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Szybki openeye.com 2012.11.26 83.4118 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16298104281165276099 106641 1 8502368919951552030 10669705 176 18343863342652310767 10670039 82 17418374658878661729 10835480 77 18269270339315054512 11724838 91 8790884073936010306 12082328 90 17917428761456867527 13177829 20 12829490350477666326 13668630 136 11671776079571356013 13690498 29 17058635490936138391 13782708 43 9367083150619047300 13914758 101 17632301163889244600 13947920 75 17561084687952134185 14251752 14 17203612583614364592 14394314 77 18338801118447224417 14856354 85 15647340783730780307 15064981 113 16772944793323470853 15183329 4 18060699476745910555 15276724 80 18340202986269412141 15350500 55 17313935326553462013 15461852 350 16877938382836379655 15728490 51 10809351057059878360 1577012 14 18412256217311332283 15778101 99 18335139817292079875 15979999 66 15267055973875294778 17780758 139 13190337964408402445 18335252 114 18130785659900666096 18335252 98 10665227060412156528 190975 80 8502654796974224910 20028762 73 9079117769175139977 2026 5 12175621781105034733 20505436 4 18343015559569767847 21033648 29 18115019848869817824 21033650 10 16343429423686732195 21095123 145 16226057712097472195 21585482 111 18116431441280250981 22224240 67 8070026658369296468 23198884 109 17846777434227082951 23389318 12 11383823892577361234 23559900 14 18269832185139893712 255183 451 17558000446716505102 2838139 119 18202003244023833009 29717793 49 17704359879404169228 3633792 109 17917998274431501162 3663271 9 12829480441867016188 397830 11 13551463744155308747 4098825 35 17846501391761613708 4340502 62 15213295309801065586 474113 269 15841279126086185982 5385378 56 17821722806693487458 5758199 1 18113053835763237899 58902169 19 17704069620650250004 59682541 35 16950289516287117185 59682541 52 17989209235731038766 5969126 39 11527953335618563195 6328613 192 18272088322649047105 636783 166 18267313036724573345 6698420 124 18408892832242075027 9511036 111 13840849794103858513 9689198 14 16515407365548473446 9953998 17 13479134584558409293 9962374 69 10087342410058555530 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 519 27.35 1.92 1.4 7.15 0.08 -0.33 12.31 -7.5 0.2 0.65 -2 -0.19 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.956 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 285.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 82 70 45 32 50 25 54 77 89 73 87 71 8 80 26 35 28 53 27 59 40 13 85 67 33 1 79 74 61 19 65 37 6 36 43 42 75 78 68 51 91 57 64 10 20 88 21 60 22 17 38 52 16 66 14 15 55 31 81 7 83 76 39 56 2 58 86 44 34 69 49 63 84 30 23 47 11 72 62 12 46 18 29 48 5 41 90 4 9 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.1 14 0.06 15 0.26 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 -0.15 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.66 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 0.31 6 -0.42 7 -0.23 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 1 acceptor 1 2 acceptor 1 4 cation 5 5 6 7 18 22 rings 6 13 16 17 19 20 21 rings 6 18 22 23 24 25 26 rings 6 3 4 8 9 10 11 rings 27 0 0 0 0 0 0 0 1 1