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-0.9234 0.6424 0.0857 0.728 0.1423 0.4747 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003A2A1700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.7627 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.843 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335132134017541752 10050765 1 18046625594803483720 10165383 225 18272088288040998976 10299344 5 18040437689375560769 10835480 77 18264766568152755701 10906281 52 17968682461599747541 1100329 8 18341893060137105496 11135926 11 18410002226674339111 11421498 54 17203053963156932763 11524674 6 17989487437647303567 11578080 2 17344050026345627152 11646440 116 18060419118877792648 11719270 70 18412543193344810963 11963148 33 18114175341449922243 12107698 1 17458344130355298541 12166972 35 16515687744960903964 12516196 113 18342459244776238601 12838862 33 18340470210560179241 13140716 1 18265892647709161642 13402501 40 18334014986694638393 13692114 37 17916855941104617279 14117953 113 18409168796923470277 1454969 45 18408040723678513111 14840074 17 18334857238408138349 15183329 4 17967813838528380473 15297060 5 17560803251688989023 15849732 13 18408887343136473292 15927050 60 17690568897513930380 16728300 4 17606938626356307114 18608769 82 18408884040707600942 18681886 176 18412259558120915601 21150785 3 13190342366017034664 21197605 99 18337961207263534603 21267235 1 18408888408953351476 21344244 181 17775017743295104206 21583282 1 17387430140538298812 21623969 137 18410014321407206549 21781051 124 18262255381772384614 22224240 67 18273210902661908811 22956985 138 17681264461353863370 23522609 53 17825135686075139532 23559900 14 18336263561468536633 3004659 81 17748828526813447552 3178227 256 18409735062127420064 335352 9 18412265056074218982 350125 39 18409448081382612716 4073 2 17895202163433273627 4093350 32 17060062493223875246 4340502 62 18202283602071273429 5486654 2 18343868822334111477 563151 248 17561078120293037279 57527306 92 16343702114906559905 58260988 647 16485588528894606054 59521120 56 17560513032332833775 59755656 215 18340773654595289502 59755656 520 18272082820753756159 6669772 16 17988929929164758830 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 571.07 19.96 3.1 1.05 7.84 1.87 -0.07 -2.85 6.18 0.77 -1.46 -0.12 -0.01 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1187.588 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 37 44 21 69 58 68 10 5 86 67 60 26 52 16 29 56 32 8 75 79 57 76 47 71 38 77 41 20 36 82 61 35 18 54 62 59 11 51 49 72 87 80 33 55 12 81 84 78 9 3 85 50 30 6 70 23 19 73 43 28 13 7 53 17 39 42 74 24 63 22 48 65 40 27 14 64 4 2 66 83 34 46 15 45 25 31 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 32 1 -0.08 10 0.18 11 -0.18 13 -0.14 15 0.46 16 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 11 13 16 18 rings 6 24 25 26 27 28 29 rings 6 3 9 10 11 13 15 rings 29 1 0 1 0 0 0 0 1 11