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2009.12.11 02A27ACE00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 137.654 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.045 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18263078967954480066 10411042 1 18266741470881054935 11297750 10 18200867512604787736 12106331 60 18339630231122152410 12539745 222 17988650705146114546 12539747 164 18334579053039149091 12758862 56 18119800563729484251 13248334 5 17473824404151011613 13782708 43 18202281429714782810 14068700 675 18263925599805607573 14344974 204 18413113870794263142 15264996 163 18333728014608292081 15274700 232 18411704284039144295 15347591 1 18410855461421314100 15361156 5 18188504552997257704 15927050 60 18191304867041971418 16989713 51 18411422817329920036 16992752 21 18338806731525173604 17686467 74 18271238452169927768 19301679 30 18340772641062746302 21927370 108 18338524161432483771 23523766 6 18120372322744316173 23523788 1 17703246099452731078 3504750 166 18335422340182749476 4353968 344 18411981360853571906 44280117 145 18410012131411956420 4760202 70 18115877476840608788 5028188 123 18410019807024657374 5080951 261 17846211142187933605 6691757 9 18269275660041341697 6698420 124 17627246562744661656 68570916 9 18334866013765321812 9896288 288 18341613676989036842 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 790.45 26.06 9.05 1.15 88.07 4.35 0.22 -33.19 0.31 -24.37 -1.11 -1.8 0.15 -0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1650.933 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 449.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 2 70 44 45 65 69 37 41 27 12 20 66 47 59 8 5 54 58 25 23 63 30 55 26 67 71 9 13 7 38 51 11 50 34 40 36 15 57 18 42 64 53 33 28 48 72 24 32 46 10 22 56 60 73 21 17 14 16 61 1 29 43 52 31 62 6 68 4 3 19 49 35 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 1.5 10 -0.66 11 -0.85 12 -0.55 13 -0.55 15 0.28 16 0.3 17 0.36 18 0.3 2 -0.08 20 0.54 21 0.08 22 0.09 23 0.28 25 0.36 26 -0.15 27 -0.15 28 0.12 29 -0.02 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.11 34 0.69 35 0.12 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.08 41 0.28 5 -0.68 6 -0.65 60 0.15 61 0.15 62 0.15 63 0.4 64 0.15 65 0.37 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.65 70 0.15 71 0.15 72 0.15 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 12 donor 1 13 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 29 31 32 33 rings 6 21 22 26 27 28 30 rings 6 35 36 37 38 39 40 rings 41 3 3 0 0 0 0 0 1 3