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ncbi.nlm.nih.gov 2012.11.26 61.056 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10580692 12 18341617018257503784 10904742 90 18273500092069711869 11135926 11 18263911272396296438 12107183 9 18343585135776057533 12522641 24 18412262822633307032 14394314 77 18341893043057567188 14675020 138 18337661015303943680 14856354 85 17168428272346073771 15064986 96 18271538520255501519 15183329 4 18131353011747030253 15276724 80 18409161099957265589 15399244 5 17632574900126848729 1577012 14 18201717384191065517 15840311 113 18412552015603347669 16628084 112 18115304450023829790 16758388 162 18341890762704337385 19315958 150 18130514110102805452 20511986 3 17845647192250787596 20554085 129 16415195642479151127 21362857 166 12324231738033143288 21781055 127 17131561540282837035 24771293 8 18124022701650290892 4073 2 18265052629705554210 4093350 32 17988928877456017206 6086070 43 16486690389389080537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 753.56 30.15 4.79 1.58 51.32 3.57 -0.18 -10.39 12.43 -11.53 1.08 0.11 1.92 -4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1611.38 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 416.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 23 56 36 42 121 77 94 30 84 45 22 104 7 83 108 81 49 13 92 74 91 3 25 48 99 9 112 53 41 123 95 88 16 89 69 60 6 118 103 111 79 98 76 14 58 2 120 61 57 113 122 10 24 66 15 40 116 18 125 4 29 109 54 39 114 31 35 97 75 51 64 117 87 5 28 17 106 34 110 105 46 37 33 20 71 8 85 68 72 82 101 90 126 119 65 55 100 107 102 11 12 93 115 73 32 52 27 80 1 26 96 70 47 59 50 63 124 44 78 19 38 62 43 67 86 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.36 10 -0.15 12 0.14 14 0.42 15 -0.14 16 -0.14 17 -0.18 18 -0.11 19 0.57 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 0.14 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.65 30 -0.15 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.66 37 -0.29 38 -0.3 4 -0.57 41 0.15 48 0.15 49 0.15 5 0.33 52 0.15 53 0.15 6 -0.33 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.18 70 0.15 71 0.15 72 0.15 73 0.5 8 -0.2 9 -0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 38 hydrophobe 1 4 acceptor 1 5 cation 3 11 24 25 hydrophobe 3 3 4 36 anion 5 5 6 8 9 10 rings 6 15 16 21 22 26 27 rings 6 28 31 32 33 34 35 rings 6 5 8 17 18 29 30 rings 38 1 1 0 0 0 0 0 1 1