65409 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 17 15 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 11 12 13 14 14 15 16 15 13 4 5 6 7 11 21 22 10 12 17 10 11 13 14 12 18 15 16 19 16 20 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 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 -4.2219 -0.8715 3.262 1.6499 3.5752 3.8647 3.7738 -0.1758 -0.7036 -1.2369 0.7131 1.0067 -1.5859 -2.6141 -2.9659 -3.4698 -0.2587 1.9436 -3.0073 -4.5428 4.4853 4.833 -2.0986 -2.4598 -0.3897 -0.6314 0.2447 -1.8866 0.3923 2.3623 0.1947 1.4852 0.3286 1.6727 -0.9038 1.7328 -0.6712 0.6277 3.3694 2.2115 2.7438 0.8077 0.5532 -2.0162 -0.0016 -0.0472 -0.0706 -0.0545 1.3839 0.0501 -1.2454 0.0059 -0.0152 0.0078 -0.0308 -0.0171 -0.0186 0.0277 0.0012 0.0241 0.02 -0.0204 0.0453 0.0395 1.5809 -0.0381 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FF8100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -4.731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.797 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18335416833865747331 10616163 171 18339365162725314270 10967382 1 17978511158995571061 11132069 177 18338230475151308049 11543360 7 15647334212140510451 11680986 33 17976824516901582219 11806522 49 18336545039916579925 12032990 46 18411702105804403091 12553582 1 18267585882436148999 13140716 1 18412832404238077969 13296908 3 18341892982959322544 15196674 1 18410575080384130782 15375462 189 18114180826201279843 15536298 74 18271245052890979257 16945 1 18411136974055126641 17804303 29 18342742939928761545 193761 8 17978511163164022269 19422 9 18260271828156284014 20028762 73 17914057753465250823 20281475 54 18410015428986581356 20510252 161 18272931609228080089 20645476 183 17896341214561787238 20645477 70 18120083146986591719 20871998 184 18201719548422144015 20871998 22 18412544353048881545 20871999 31 18408328799624338375 21029758 27 18188782763608672509 21267235 1 18337964470741996366 21501502 16 18338524156831548093 21501925 9 18339916134014388361 2334 1 18266741458080737429 23402539 116 18340760477187265062 23463225 33 18263645069748328854 23532345 42 18341608256702918472 23557571 272 18272657874446931676 23559900 14 18269835333593183110 23598291 2 17749398031292625180 2748010 2 18268435624888903039 43471831 8 18335416807996145723 474 4 16879644897685960756 5104073 3 18413387626938322090 7364860 26 18053947526142981704 77492 1 17676490518924295108 8809292 202 18334580170057492459 9709674 26 18411707556255688566 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 312.48 7.27 2.53 0.77 2.76 0.21 -0.03 3.4 -0.01 -1.19 0 0.55 0 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 639.299 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 186.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.11 10 -0.15 11 0.06 12 -0.3 13 0.18 14 -0.15 15 0.11 16 -0.15 17 0.27 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.5 22 0.5 3 1.51 4 -0.33 5 -0.77 6 -0.77 7 -0.7 8 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 4 3 5 6 7 anion 5 8 9 10 11 12 rings 6 9 10 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 1