11227236 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 17 9 9 9 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 26 27 28 29 30 30 30 31 31 34 34 35 35 35 36 36 37 38 38 39 39 40 40 41 37 32 32 32 33 33 33 16 34 67 36 69 16 21 26 27 30 35 27 29 15 16 17 18 19 20 42 43 44 45 46 47 22 48 23 49 24 29 25 33 25 32 28 31 50 51 52 53 28 54 55 34 56 57 37 38 36 58 59 60 61 62 63 39 40 64 41 65 41 66 68 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 34 9 30 36 58 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 0.7693 -2.7588 -4.9177 -3.686 -5.3958 -5.639 -6.8559 0.7638 7.6607 8.0348 0.3078 5.4874 4.0244 -1.4464 -2.5791 -0.0302 -1.5375 -1.565 -3.5364 -2.6517 1.633 -4.5663 -3.6816 1.8294 -4.6389 -0.6076 4.1758 3.1219 2.7535 6.6333 0.7098 -3.7595 -5.5906 6.9617 5.687 7.8087 0.158 0.1838 -0.92 -0.8941 -1.446 -2.375 -1.6869 -0.6273 -0.8507 -2.5678 -1.3548 -3.5109 -1.8977 -5.4415 -1.0754 -0.0436 -1.3668 3.2492 2.6701 7.506 6.4459 6.0492 5.2666 5.2619 6.7537 8.7846 7.3021 0.6092 -1.3595 -1.3016 7.081 -2.2849 8.5762 1.7314 1.1321 1.185 2.5425 -1.6349 0.5065 -0.8627 -2.2295 0.5585 -2.1303 -1.1703 0.9516 -0.9282 -2.6532 -1.6181 -1.9996 -3.7326 -3.4247 -1.6121 -0.6838 -0.5739 -0.6714 0.2568 0.8025 0.263 -0.8766 0.4151 1.3146 -1.389 0.0699 1.7242 1.2559 -0.6654 -0.4482 2.3836 -1.7171 2.2019 2.131 3.0865 3.0156 3.4934 -4.4136 -3.3974 -4.3459 -4.2571 -3.8503 -2.8003 -2.3313 -0.6691 0.9966 -1.7621 -0.4618 -0.1639 2.3914 -2.4717 0.5952 -0.7663 -0.6584 2.8585 2.8384 2.6365 -1.5294 -2.5263 1.7854 3.4707 3.3351 1.3372 4.1825 -2.9373 -1.9384 -3.4818 -3.2807 -2.1108 2.6186 2.376 1.2042 -1.248 -1.2538 -1.8548 0.764 0.8575 0.8193 -0.3837 -0.404 -0.3246 0.7214 -1.7294 0.6104 -1.437 0.7888 0.5922 -1.4555 0.8049 -0.441 1.8748 0.8345 0.8282 0.7969 0.8794 0.7982 -2.5603 1.6763 -0.5209 0.8735 -0.5106 -0.3905 2.0243 -0.3528 2.0619 0.8733 0.5188 1.7431 0.7286 -1.7676 -1.8607 -2.6052 1.4209 -2.2189 -0.4554 2.2761 2.7157 1.5512 0.8412 0.796 1.2882 1.5649 -1.0918 -0.0203 1.7752 0.8762 -0.0513 0.0243 2.9637 -1.2696 3.0165 -1.3055 0.9024 -1.8169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AB506400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 152.4817 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18408893944986607738 10190108 129 18262816089858249730 10290309 65 18188483580124104995 11135926 11 18272365352788663518 12107698 1 16733262439202659165 12156800 1 16762877587507717101 12522641 33 17906453230642603169 12788726 201 18058432249742170264 13383668 254 12179847165730454319 13911987 19 18339627963510977559 14114207 22 15194742112018785277 14930077 153 17749115521740791980 14931854 50 18197752467551585013 14955137 171 18266185104637699779 15183329 4 18273491274133029582 15276724 80 18342744005518390442 15781502 13 17098087058424118235 15849732 13 18343027726362382563 18603816 31 16486969588318383662 19311894 1 18129934710372146038 19958102 18 18340761547562445582 21033648 29 18191561186574414889 21792961 116 18187921747151687722 23559900 14 18200301243469535672 23569914 152 17550932708362387118 2818148 4 17536598761438260583 35225 105 16011519917318560211 469060 322 17168152204348502273 5265222 85 18114461262233696196 563151 248 16702310035265104800 9896288 288 17558565607491374537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 769.44 16.34 3.9 2.56 27.05 0.08 -1.43 -4.8 -1.16 -0.68 0.03 -3.96 0.77 2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1642.532 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 433.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 3 56 26 48 61 62 49 47 32 27 59 51 22 8 35 36 40 25 55 58 19 37 50 43 66 64 24 65 13 45 34 30 60 63 29 18 11 67 28 39 38 53 20 10 9 15 41 21 52 17 31 42 44 2 57 4 46 33 7 23 54 14 5 16 12 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.18 10 -0.68 11 -0.48 12 -0.84 13 -0.62 14 0.2 15 -0.14 16 0.57 19 -0.15 2 -0.34 20 -0.15 21 0.12 22 -0.14 23 -0.14 25 -0.15 26 0.3 27 0.41 28 -0.15 29 0.16 3 -0.34 30 0.37 32 1.16 33 1.16 34 0.28 35 0.37 36 0.28 37 0.18 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 -0.15 48 0.15 49 0.15 5 -0.34 50 0.15 54 0.15 55 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.4 68 0.15 69 0.4 7 -0.34 8 -0.57 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 10 acceptor 1 10 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 12 13 27 cation 3 14 17 18 hydrophobe 6 13 21 24 27 28 29 rings 6 15 19 20 22 23 25 rings 6 31 37 38 39 40 41 rings 41 1 0 1 0 0 0 0 1 1