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0.2527 -1.2589 -1.6541 1.6456 1.3683 -0.1573 -0.0382 1.7171 0.4046 -1.3209 -0.5714 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0029B89600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.3391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10066227 49 18409448059971209639 11211813 74 8358253731127090695 11315181 36 8430320148309161261 11638347 137 18409732872474606159 11719270 70 17918277541003887422 12089408 11 18342741849898709285 125118 31 10951779576723243651 12838862 33 15410894038599508741 13533116 47 18413951690079881360 13617811 41 15430035444162522710 14202775 3 18187369887780297379 14216079 64 18333731312320106301 14251757 52 9223229637324912078 14251764 18 18060423517182421681 14251764 46 18186518830222608897 14428016 248 11386360427896988927 14528608 73 8286189553705774240 14537116 161 13479137887030005774 14617042 71 10303802207557408138 15152005 1 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59682541 52 14996282492704407664 6438161 24 18410008844886047737 8209 1 18340770429655287133 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 401.63 35.36 2.13 0.81 77.31 1.19 0.08 17.32 3.13 -6.2 -0.23 -0.9 0.08 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 759.838 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 66 40 92 2 63 102 82 43 5 6 89 101 59 13 35 14 45 31 22 54 46 104 4 78 3 51 91 15 25 85 86 83 38 23 67 10 21 32 62 17 77 98 41 71 44 27 48 19 28 105 33 24 64 61 9 72 57 20 29 97 52 8 75 70 80 49 11 53 7 88 42 69 96 76 79 47 37 95 18 30 65 84 58 34 36 55 100 81 90 26 50 16 93 68 74 73 99 87 39 56 103 12 94 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 10 1 -0.76 13 0.51 16 0.65 17 0.2 19 0.2 2 -0.76 20 0.51 47 0.15 48 0.15 52 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 18 hydrophobe 3 1 2 16 cation 5 1 2 16 17 19 rings 20 0 0 0 0 0 0 0 1 1