5310428 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 13 14 14 14 15 15 16 16 17 17 19 19 20 21 21 22 23 23 24 25 25 26 26 27 27 28 8 12 24 13 22 11 18 10 11 14 18 23 41 9 13 29 11 30 31 12 15 16 17 18 32 33 19 34 20 35 21 36 20 37 38 22 39 40 24 25 26 27 42 28 43 28 44 45 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 8 1 9 13 29 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 -3.34 5.5862 -4.7719 -0.8388 1.6781 -0.3651 3.2301 -3.5917 -2.3672 -0.7868 -1.1342 -2.1006 -4.8342 0.9812 0.1524 -2.4449 -6.0408 1.9833 -0.2072 -1.5075 -6.7844 -5.9689 4.4208 5.5752 4.4048 6.7472 5.5768 6.7481 -3.8053 -2.5566 -2.164 1.0152 1.233 1.178 -3.4472 -6.3545 0.5305 -1.7886 -7.789 -6.0855 3.3209 3.5418 7.659 5.5789 7.6606 0.6486 0.9695 0.0333 -2.5488 -1.4127 -0.3106 -0.2159 -0.9168 -1.4045 0.9762 -1.4769 1.4624 -0.8356 -0.4148 1.8053 2.7331 -1.4765 -0.7543 3.0597 3.5204 -0.9675 -0.0524 -0.3103 0.2953 -1.0075 0.2009 -1.1019 -0.4977 -1.6561 -2.4173 -0.8059 -1.2241 0.5146 1.4973 3.1333 -2.2175 3.6744 4.4986 -1.2341 0.5872 0.3064 -1.5013 0.6714 -1.6455 -0.5712 -1.6502 -1.5914 1.1762 -1.38 0.5713 -0.9445 -0.724 -0.7308 0.0377 -0.4673 -0.8444 -0.6432 0.1409 -1.5061 0.1757 -0.1494 0.0984 -0.4178 0.6709 0.515 1.1897 1.8138 0.035 -0.4326 1.2317 0.3179 1.9821 1.5252 -1.5142 0.4193 0.9338 -2.2444 -2.0297 0.343 -0.2906 -0.6226 1.1786 0.8935 1.4844 2.6764 -1.5929 1.6527 -0.038 2.9226 2.1094 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005107DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.0306 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.607 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18200595774413973527 10670039 82 18340776940836160644 1100329 8 18267586990727381535 12035758 1 18202284727537457787 12107698 1 18333449854444455576 12166972 35 17603305964423484828 12236239 1 17821725018606457902 12422481 6 17917717889764748753 12596602 18 17749385936654111552 12788726 201 18409168792280200120 13140716 1 18197219355020558095 13257819 101 13973694880224778889 13533116 47 17603305977450447164 13540713 4 17984711008558882999 14028597 1 18041563546828135729 14787075 74 18187085065667580955 15131766 46 14476092649645570042 16728300 4 17970049076658463554 17492 89 18191864518608436194 19319366 153 18041272249320078930 19377110 9 18335141964532595624 20642791 35 18127138695790532876 20721686 146 16199605571906241393 21033648 29 16056583388419242042 21344244 181 13840271394377450529 22122407 14 14692291806373569602 22224240 67 17703790327806971975 23559900 14 16298953181657013685 23569914 2 14473828530974890434 23576562 1 10663516228171073563 23845131 108 17337043594235107545 249057 3 10303807701231594522 2838139 119 12967133796143963363 329604 57 18261110785709261664 392239 28 18412262839570517697 4015057 19 14273751650056227356 469060 322 18341627983408952105 5104073 3 18127127477230032058 552612 73 17130442198010112128 57527295 17 18044626791304271711 57724786 102 16271062965374983800 7226269 152 18335136484244119787 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 545.23 16.9 2.68 1.59 12.44 2.59 0.19 -6.55 7.97 -2.21 0.25 0.13 -0.31 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1178.46 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 81 89 19 66 15 55 63 70 69 42 85 56 71 60 68 5 84 44 17 50 77 75 90 21 22 86 61 88 40 65 8 80 29 12 16 48 91 43 83 54 24 47 46 33 38 72 82 13 92 4 10 26 62 20 67 18 32 73 39 23 53 76 7 57 27 64 87 31 74 78 2 36 41 52 11 59 28 6 49 58 25 30 79 37 45 3 51 14 34 35 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.33 10 0.12 11 0.57 12 0.1 13 -0.04 14 0.36 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.01 23 0.12 24 0.19 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.48 7 -0.55 8 0.41 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 13 17 21 22 rings 6 10 12 15 16 19 20 rings 6 23 24 25 26 27 28 rings 7 1 6 8 9 10 11 12 rings 28 1 0 1 0 0 0 0 1 2