250404 76465 3 14476417971674541964 81539 233 18410573946797991015 8272917 22 18041277669104264498 8863177 126 9942648931018670077 9999458 23 17458063742205494482 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.82 12.1 1.48 1.07 15.43 0.32 -0.12 -5.7 -0.08 -0.19 -0.62 -0.45 0.28 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 606.061 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 178.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 14 12 26 7 6 31 8 21 28 19 15 30 24 11 5 10 32 29 13 25 4 20 16 27 9 18 17 22 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 18 1 -0.57 10 0.5 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 27 0.15 28 0.06 29 0.15 30 0.15 31 0.15 32 0.15 33 0.15 4 0.14 6 -0.12 8 -0.18 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 7 hydrophobe 5 2 3 4 5 6 hydrophobe 6 9 11 12 13 14 15 rings 15 0 0 0 1 1 0 0 1 1