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0.6556 -1.627 1.8826 -2.2702 2.4758 -1.7151 -1.9067 1.0516 -1.2212 1.7025 0.5544 1.7856 1.7779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1909100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 108.308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.748 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10055352 69 18411423925922462667 10816530 90 18412822478278240570 11578821 258 18269274574495965817 11828042 226 18271814562129724769 12098696 120 18341328925126002331 13383668 251 17968096469531431463 13782708 43 10231491700533989578 13947935 32 18339085999237554939 14664723 55 18201727236545589475 15064981 194 17846499283835238507 15320295 198 18337401529763378200 15840311 113 18410580573826930254 16758388 162 18187639159894739226 17686467 74 18186806890539452707 19053607 189 18124307462207963376 19302320 297 18409727357620683494 20105231 36 12396293722261117306 20609170 84 17096074797268210837 20691028 202 18339920515060534246 21647283 7 18187089489431038291 21792965 270 18262531398077718977 3711267 37 18059863822993689313 3918712 181 18342170051104441731 393628 194 18200602397770222793 4112364 45 18411987974706868127 4144715 1 17971480843420972194 5470011 282 11743827062974679666 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 779.78 35.71 6.24 1.32 58.58 4.95 -0.01 27.43 -2.97 -10.46 1.49 -0.58 0.27 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1655.784 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 431 Conformer RMSD 7 2009.12.11 1.6 Diverse Conformer ID List 6 2012.02.08 1 8 145 71 7 13 5 148 20 160 46 134 9 135 96 49 113 84 119 42 120 62 48 12 144 59 76 17 44 118 130 93 37 23 146 18 30 158 142 36 129 85 137 114 31 105 11 149 131 66 26 138 14 40 81 53 122 156 69 2 63 15 41 155 157 68 86 10 27 110 115 32 82 25 103 35 153 39 34 57 67 52 73 58 99 95 128 38 45 60 112 21 111 94 152 24 47 143 147 127 97 55 125 136 28 151 16 102 4 90 22 77 33 80 124 54 107 88 29 106 3 98 117 109 104 132 79 43 92 61 89 50 74 87 64 83 126 140 123 51 100 56 72 139 150 141 133 78 161 70 65 108 91 101 116 159 6 154 19 75 121 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.57 10 -0.2 11 -0.2 12 0.06 15 0.06 18 0.3 2 -0.57 20 0.57 21 0.3 24 0.3 25 0.57 26 0.54 27 0.09 28 0.12 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.12 36 -0.14 37 -0.15 38 -0.15 39 0.2 4 -0.57 40 0.57 41 0.1 42 0.1 43 0.1 44 0.1 45 0.1 5 -0.66 6 -0.51 69 0.37 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.55 80 0.37 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 12 13 14 16 17 19 rings 6 27 29 30 31 32 35 rings 6 28 33 34 36 37 38 rings 6 5 15 18 21 22 23 rings 40 1 0 1 0 0 0 0 1 8