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-2.9505 0.0738 0.7463 -2.6984 -0.9278 0.1432 1.0231 0.6453 -0.8243 0.9995 0.2531 0.5114 -0.2384 -0.1458 -1.1359 0.9528 -0.3747 -0.6113 0.4087 0.5084 -0.8189 -0.3774 -0.522 0.4981 0.0328 2.0565 1.4499 -1.9952 1.643 -0.7442 -1.0426 0.7699 1.4186 0.8604 -1.5118 -0.8874 0.9305 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC5E4C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.4064 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 12031781479335600996 10692045 39 10231485060561835276 11128504 68 16225767415036265758 11796584 16 18336543798681659062 12107183 9 18057616356411817265 12403259 118 10447055353036667262 12596602 18 15195272144947405358 12633257 1 16415478285232733303 12670546 177 17095243643844291068 12760667 363 18200875071683398327 13103583 49 17774737393372289187 13402501 40 18410576167101112182 13533116 47 18200312246832642129 13544592 145 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11818994076655177855 56633871 153 17632292328962858142 59682541 35 18201424876050397114 59755656 215 18114172031031702607 7970288 3 18128538167987132614 8863177 126 18339081604889853715 960060 61 18040437702397209966 9709674 26 18116713117855796923 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.08 14.95 2.64 1.02 7.83 0.21 -0.01 12.56 -2.26 -1.89 -0.06 -0.6 -0.15 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.694 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 234.3 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 14 16 17 22 18 26 24 7 23 19 30 13 15 28 2 11 29 20 25 3 12 10 8 27 4 9 21 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.05 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.18 20 -0.15 21 0.18 23 0.27 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.15 33 0.15 4 0.03 5 -0.57 6 0.6 7 0.01 8 -0.14 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 3 donor 1 4 donor 3 4 5 7 cation 5 4 5 7 9 11 rings 6 10 14 15 19 20 21 rings 6 8 12 13 16 17 18 rings 21 1 0 1 0 0 0 0 1 2