4112020 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 8 8 8 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 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 2 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 18 19 19 20 20 20 21 21 22 23 23 23 24 24 25 25 26 26 27 27 27 28 29 31 31 31 32 32 32 17 30 31 30 7 11 17 24 44 7 10 13 12 9 11 16 12 17 14 20 19 33 18 34 15 35 18 23 21 36 37 22 38 39 40 41 22 42 43 45 46 47 25 26 28 48 29 49 28 29 30 50 51 32 52 53 54 55 56 2 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -0.5209 -7.2166 -7.2703 3.7555 -1.1666 4.2193 3.2682 1.5802 1.1161 4.375 2.9254 1.9691 4.9969 5.3009 6.0749 0.7416 -0.2563 5.9229 3.3859 3.5635 1.2285 2.5524 7.0651 -2.5445 -3.1289 -3.2747 -5.2364 -4.4852 -4.631 -6.6508 -8.6107 -9.0483 1.6246 4.8932 5.4253 -0.298 6.5214 4.419 2.4985 3.8397 3.7207 0.5779 2.9407 -0.8039 7.2324 8.0211 6.7103 -2.6173 -2.8122 -4.9386 -5.176 -9.1817 -8.7785 -10.1114 -8.4714 -8.8681 0.9358 -1.1373 -0.7421 1.2738 0.3955 -0.9939 0.0923 2.2376 0.9951 -1.8241 2.3336 -0.0987 -1.2148 -2.867 -3.0836 3.3642 0.784 -2.2575 3.5681 -1.622 4.5867 4.6884 -4.1984 0.0991 0.1853 -0.2718 -0.4841 -0.1086 -0.5656 -0.789 -1.4626 -1.8183 -1.0685 -0.5802 -3.5137 3.3159 -2.4147 3.6739 -1.7692 -2.3323 -0.6178 5.4552 5.6384 0.3076 -4.5551 -3.8624 -5.0547 0.468 -0.3385 -0.0389 -0.8533 -0.5997 -2.3143 -2.073 -2.6681 -0.9815 -2.1392 0.6802 -1.587 0.3476 0.0509 -0.0979 -0.0957 -0.0352 -0.4875 1.0158 0.3785 -0.5205 -1.2378 0.9893 -0.1508 0.0104 -0.9384 -1.2643 0.8277 2.2551 0.4642 0.8732 -0.1795 -0.0916 -1.3435 1.0244 -0.3699 -1.4837 0.8841 -0.516 0.666 2.071 -0.8678 -2.1152 1.8548 -0.3041 -2.1578 1.1538 2.0477 3.0423 2.6627 0.4978 1.2286 0.9982 -1.2016 0.234 0.4041 -2.2511 2.0051 -2.4692 1.7787 0.3061 -0.0023 2.0969 2.4506 2.754 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003EBE9400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.1739 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18340768127315199292 10951579 204 16662022787553019951 10952577 141 11166786937775881802 11297750 10 18334849489892374628 117089 54 18123756344668428926 11761917 87 18335997402308215643 11828532 37 18188220856932546922 11991303 11 17539692400412163620 12107183 9 18200883846845442673 12166972 35 18130786754631614611 12342043 65 18187362130061122965 13533116 47 18410009983332293793 1361 4 18124028199192410799 13631057 29 18117278052675134218 13673619 4 18114180804615673644 13692115 27 18200037235702869588 13782708 43 18187355541881906103 14068700 675 18131071489504463712 14395042 70 17631443631130805496 14400156 188 18409172095105750234 15131766 46 17769365356286786837 15183329 4 15792014428681011423 1577012 14 17560524018969342093 16992752 21 18269281158759231254 17134984 74 17240484693647661394 1813 80 18131354060367897108 19301679 30 18127135165147989702 19304144 158 10663816361155545735 20505436 4 17485931044969415756 21049683 271 18335143103227086716 21130935 74 18266465489806267931 2132832 1 18060140925045262041 21344244 78 17917703608829808720 21781055 127 15984287191319421263 21792934 111 15625955197087766427 21814621 53 18261108609047157297 23081809 10 17417248866488185629 23559900 14 18410851105337278953 23569943 247 17896032140763861451 25242607 90 18200584809805876662 255183 451 18342742897253597036 27425 322 11314609596806651914 32027 91 18409448115726637291 4073 2 18046626986900096809 437815 12 18336262345132162620 5309563 4 18268143167844548022 57816373 69 18412263952083741935 58260988 647 18408046199698687707 6086070 43 18337660911534268061 6697151 62 18196344006014847253 70251023 43 18338237068754367080 7970288 3 18268987597217847294 86090 222 17603863429286795243 8863177 126 18260831535467834859 9831232 110 17530959203291411987 9962374 69 18270952548596729343 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.97 21.94 5.1 1.58 45.93 5.22 -0.12 -28.42 -3.94 -11.62 -1.66 1.15 -0.6 1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1390.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 11 13 8 10 9 12 6 5 15 7 14 4 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.57 10 -0.14 11 0.31 12 -0.15 13 -0.15 14 -0.15 15 -0.14 16 -0.15 17 0.54 18 -0.15 19 -0.15 2 -0.43 20 0.14 21 -0.15 22 -0.15 23 0.14 24 0.12 25 -0.15 26 -0.15 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 0.63 31 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.62 42 0.15 43 0.15 44 0.37 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 7 0.31 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 24 25 26 27 28 29 rings 6 4 7 8 9 11 12 rings 6 6 10 13 14 15 18 rings 6 8 11 16 19 21 22 rings 32 0 0 0 0 0 0 0 1 3