9212 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 7 6 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 1 1 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 16 4 8 5 9 6 10 7 11 7 17 18 12 19 13 20 14 21 15 22 14 23 15 24 25 26 1 1 1 1 2 1 2 1 2 1 2 2 1 1 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 25 26 0 -1.2993 1.2993 -1.6244 1.6245 -0.6682 0.6682 -2.3603 2.3603 -2.9886 2.9886 -3.6987 3.6987 -4.0143 4.0143 0 -1.126 1.1261 -2.1394 2.1393 -3.2731 3.2731 -4.4845 4.4844 -5.0513 5.0514 -1.1496 -0.6142 -0.6142 0.7478 0.7477 1.8583 1.8583 -1.5541 -1.5541 1.1236 1.1236 -1.1666 -1.1666 0.18 0.18 -2.167 2.8486 2.8486 -2.621 -2.621 2.1753 2.1753 -1.9155 -1.9155 0.501 0.5009 -0.0013 -0.0005 -0.0006 0.0003 -0.0002 -0.001 -0.0012 -0.0007 0.0002 0.0012 0.0004 0.0002 0.0007 0.0013 0.0012 -0.0018 -0.0018 -0.0023 -0.0015 0.0001 0.0018 0.0005 0.0001 0.0011 0.0021 0.0017 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023FC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.244 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.383 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411693288326384071 10608611 8 18410569591400264608 10616163 171 18412548733826346518 10618630 7 18409730651338301692 10967382 1 18410574015269067174 11132069 177 18411412908281296056 11471102 20 18410288129360878732 11543360 7 15647345176864937043 11806522 49 18337951311099169647 12032990 46 18410578383198033703 13221675 6 18410572885639855843 13296908 3 18410292510174772967 14115302 16 17895485798746859183 14144814 61 18411700975995850299 14325111 11 18410575088968738624 15196674 1 18410573989446476901 15375462 189 18187646868785541699 15442244 35 18194401091722212010 15536298 74 18342738537576740120 16945 1 18410856555345101600 17804303 29 18341898502024186761 18186145 218 17749103387566519287 18522853 276 18413387644028617136 19107657 46 18411699885100615374 200 152 18059848485427818799 20201158 50 18409449189098799851 20510252 161 18200875063141242209 20645477 70 18412823564609937239 21249577 43 18410291414995009781 21267235 1 18410865360028175330 21501502 16 18411140233655716456 21501925 9 18410566297502856842 221490 88 18263370359186828058 2334 1 18410574015216241702 23402539 116 18342166765517977910 23402655 69 18411416189583679732 23463225 33 18409731763645160588 23559900 14 18340199679682235338 2748010 2 18411134740376623324 2871803 45 18334571330597994310 3312278 4 18411140233692607401 335352 9 18122624959475237373 34934 24 18410847767841760650 5104073 3 18410855460128169280 537710 114 18410580599464728404 69090 78 18342452643163194967 7364860 26 18197216056085046824 8809292 202 18260833721453013147 9709674 26 18411142437101007630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 303.71 7.26 1.96 0.61 0 0.23 0 -1.46 0 0 0 0 0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 672.257 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 160.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.6 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.4 17 0.15 18 0.15 19 0.15 2 0.1 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 0.1 4 0.03 5 0.03 6 -0.18 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 cation 1 1 donor 6 2 4 8 10 12 14 rings 6 3 5 9 11 13 15 rings 7 1 2 3 4 5 6 7 rings 15 0 0 0 0 0 0 0 1 1