PC-Compounds ::= { { id { id cid 78976 }, atoms { aid { 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 }, element { f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, f, o, c, c, c, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 23, 24 }, aid2 { 18, 19, 19, 20, 20, 21, 21, 23, 23, 22, 22, 24, 24, 25, 25, 25, 18, 22, 19, 20, 21, 23, 22, 24, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 18, above 1, top 17, bottom 19, below 20, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 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 }, conformers { { x { { -1626, 10, -4 }, { -8365, 10, -4 }, { -1756, 10, -3 }, { 9309, 10, -4 }, { -1787, 10, -4 }, { -37439, 10, -4 }, { -24978, 10, -4 }, { 9216, 10, -4 }, { 23457, 10, -4 }, { -35694, 10, -4 }, { -37587, 10, -4 }, { 14913, 10, -4 }, { 3195, 10, -3 }, { 22573, 10, -4 }, { 37304, 10, -4 }, { 39798, 10, -4 }, { -1694, 10, -3 }, { -7047, 10, -4 }, { -14776, 10, -4 }, { 3915, 10, -4 }, { -27348, 10, -4 }, { -29827, 10, -4 }, { 14873, 10, -4 }, { 22987, 10, -4 }, { 30678, 10, -4 } }, y { { 13568, 10, -4 }, { -4651, 10, -4 }, { -17572, 10, -4 }, { 403, 10, -4 }, { -17537, 10, -4 }, { -2179, 10, -4 }, { 15644, 10, -4 }, { -18797, 10, -4 }, { -18826, 10, -4 }, { -6559, 10, -4 }, { 15149, 10, -4 }, { 6956, 10, -4 }, { -6534, 10, -4 }, { 16384, 10, -4 }, { 18439, 10, -4 }, { 2986, 10, -4 }, { 5779, 10, -4 }, { 1972, 10, -4 }, { -472, 10, -3 }, { -6382, 10, -4 }, { 3409, 10, -4 }, { 4613, 10, -4 }, { -10832, 10, -4 }, { -154, 10, -4 }, { 9444, 10, -4 } }, z { { 1076, 10, -4 }, { 19397, 10, -4 }, { 4441, 10, -4 }, { -20185, 10, -4 }, { -15111, 10, -4 }, { 14419, 10, -4 }, { 1292, 10, -3 }, { 9301, 10, -4 }, { -7151, 10, -4 }, { -12008, 10, -4 }, { -10277, 10, -4 }, { 1523, 10, -3 }, { 15015, 10, -4 }, { -1002, 10, -3 }, { 5843, 10, -4 }, { -9341, 10, -4 }, { -13358, 10, -4 }, { -3554, 10, -4 }, { 7637, 10, -4 }, { -9751, 10, -4 }, { 7648, 10, -4 }, { -7124, 10, -4 }, { -219, 10, -4 }, { 6952, 10, -4 }, { -1777, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0001348000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 270512, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 10148, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10498660 4 16845285021441157217", "10863032 1 17967246520418788098", "10948715 1 18260824934023492476", "11132069 177 18187642569776524468", "11640471 11 18272360997158386884", "12011746 2 17167857569612868486", "12251169 10 17240482554510659240", "12382932 28 15285352920776288216", "12491281 212 17989489602146958587", "12633257 1 16732972133393802164", "12808571 1 18059583532894974412", "13172582 1 16226048842963625343", "13224815 77 18202282515434069385", "13296908 3 16877664539045311059", "13299463 15 13614242611264031502", "13581323 91 16950567704864558489", "14178342 30 16298386838326208473", "14289901 80 18412259519682188491", "15219456 202 18187367605711628807", "15309172 13 18342459244121604127", "15775835 57 17632863022720642568", "16752209 62 14979949234372706309", "16945 1 18188207576766131498", "1813 80 17127353597329599174", "18186145 218 18041002782664965913", "19862831 5 16559034869714534029", "23419403 2 17192695567439264046", "23557571 272 17822023020643703785", "23559900 14 17385724639126464454", "296302 2 18333445452408568293", "3286 77 16916490472402693630", "633830 44 17846229877025247176", "74978 22 11602832314878433333", "77492 1 16988561269122499751" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39224, 10, -2 }, { 611, 10, -2 }, { 164, 10, -2 }, { 16, 10, -1 }, { 1, 10, -1 }, { 13, 10, -2 }, { 2, 10, -2 }, { -189, 10, -2 }, { 33, 10, -2 }, { -49, 10, -2 }, { -7, 10, -2 }, { 26, 10, -2 }, { 1, 10, -1 }, { 16, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 876478, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2057, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 55, 5, 19, 47, 54, 36, 41, 31, 4, 51, 29, 56, 8, 15, 37, 7, 18, 53, 38, 43, 48, 21, 24, 32, 25, 11, 50, 42, 35, 9, 22, 3, 45, 44, 52, 46, 14, 28, 6, 34, 49, 13, 2, 10, 33, 39, 23, 27, 40, 16, 30, 20, 17, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.34", "10 -0.34", "11 -0.34", "12 -0.34", "13 -0.34", "14 -0.34", "15 -0.34", "16 -0.34", "17 -0.56", "18 0.62", "19 0.68", "2 -0.34", "20 0.68", "21 0.68", "22 0.96", "23 0.68", "24 0.68", "25 1.02", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "2", "1 17 acceptor", "5 17 18 19 21 22 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }