6088 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 7 7 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 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 13 6 8 19 7 13 22 4 5 8 7 14 15 6 9 10 16 17 18 11 20 12 21 12 23 24 25 26 27 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 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 1.3302 -3.9602 -0.3682 -1.7109 0.7572 1.8094 -2.6509 0.0152 0.9826 3.0807 2.2492 3.2806 -4.8148 -2.1648 -1.6214 -2.7655 -2.1865 -0.528 1.8715 0.1896 3.8842 -3.8484 2.4288 4.2566 -4.9799 -4.3916 -5.7926 -1.9994 0.4569 -0.7677 -0.3682 0.0853 -0.7122 0.0394 -2.0429 1.4637 -0.1983 1.9918 1.1717 0.8797 -1.1967 0.4622 -0.8098 0.8557 -2.9777 -2.7963 2.1176 -0.8359 1.2287 3.0543 1.603 0.0635 1.7382 1.1765 -0.3057 0.2282 0.4191 0.8874 0.2446 -0.2108 -0.2619 0.0728 0.4309 -0.4901 0.1553 -0.2979 -0.8719 1.4477 1.5997 -0.9476 -0.8304 0.0606 -0.6109 0.7823 -0.8431 0.885 0.2968 -0.5058 -1.5827 -1.4038 -0.48 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000017C800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 14.9217 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18335422408738357961 11031198 65 18409736157533828527 11471102 20 18411699863599411549 12654215 9 18409169900513669864 12730499 353 18334299743427283459 13380535 76 18410576214292543778 13922767 16 18410571790702835376 14251717 144 18341892961505611151 14415576 193 18408605851085648221 14911166 2 18341625810577148758 15219456 202 18334021613744806291 15279308 100 18265904729510323996 15775835 57 18413389864774583677 16945 1 18270982201324792418 18186145 218 18272101520940758913 20606313 2 18411136913630139941 20645477 70 18341895135102370207 20820808 20 18412824689827675451 21524375 3 18336261340131154643 21639500 275 18413100667457321493 22289505 5 18265040341825817469 231179 274 17967808340885689037 23402539 116 18342729758658416468 23402655 69 18343300349527520861 23559900 14 17913233090175000340 25 1 18410294713572136615 2748010 2 18054244386187886122 276578 36 16370440042654255041 3060560 45 18343300344768349767 4072396 5 18337095788400722130 528886 8 18341333383238654394 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 257.57 6.73 1.95 0.81 8.51 0.32 0.01 -3.41 -1.86 -1.08 -0.02 0.28 -0.04 0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 545.959 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 4 11 10 6 9 5 3 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 0.03 10 -0.15 11 -0.15 12 -0.15 13 0.27 18 0.15 19 0.27 2 -0.9 20 0.15 21 0.15 22 0.36 23 0.15 24 0.15 3 -0.18 4 0.18 6 -0.15 7 0.27 8 -0.3 9 -0.15 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 6 1 1 cation 1 1 donor 1 2 cation 1 2 donor 5 1 3 5 6 8 rings 6 5 6 9 10 11 12 rings 13 0 0 0 0 0 0 0 1 1