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19841028 212 18412262826759813458 20609170 94 10954615252747377289 20715895 44 8862939498852144176 20721686 146 8357954690857954194 20737093 207 17387679520253502954 20982279 24 18041012760871508411 21095086 4 18340487772813496950 21130935 74 18271804696452513609 21267235 1 18334293202113327437 21362857 166 17749104466452831586 22149856 69 18273496750010688792 22899556 105 18190745220504320546 24204213 62 17755312502683596988 25269216 80 16443351936437943317 255183 451 18259705618397214389 335507 130 18336260236894577420 3504750 166 18272646875579051413 3711267 37 11314573292028886583 3862424 121 18408606933517387150 397638 26 13039185909819062125 439807 62 18338518543562129702 44880168 125 17988629796876104303 484989 97 18339361860681148310 57676310 108 17845389786798896918 5937810 71 11458686302740939591 636775 8 18199191699062056318 9831232 110 18337103450622462406 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 686.6 32.2 4.51 1.16 51.52 1.28 0.03 33.1 0.79 -6.76 -0.57 -0.88 -0.31 2.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1465.822 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 80 31 48 74 29 104 73 129 44 108 47 91 54 100 28 96 122 99 25 41 17 39 78 58 50 101 59 77 14 87 133 124 114 37 22 13 63 112 116 55 131 120 107 38 7 69 94 53 2 110 127 75 103 9 81 35 49 27 109 32 102 128 65 19 115 12 62 79 34 11 76 66 130 51 123 97 26 45 111 52 121 86 84 60 10 118 57 64 56 23 43 119 46 89 21 8 16 68 85 6 42 40 5 24 98 15 93 92 18 88 36 72 106 95 113 3 126 90 83 82 105 70 132 30 61 125 117 67 33 71 4 20 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.38 10 0.06 15 0.3 16 0.57 17 0.3 18 0.3 19 0.37 2 -0.57 20 0.37 21 0.54 22 0.5 23 0.1 24 0.09 25 0.12 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.28 4 -0.36 5 -0.66 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.42 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.84 8 -0.55 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 cation 1 8 donor 6 23 26 27 30 31 33 rings 6 24 25 28 29 32 34 rings 6 5 7 17 18 19 20 rings 6 6 8 21 22 24 25 rings 6 9 10 11 12 13 14 rings 35 0 0 0 0 0 0 0 1 3