7107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 5 6 3 4 15 16 5 7 6 8 9 10 11 17 12 18 13 19 14 20 13 21 14 22 23 24 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 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 23 24 -0.0001 0 -1.2495 1.2496 -1.1823 1.1822 -2.5045 2.5045 -2.3527 2.3528 -3.6727 3.6727 -3.5967 3.5967 0.0002 -0.0002 -2.5771 2.5771 -2.302 2.3021 -4.6414 4.6414 -4.5059 4.506 -1.3501 1.5781 0.748 0.748 -0.6482 -0.6482 1.3716 1.3716 -1.4119 -1.4119 0.6088 0.6088 -0.7824 -0.7824 2.2163 2.215 2.4563 2.4563 -2.4975 -2.4975 1.0999 1.0999 -1.3763 -1.3762 -0.0017 -0.0005 -0.0014 -0.0008 -0.0011 -0.0011 -0.0005 0.0003 0.0003 -0.0003 0.0014 0.0017 0.0021 0.0014 -0.8926 0.8925 -0.0005 0.0007 0.0007 -0.0004 0.0026 0.0029 0.0035 0.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001BC300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.0288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.353 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410852161593707205 10967382 1 18410575067530786438 11132069 177 18411694391837398304 11471102 20 18410851057876399820 11806522 49 18338231695333619679 12032990 46 18410579482709739427 13221675 6 18410573985151496610 13296908 3 18410576184174856099 13380535 76 18410855464423525351 14144814 61 18410856551055129851 14325111 11 18410856559645278688 15196674 1 18410855460128194277 15219456 202 18411981360035010932 15442244 35 18194965141123847146 15536298 74 18342739620029733504 15775835 57 18410860961981371904 16945 1 18194402190896008648 17844478 74 18040721350727780981 18186145 218 18040432170358175734 18522853 276 18413668015193516456 193761 8 17617941331223651525 200 152 18059846286425655797 20201158 50 18411138021731786739 20510252 161 18272934890693967929 20645477 70 18340483383251535991 21267235 1 18410865360028175330 21501502 16 18410856563934776356 21501925 9 18410001144252383202 221490 88 18336554914305077250 2334 1 18410575119022817284 23402539 116 18343291570144642206 23402655 69 18341046341789454685 23463225 33 18408886226397574724 23559900 14 18341608167030987514 2748010 2 18410855464423142236 3312278 4 18411984671523426569 335352 9 18122624946542778237 474 4 16951980668070789852 5104073 3 18410573993741393224 528886 8 18411132537105860274 53812653 166 18343297106595123400 57096353 35 18338517563655432868 69090 78 18342734118166227431 7364860 26 18269273637369954600 8809292 202 18261116295920291571 9709674 26 18411423924915147462 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.24 6.62 1.74 0.61 0 0.04 0 -0.29 0.01 0 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 631.323 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 22 1 -0.17 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 17 0.15 18 0.15 19 0.15 2 0.29 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.14 4 -0.14 5 0.08 6 0.08 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 6 1 2 3 4 5 6 rings 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings 14 0 0 0 0 0 0 0 1 1