50897761 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 26 26 27 27 27 28 29 28 3 4 6 14 13 9 11 13 17 37 15 24 10 13 30 12 31 32 12 33 34 35 36 15 16 18 19 38 21 23 20 22 20 39 40 26 27 25 41 28 42 25 43 44 29 45 46 47 48 29 49 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 9 6 10 13 30 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -5.3229 1.6567 0.6111 2.4214 -1.5882 1.0381 -1.8883 1.0273 -0.1826 0.073 2.0039 1.1266 -1.2957 2.802 2.3486 4.1652 -2.9686 3.3094 5.1059 4.6806 -3.4581 2.8536 -3.5452 0.629 1.4928 -4.5239 -2.8601 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openeye.com 2012.11.26 75.2712 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.725 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 18202572753252216622 10675989 125 16539870721619589679 11477941 20 17466269290737302334 11488393 25 17824282577079096340 11513181 2 17059787628007050991 11828532 37 16951987256682731659 12363563 72 18113344093657769121 12553582 1 18263948595029004743 12596602 18 16702297987902958499 13402501 40 18409446968590567667 13544653 18 18341899541263607488 13583140 156 17131541756988368625 14747281 78 17240747473047697567 14863182 85 18267303316775063308 17138139 8 16980384472247096207 17357779 13 18334009471729672979 17492 54 18041576831299372388 1813 80 18262539004042520993 19315092 285 17488728099718454403 20028762 73 17703780457761447998 20600515 1 17313398789672724221 20645477 70 17970063555588842709 20775530 9 18196381316179644678 21304303 282 16590831513408185108 21315764 371 17628912619455409089 23557571 272 18043250137303875772 23559900 14 17749382728451126525 3737641 26 17986683575617218662 4280585 95 17968088703597719464 437795 70 18117819050876691853 44802255 64 15148048314556925268 46194498 28 17969221303933001863 463206 1 18128529552303478271 469060 322 18267841991520580622 5309563 4 18409446985959938239 57035037 87 15285630032952619108 6287921 2 18343029916579516175 6669772 16 17756731971730370652 6913067 236 18339909451240773106 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.97 10.04 4.22 2.15 6.71 1.07 -0.58 -7.53 -0.24 -3.09 2.66 2.09 0.53 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1224.77 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 315.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 83 126 73 118 114 165 147 109 34 49 164 139 95 138 52 151 100 107 72 157 47 104 99 5 37 158 136 23 10 82 41 90 105 149 51 64 163 57 89 135 15 56 96 24 88 7 142 129 30 97 170 77 14 63 86 152 169 124 78 98 153 32 18 27 117 74 144 156 38 13 59 133 102 106 40 166 65 148 21 141 128 137 67 44 26 134 159 85 6 84 19 31 12 116 161 28 48 76 171 110 61 43 35 103 80 108 53 50 4 125 79 132 115 36 160 94 71 101 150 167 60 58 9 8 17 168 62 145 20 16 42 87 113 146 55 68 3 69 154 112 91 120 54 92 121 143 81 22 66 33 172 93 119 45 127 70 46 25 2 75 11 162 111 130 29 122 131 123 155 140 39 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.18 11 0.36 13 0.57 14 -0.01 15 0.31 16 -0.15 17 0.12 19 -0.15 2 1.45 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 0.14 28 0.18 29 -0.15 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.57 6 -0.85 7 -0.55 8 -0.62 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 6 9 10 11 12 rings 6 14 15 16 18 19 20 rings 6 17 21 23 26 28 29 rings 6 8 15 18 22 24 25 rings 29 1 1 0 0 0 0 0 1 3