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0.6122 -0.0626 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03984C3200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.9003 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.743 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17022901234178526585 10050765 1 17388554966591968151 10066227 49 17774727441638458078 10299344 5 16877946027297462983 10369192 42 18334008364382868559 10835480 77 18272653476458352224 11135609 127 18270396226506007880 11135926 11 16805313410406753187 11315181 36 18131071541977591745 11456790 92 14345792743151882052 11638347 137 11169910576240133888 12082328 90 17632298939629188545 12133447 93 17968945162926170893 12758862 11 18410014355735232161 12838862 33 17603854616414595749 13533116 47 16128661804363688678 14251764 18 17240482498976686891 14251764 46 18410572889934797163 14294032 229 16950845778285557900 14344974 52 18409163351521869879 150020 25 18341619200222125254 15152005 1 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5470011 282 17632577145402343326 5758199 1 17458345217656705643 5969126 39 15913329053491270881 6201320 215 13118539829335089495 67123 10 18343300379692206749 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 568.1 32.75 1.71 1.21 4.83 0.54 0.28 9.92 4.91 -1.96 -0.06 -1.77 -0.4 3.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1219.889 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 8 51 71 19 43 36 56 22 72 34 52 69 21 47 66 29 68 46 9 73 61 27 62 67 25 53 58 16 13 55 54 32 40 49 37 65 45 70 7 2 17 24 38 3 35 64 59 26 20 31 28 50 15 12 14 63 10 60 11 48 41 5 57 33 44 4 30 6 42 39 18 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.08 11 0.27 12 0.33 13 0.66 14 0.57 15 0.12 16 0.28 17 -0.15 18 -0.15 19 0.05 2 -0.43 20 -0.15 21 -0.15 22 0.33 23 0.04 24 0.23 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.57 39 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 6 -0.55 7 -0.57 8 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 22 23 24 rings 5 5 8 9 10 11 rings 6 15 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings 29 1 0 1 0 0 0 0 1 7