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2.8349 -1.0666 2.4673 -1.4162 -1.2695 -0.529 -2.933 -2.6646 -3.3931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00108B3600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.7214 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15626216935824718713 10299344 5 18334576832445838840 10369192 42 13767920192834002603 10677351 14 18411132558734184669 11181472 205 9727636133930145930 11315181 36 17095530565314923049 11456790 92 11167938053187279014 11477941 20 16805597062952638117 11524674 6 17704065219036473303 11607047 191 18057901156806226857 11761917 87 15769788931651069038 11963148 33 18337097995756430178 12082328 90 16443343140207738529 12144603 126 18040438750459492077 12643181 29 18342452647980265151 13668630 136 18342457028446090824 13690498 29 17821999892540792493 14150023 24 7997972358519375480 14344974 204 17488171793848164239 14856354 85 18343862217555449909 15152005 1 17838050769664036863 15183329 4 17458336451079984275 15352257 5 18201717344835330766 15461852 350 18260834795621767262 16991971 28 18272090513457057172 1754911 235 17530971276633820364 1818759 1 17775010077025704892 20105231 36 16056883508175740508 20554085 129 12107790731471196172 20982279 24 16414658003247729094 21150785 3 17821730520628557344 21267235 1 15195567867554145584 21781051 124 17489594485222410460 21867018 265 18040437711077218310 23522609 53 18190206558100685189 23559900 14 16732986466095411401 246663 6 17489588940193056692 2747138 104 17775563139853920768 3178227 256 15482669079423149628 335507 130 17967537860909172637 397830 11 17559376140949877457 4017518 198 18202275893713442463 44280117 145 13984957242616542977 445580 167 17022624178522690332 44802255 64 13117996713302686033 45377200 153 18273220815979983982 4625314 4 18342454846181153064 504579 68 17458347450886861214 54039377 194 18113904901303783187 57634706 306 15285934615101275468 6009941 240 17346601838141344417 9995097 26 18131355228804573700 999808 66 17632858641774833999 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.06 31.73 2.3 1.77 45.22 1.9 0.37 13.23 9.95 -6.19 0.35 2.53 0.18 -1.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.965 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 326.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 8 15 3 24 16 40 20 41 17 47 46 25 23 11 29 14 27 22 44 39 43 6 12 9 2 5 32 7 26 19 36 35 18 38 37 10 45 34 4 28 30 42 33 13 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 1.45 10 0.36 11 0.36 14 -0.01 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 0.34 21 0.57 22 0.12 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.63 29 0.28 3 -0.65 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.43 7 -0.57 8 -0.85 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 5 8 10 11 12 13 rings 6 14 15 16 17 18 19 rings 6 22 23 24 25 26 27 rings 30 0 0 0 0 0 0 0 1 3