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MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.625 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 18261943112628735045 10677351 14 18272096011410393652 10835480 77 18413390912984558728 11991303 11 18262239911901071303 12373685 5 18334565820693212498 13150687 139 18193276296365613861 13540713 4 18129369561859797369 13560911 23 17968373571815346240 14118638 360 18412545431566240502 14340393 91 18129649911981668253 15064986 266 18411420601343508223 15131766 46 14420996112976557535 15347591 1 18410572856055762850 1577012 14 18187078460767541704 19301676 85 18052826840753893055 19315958 150 18339365166956919573 23191077 185 18117548527723765193 23576562 1 18335417998251038133 24771293 8 18187081802358216772 4073 2 18410014334186554994 4403749 210 18342455993369314236 44880568 143 18334862761873815460 4625314 4 18412547579408240564 4874694 18 18341890754340859332 5080951 261 14996575052612129369 5265222 85 18337671919967613501 57527295 17 18337938061689915011 6086070 43 17561075912743156825 6691757 9 16153422887345249320 6698420 124 18126297346299604393 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 819.9 28.65 5.91 1.83 36.7 0.11 -0.54 -22.25 6.22 -10.91 0.9 -1.62 1.47 4.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1747.359 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 462.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 14 16 7 20 25 9 15 5 11 18 21 26 10 13 22 23 4 12 6 19 24 2 17 3 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.18 10 -0.49 11 0.05 19 0.18 2 -0.08 20 -0.14 21 0.17 22 0.44 23 0.05 24 0.08 25 -0.15 26 -0.24 27 0.71 28 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.32 34 0.18 35 -0.15 36 -0.15 37 0.08 38 -0.15 39 0.66 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.57 58 0.37 59 0.15 6 -0.36 60 0.15 61 0.15 64 0.15 65 0.15 66 0.15 7 -0.65 73 0.5 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 14 1 10 donor 1 11 cation 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 39 anion 5 11 26 28 29 30 rings 5 2 9 20 21 22 rings 6 12 13 14 15 16 17 rings 6 23 24 25 31 32 34 rings 6 28 29 35 36 37 38 rings 42 0 0 0 0 0 0 0 1 3