94429 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 17 17 17 8 8 8 6 6 6 1 2 3 4 5 6 7 7 8 8 9 10 10 10 11 11 11 10 12 11 12 12 1 1 1 1 1 1 1 1 1 1 2 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 -3.6762 -2.6085 -2.6415 3.6761 2.6412 2.6091 -1.0989 1.0989 -0.0001 -2.4297 2.4298 0 -1.4517 0.7598 0.9437 -1.4516 0.944 0.7593 -0.745 -0.745 1.2826 -0.1779 -0.1779 0.0598 0.0382 -1.4943 1.3939 -0.0389 -1.3941 1.4944 0.0116 -0.0114 0.0004 0.0254 -0.0255 0.0003 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000170DD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.0445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12916754 54 18187368744147195511 12932764 1 18410856563934789350 13296908 3 18410287012616725039 14144814 61 18131634478022906474 14325111 11 18410857667752024866 177051 138 18409728469468801370 18186145 218 18114183008102785390 18342897 69 18131072688138163239 19422 9 18410586079779558055 20281475 54 18341619157599356718 20339313 130 18187940430396185460 20645477 70 17095519621284325562 20653085 51 17603866659260534613 23402539 116 15338546121514520465 23557571 272 18187910816106582197 3248919 1 18410854360616579494 5084963 1 18334575745739861562 8030462 33 18131070424305029509 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 240.57 6.87 1.46 1.39 0 0.27 0 1.81 0 0 0 0 -0.65 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 411.868 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.29 10 1.15 11 1.15 12 0.87 2 -0.29 3 -0.29 4 -0.29 5 -0.29 6 -0.29 7 -0.43 8 -0.43 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 12 0 0 0 0 0 0 0 1 1