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-1.5302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005ECEBD00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.1404 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.964 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 18410010997466770445 10674148 151 18259985955882343842 10904742 90 17894632543432726978 11135926 11 16370716054928762274 11315181 36 17989215866537778689 11578821 258 18408608080296183260 12166972 35 12679172812962350778 12236239 1 17748827380447050113 12539765 74 17677064499198167518 12645989 146 14620792708349506289 13073987 5 12324505533750577020 13540713 4 17058634386259039770 14251764 18 17603586314166008777 14849402 71 16805897280992801852 15183329 4 16128653020775227135 15419008 47 17632570518616849417 15461852 350 18202561800605103279 15849732 13 18260270728866085965 16994733 274 18261391196220073696 1813 80 12252473173025594251 18681886 176 18408884049424590985 19315958 150 18340494387358668670 20505436 4 18113333106963368274 20721686 146 17969499313193424077 21033648 29 18130490969504726129 21267235 1 14764628612108611017 21756936 100 17894633686062871603 21792961 116 17203339871383709934 22224240 67 15863792807337878352 23559900 14 17561073743774109754 23569943 247 12893979946580597548 23576562 1 16414620709398298488 249057 3 18272371996738742420 335352 9 18202281416381481693 4015057 19 15769483331405583491 4073 2 17240773877626113867 4093350 32 17968095288289116850 44802255 64 18413393137724780119 5265222 85 18270684293882666446 5758199 1 16805326595818707792 58083652 198 15410897392874203674 6086070 43 16558743542104419670 6669772 16 17988085483287285087 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 581.93 25.14 2.3 1.91 25.48 0.7 -1.62 -19.62 4.31 -2.69 1.12 2.04 1.12 -1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1230.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 327.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 6 89 94 52 69 33 90 53 26 61 63 76 45 85 71 68 93 62 65 30 44 28 67 38 82 59 42 49 88 80 56 14 95 3 81 16 21 41 19 22 55 75 20 78 51 91 32 24 15 58 57 84 29 7 72 50 35 39 13 47 34 83 48 70 18 43 73 86 17 66 12 2 92 77 11 36 4 54 87 27 23 60 46 8 74 64 37 10 79 25 5 40 1 9 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 0.03 11 0.33 12 -0.18 13 0.2 14 0.04 15 0.23 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 0.66 27 0.57 28 0.3 29 0.28 3 -0.36 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.65 41 0.15 42 0.15 45 0.37 5 -0.57 52 0.5 6 -0.57 7 -0.57 8 -0.73 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 26 anion 5 1 7 11 14 15 rings 6 10 16 17 18 19 20 rings 6 14 15 21 22 24 25 rings 30 0 0 0 1 1 0 0 1 2