5286934 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 16 16 8 8 8 8 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 1 1 1 1 1 2 2 2 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 3 4 7 13 5 6 8 14 9 19 20 10 21 22 11 23 24 12 25 26 15 27 28 16 29 30 17 31 18 32 33 34 35 36 37 38 18 39 40 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 13 1 31 17 18 39 1 1 14 2 32 18 17 40 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 -2.6846 2.6746 -2.604 -2.6042 2.6125 2.6126 -4.1966 4.1957 -5.4011 5.401 -6.7091 6.7084 -1.49 1.4873 -7.916 7.9161 -0.2056 0.2029 -4.2154 -4.189 4.2117 4.1853 -5.375 -5.3597 5.3753 5.3599 -6.7716 -6.7349 6.7704 6.7336 -1.783 1.7765 -7.9379 -8.841 -7.9008 7.9015 8.8405 7.9386 0.5017 -0.5038 -0.1791 0.1809 -0.898 -0.8995 0.9029 0.9014 0.7304 -0.7359 -0.1971 0.1906 0.5912 -0.5989 1.0737 -1.0638 -0.3297 0.3208 0.6985 -0.6887 1.3449 1.3879 -1.3486 -1.3937 -0.8854 -0.8173 0.88 0.8097 1.1861 1.2918 -1.1926 -1.3005 2.1168 -2.1081 -1.0246 0.2553 -0.9141 0.9042 -0.2648 1.017 1.5171 -1.5075 -0.0199 -0.0196 -1.2806 1.24 -1.2795 1.2411 -0.0193 -0.0201 0.025 0.0252 0.0052 0.0044 -0.0191 -0.0203 0.0882 0.0886 -0.0193 -0.0201 -0.9254 0.8564 -0.9275 0.8554 -0.8286 0.9287 -0.8274 0.9297 -0.9134 0.848 -0.915 0.8463 -0.0188 -0.0213 -0.7573 0.0711 1.0137 1.0149 0.0708 -0.7559 -0.0189 -0.0208 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050AC1600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 16.9681 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.483 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10968037 39 18410573981278496575 11315181 36 16773798125435174843 12091667 2 17132113538127369861 13533116 47 16878213178779639080 14123256 10 18410573980856483858 14251764 18 18410856546754887803 14251764 46 17385443219767751923 16120349 18 18335700585502432532 17834076 25 18040154011307032187 18006028 8 18343582936668840897 21267235 1 18343304760142403137 22224240 67 17530964696121781394 23035841 295 17385442120314179122 23402539 116 17988918981735433172 23521765 1 18341894086539083787 23559900 14 18113336452731841736 33684 2 18410573976561529547 3545911 37 18186519895099964362 4325135 7 18409449184787911151 59682541 35 18410855494487907154 59755656 215 18340772555115648086 59755656 520 18333725840754018871 8209 1 18410575084663085413 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.65 20.91 1.05 0.87 0.02 0 -0.02 -0.06 0.65 0 -0.01 0 0 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 654.239 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 40 37 34 19 30 31 15 28 36 32 18 25 38 5 13 21 39 4 29 27 22 33 35 16 24 26 17 11 23 6 20 8 9 14 7 10 12 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.21 13 -0.17 14 -0.17 17 -0.15 18 -0.15 2 1.21 3 -0.65 31 0.15 32 0.15 39 0.15 4 -0.65 40 0.15 5 -0.65 6 -0.65 7 0.11 8 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 15 hydrophobe 1 16 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 18 0 0 0 2 2 0 0 1 1