42601348 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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 11 12 13 13 15 12 25 11 9 14 18 9 16 14 16 14 21 22 16 23 24 9 10 11 12 17 13 15 15 19 20 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 8 10 11 9 3 4 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 3.879 0.7208 -1.3686 -1.1006 -3.2697 -3.4526 -3.0025 0.7826 -0.5579 1.6614 1.3845 2.9932 2.8725 -2.7283 3.6012 -2.415 1.2435 -0.9698 3.3405 4.6851 -4.4667 -2.9986 -2.4428 -4.0112 3.3664 -1.996 2.4615 1.0594 -1.327 -0.3093 2.044 -2.6561 0.057 -0.0551 -1.0951 1.4308 -0.9441 1.4924 0.882 0.3681 -1.4126 -2.0968 1.9879 2.47 0.4285 2.0307 2.9507 -3.5018 -2.7609 -2.8228 0.0009 0.0013 0.0003 -0.0001 0.0001 -0.0008 0.0005 -0.0006 -0.0001 -0.001 -0.0001 -0.0007 0.0002 -0.0001 -0.0003 0.0003 -0.0008 0.0001 0.0007 -0.0001 -0.0012 -0.0009 0.0006 0.0007 0.001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 028A0B8400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.7046 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411696620909938368 10616163 171 18339928224347657982 10967382 1 18194683661604151750 11132069 177 18410004408374845568 116883 192 18055360128549795508 11769659 78 18411415146022736038 13140716 1 18411131407867162682 13296908 3 18410856568509539382 14144814 61 18411419535384120272 14178342 30 18338220657198928616 14325111 11 18410855477392628384 14965852 173 18411699898212279483 15196674 1 18410856546807726148 15375462 189 17896318021922979258 15375462 6 18122626321048402711 15442244 35 18411137996183418680 15536298 74 18342457049957688216 16945 1 18122344841850538664 17804303 29 18339647732928624302 17990270 104 18337390543152515618 18186145 218 17749387036049817870 18522853 266 18408890637265677980 19591789 44 16468695386857091328 200 152 18059847428818573207 20559304 39 18266178529259235276 20645477 70 18412541002953779166 21267235 1 18410583885162227986 21501502 16 18409451422455361556 221490 88 18336553827715378562 2334 1 18411138077798353230 23402539 116 18128807561204579949 23463225 33 18410575076447658308 23559900 14 18269833134728481842 2748010 2 18411980273687866532 3084891 72 18052533270964023553 3312278 4 18413393150382574832 335352 9 18194402190917101596 5104073 3 18411418410123801594 69090 78 18411978040626625911 7364860 26 18269835492143391912 74978 22 18410291402215706857 7832392 63 18410572864212687064 8809292 202 18335425625473872250 93112 12 18410292514506663647 9709674 26 18337394953873490634 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 292.63 6.65 2.49 0.58 0.15 0.12 0 1.22 0 -0.71 0 0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 636.214 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 154.4 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 25 1 -0.53 10 -0.15 11 0.54 12 0.08 13 -0.14 14 0.55 15 -0.15 16 0.71 17 0.15 18 0.4 19 0.15 2 -0.57 20 0.15 21 0.4 22 0.4 23 0.4 24 0.4 25 0.45 3 -0.55 4 -0.62 5 -0.66 6 -0.85 7 -0.85 8 0.01 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 acceptor 1 3 donor 1 6 donor 1 7 donor 4 3 5 6 14 cation 4 4 5 7 16 cation 6 3 4 5 9 14 16 rings 6 8 10 11 12 13 15 rings 16 0 0 0 1 1 0 0 1 45