54715901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 3 -1 1 1 2 3 4 4 4 5 5 5 6 7 7 8 9 9 9 4 6 6 8 5 10 11 12 13 14 7 8 15 9 16 17 18 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 6 15 8 3 9 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.4739 0.3064 -2.6104 2.7137 3.8562 0.3527 -0.8181 -2.0979 -3.1765 2.7711 2.7714 3.8016 3.8019 4.8214 -0.5937 -3.813 -3.8134 -2.758 -0.4446 1.547 0.996 0.271 -0.7222 0.3275 -0.5882 -0.1577 -1.2289 0.9014 0.9019 -1.3725 -1.372 -0.2081 -1.6522 -1.1512 -1.1514 -2.2427 -0.0002 0.0002 -0.0001 0.0002 0.0001 -0.0002 -0.0003 0 0.0003 0.8946 -0.8938 0.8794 -0.8796 0.0004 -0.0003 0.8913 -0.8904 0.0004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E5FD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 15.1619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18341883113087585808 11062470 55 17989487411602815816 12032990 46 18411986866420766566 12932764 1 17274816991104908254 14325111 11 18410573993994638786 23402539 116 17917140620923106205 23552423 10 18259705622475097636 29004967 10 18342178877309720290 3248919 1 17095527317954961818 5460574 1 9223236242884412131 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 5.99 1.21 0.58 2.53 0.2 0 -1.91 0 -0.4 0 0.01 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 315.09 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 104.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 15 9 13 3 5 11 2 14 4 10 6 12 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.43 15 0.15 2 -0.57 3 -0.85 4 0.28 6 0.71 7 -0.14 8 -0.29 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 1 2 acceptor 9 0 0 0 1 1 0 0 1 1