86996 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 6 10 4 5 6 7 11 8 12 13 14 9 15 9 16 10 1 3 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 3.7651 -3.9361 1.3959 0.7047 0.7049 2.8738 -0.6775 -0.6774 -1.3686 -2.7847 1.2315 1.2317 3.2174 3.2179 -1.2023 -1.202 -0.0007 -0.0005 0.0004 1.2083 -1.2076 -0.0001 1.2081 -1.2078 0.0001 -0.0002 2.1563 -2.1556 -0.8872 0.8872 2.1579 -2.1577 -1.1547 -0.3478 0.3741 0.2803 0.2808 0.5745 0.0927 0.0932 -0.0009 -0.1922 0.3508 0.3518 1.1151 1.1146 0.0213 0.0222 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000153D400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 17.956 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 15357697483085662487 11206711 2 18337667520961266709 11769659 78 15338828772583945348 12032990 46 18342462568568884771 14325111 11 18410849997214695441 14911166 2 18411139151371294428 14993402 34 18186806885041465204 15310529 11 16660352671585829600 15775835 57 17168153377122091558 16945 1 18410570690922084802 19026448 4 16128650851531899555 19026448 5 16081081584746941731 193761 8 17690837861276254811 20201158 50 17988935457219548118 20645476 183 17749398112960735598 21040471 1 18193829564581710201 21293036 1 18408326596517144396 23235685 24 18335976523553622227 23402655 69 18195224656687498701 23552423 10 17973444304345845170 23559900 14 18340774832112537404 2748010 2 18122339356997953747 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 206.76 5.74 1.2 0.87 0.2 0 0.13 0 1.95 0.03 -0.11 -0.63 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 412.975 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 125.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 14 1 -0.23 10 0.48 11 0.15 12 0.15 15 0.15 16 0.15 2 -0.56 3 -0.14 4 -0.15 5 -0.15 6 0.37 7 -0.15 8 -0.15 9 0.07 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 hydrophobe 1 2 acceptor 6 3 4 5 7 8 9 rings 10 0 0 0 0 0 0 0 1 1