3563955 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 17 16 8 7 7 7 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 21 9 12 10 11 12 15 6 10 11 23 10 13 14 11 24 25 16 19 26 20 27 17 22 18 23 18 28 29 21 30 21 31 32 33 34 1 1 1 1 1 1 2 1 2 2 3 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 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 5.7405 -3.4788 -0.0452 -2.4891 0.7768 -0.4921 -2.797 2.1401 -2.2195 0.9889 -0.9335 -2.7162 2.1387 3.2547 -1.9078 -2.368 -1.5339 -1.7718 3.2521 4.368 4.3668 -1.6692 -2.6047 -2.1023 -2.6053 1.289 3.2775 -1.069 -1.4862 3.2371 5.2296 -0.6 -2.0161 -2.2082 -1.8629 1.1625 1.0208 -1.2316 2.8493 3.1472 0.9816 0.7634 1.7915 1.6035 2.0514 -0.3612 -0.5561 1.2707 -2.4135 -0.6626 -2.7864 -1.8886 -1.3683 0.4583 -0.8611 -3.3528 0.245 1.0895 2.7237 -0.9868 2.296 -3.7456 -2.1601 -2.3947 0.8669 -3.5659 -2.9233 -4.2915 -0.5367 0.576 1.0413 1.142 0.0487 0.5092 -3.1622 0.1595 1.74 0.3827 1.081 0.1175 0.6118 -0.5084 0.8371 -1.2046 -0.4439 -1.4786 0.3964 -0.7238 -0.2715 1.9718 -2.2852 2.5721 2.1655 1.1355 -0.8695 -0.645 -2.492 0.754 -1.2456 2.0704 2.9174 1.8093 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003661B300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.7415 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 11658094744126829780 12553582 1 18339918225942913096 12788726 201 18199183975845603712 15664445 248 16522142106297302599 16752209 62 18198042703950010953 17809404 112 17984677147205772450 20291156 8 18270969071303715992 20775438 99 16834832192040272727 21315764 21 17389354079327256726 21634736 98 18337964479933103280 21860390 5 8900974315717277295 23559900 14 18413109472778932944 23728640 28 17775570818944027023 238 59 17116596374372521463 3027735 51 17488734563222378919 3411729 13 17194627164857045457 484985 159 18411141294608201318 6138700 20 18270403776662121867 6287921 2 17318182975160962357 6438718 38 17774453689033348953 70251023 43 17909820277983958471 9953998 17 18129934578314376154 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 453.26 8.26 3.59 1.95 12.82 0.64 1.22 2.8 1.98 -1.55 -1.41 -2.61 0.18 0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.02 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 257 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 65 63 23 17 67 60 42 68 5 25 9 69 59 27 49 7 35 70 48 36 58 21 40 12 46 28 10 4 64 19 50 47 44 53 38 14 15 39 62 16 20 55 24 52 3 8 34 2 32 11 66 43 54 45 51 37 33 41 22 26 13 29 56 71 61 6 57 30 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.43 11 0.3 12 0.41 13 -0.15 14 -0.15 15 0.17 16 0.07 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 0.18 22 0.14 23 0.48 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 30 0.15 31 0.15 4 -0.62 5 -0.34 6 -0.34 7 -0.56 8 0.05 9 0.41 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 5 1 4 acceptor 1 7 acceptor 5 3 5 6 10 11 rings 6 4 12 15 16 17 18 rings 6 8 13 14 19 20 21 rings 23 0 0 0 0 0 0 0 1 1