18614785 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 28 17 17 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 10 10 10 10 11 12 12 13 13 15 16 16 17 18 19 19 19 20 21 17 18 13 22 22 22 14 9 15 16 11 11 13 23 24 12 14 15 14 25 26 17 18 20 21 20 21 22 27 28 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 13 3 10 14 25 3 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 28 -0.414 -0.4835 5.8698 -5.3739 -5.3654 -5.4078 4.7234 0.8293 1.4909 4.0404 2.7549 2.9053 5.0936 4.2784 1.649 -0.5637 -1.2455 -1.2763 -3.3521 -2.6397 -2.6705 -4.8427 4.1797 4.1247 5.7324 1.2709 -3.1689 -3.233 2.6368 -2.6432 1.0107 1.2273 -0.8697 -0.3025 -1.5467 -0.0093 0.8206 0.9964 0.5148 -0.4671 0.163 -0.7577 -0.81 -0.0031 1.166 -1.1659 0.0098 1.1724 -1.1593 0.0168 2.0697 0.7669 -0.4322 -1.5054 2.0852 -2.0621 -0.6597 0.77 -0.3161 -0.4294 -0.9831 1.1157 -1.3442 0.096 0.9482 1.2303 0.6894 -0.2807 0.4074 -0.5282 -0.6711 0.0512 -0.2867 0.3446 -0.0377 -0.3311 0.3004 -0.085 1.0736 2.2971 1.0665 -1.4086 -0.5948 0.5281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011C0A0100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 76.6312 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.65 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18115301159831006908 10906281 52 18338254728926717004 12011746 2 18411134744687499349 12236239 1 16732699445988101104 12403259 415 18410009897063604925 12596602 18 16660645180565918432 12916748 109 18260270733013346744 12969540 114 18262780926834312143 13140716 1 18117284864234315929 13533116 47 17560805394708396862 13544592 145 18341899584414039090 13862211 1 18334287674110408099 14386348 63 18342459248690851874 14790565 3 18334300855217820733 15099037 51 18334857233896931719 15196674 1 18338233765154168513 19141452 34 18130506422385587071 200 152 17060618897578331275 20028762 73 18268434723463657747 20510252 161 18339077090594285152 20645477 56 18408600392018470184 20645477 70 17704077249023636910 21033648 29 18340753893287685281 21267235 1 18334584541859218593 21285901 2 18341616975655432332 221357 26 18060417984747865784 2297311 6 18335992986516864836 23402539 116 18410847776684961567 23536379 177 16917071049192093651 23557571 272 18409448064266157604 23559900 14 18410579492112122438 23569914 152 17045400286972128719 283562 15 18337106761868499153 2871803 45 18410572847238455238 3004659 81 18335141943664900958 34934 24 18335696148189207923 350125 39 18044370518204071338 351380 180 18343298167193361506 3545911 37 18413108377382521184 4340502 62 15646774474606232561 5104073 3 18265894666064281672 542803 24 16343704326508410771 59755656 215 18335139735281720598 69090 78 18130783477693328439 9709674 26 18341333387692390222 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 411.56 12.02 1.98 0.99 0.77 0.01 0.03 -0.37 -0.8 0.39 -0.08 -0.51 0.09 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 897.093 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 229.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 25 1 -0.18 10 0.18 11 0.11 12 -0.09 13 0.4 14 0.6 15 -0.3 16 -0.02 17 0.18 18 0.18 19 -0.14 2 -0.18 20 -0.15 21 -0.15 22 1.16 26 0.15 27 0.15 28 0.15 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.57 8 0.59 9 -0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 7 acceptor 1 9 acceptor 5 10 11 12 13 14 rings 5 8 9 11 12 15 rings 6 16 17 18 19 20 21 rings 22 1 0 1 0 0 0 0 1 2