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-3.0947 -4.74 -4.0587 -3.4678 -2.0928 -3.7136 -5.0935 -4.6936 -0.5624 1.1991 1.7956 -1.5001 3.3475 5.3271 7.6696 5.9364 9.9091 8.1354 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.02 02A6DEF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.3939 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 15952925816738818647 11135926 11 15084294970934843563 11297010 23 13231338469198177620 11297750 10 14952831042498922001 11497681 19 15527609528841571192 11720765 8 14944671558039901380 12106331 60 15521979879543366579 12440605 4 15529579643864308327 12522641 68 15102860293404603612 13782708 43 15818093843854059211 14068700 675 15601642992598777039 14556957 393 15952083531129511452 14674994 50 15818938260157352948 16989713 51 15746597001020466482 17324776 126 14949739259016013826 17686467 74 15597697876417056145 20771845 35 14808154034236136309 21927370 108 16171914448216064367 23522609 53 17182992325442013176 3504750 166 15746880687583710850 397830 11 14601566876113299539 4353968 344 15601071083407334778 44426695 248 15681588475039642658 5080951 261 15748285824751970582 508180 173 12767218144187955930 5937810 71 9427852457991087107 5969126 39 15525355431410552234 6691757 9 15898325255036014807 6698420 124 15973201850701188721 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 751.93 22.6 7 2.31 81.8 4.66 0.76 -23.1 -2.76 -17.86 -3.77 -5.53 -0.81 -2.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1580.475 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 423 Conformer RMSD 7 2009.12.02 1.2 Diverse Conformer ID List 6 2012.02.08 1 12 9 18 14 15 19 20 10 7 13 17 3 6 8 16 4 11 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12.2 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 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings 39 3 3 0 0 0 0 0 1 3