PC-Compounds ::= { { id { id cid 5375921 }, 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, 26 }, element { cl, cl, cl, cl, cl, cl, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 15, 16 }, aid2 { 11, 12, 12, 14, 15, 16, 8, 10, 11, 17, 13, 14, 15, 10, 12, 13, 18, 19, 20, 12, 21, 16, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 11, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 10, top 12, bottom 13, below 18, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 12, below 21, parity any, type tetrahedral }, planar { left 13, ltop 8, lbottom 9, right 16, rtop 6, rbottom 26, parity same, type planar } }, 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, 26 }, conformers { { x { { -28468, 10, -4 }, { -34944, 10, -4 }, { -17336, 10, -4 }, { 16127, 10, -4 }, { 20453, 10, -4 }, { 29466, 10, -4 }, { -3072, 10, -4 }, { 10053, 10, -4 }, { -7348, 10, -4 }, { -6509, 10, -4 }, { -15263, 10, -4 }, { -18438, 10, -4 }, { 6429, 10, -4 }, { 1206, 10, -3 }, { 22738, 10, -4 }, { 14051, 10, -4 }, { -1777, 10, -4 }, { -9401, 10, -4 }, { -16294, 10, -4 }, { -683, 10, -4 }, { -13312, 10, -4 }, { 3821, 10, -4 }, { 20697, 10, -4 }, { 24818, 10, -4 }, { 31826, 10, -4 }, { 11085, 10, -4 } }, y { { -19908, 10, -4 }, { 8648, 10, -4 }, { 18021, 10, -4 }, { -2401, 10, -3 }, { -7662, 10, -4 }, { 20029, 10, -4 }, { -11322, 10, -4 }, { -4466, 10, -4 }, { 10248, 10, -4 }, { -2747, 10, -4 }, { -8302, 10, -4 }, { 6702, 10, -4 }, { 10046, 10, -4 }, { -7021, 10, -4 }, { -9086, 10, -4 }, { 20831, 10, -4 }, { -21959, 10, -4 }, { 19154, 10, -4 }, { -5677, 10, -4 }, { -1543, 10, -4 }, { -9905, 10, -4 }, { -4132, 10, -4 }, { -1581, 10, -4 }, { -19707, 10, -4 }, { -37, 10, -2 }, { 30936, 10, -4 } }, z { { 1554, 10, -4 }, { -4911, 10, -4 }, { 15723, 10, -4 }, { 18566, 10, -4 }, { -23974, 10, -4 }, { 7443, 10, -4 }, { -43, 10, -2 }, { 828, 10, -4 }, { -8527, 10, -4 }, { -1662, 10, -3 }, { 4962, 10, -4 }, { 1769, 10, -4 }, { -2044, 10, -4 }, { 15903, 10, -4 }, { -6486, 10, -4 }, { 115, 10, -4 }, { -6524, 10, -4 }, { -14529, 10, -4 }, { -20656, 10, -4 }, { -25596, 10, -4 }, { 15539, 10, -4 }, { 22428, 10, -4 }, { 19766, 10, -4 }, { -5058, 10, -4 }, { -3796, 10, -4 }, { -2349, 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 "005207B100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 880284, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5074, 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 { "10863032 1 18340201985425636633", "10948715 1 18339352093018266369", "11578080 2 17532915139718725508", "11680611 10 18410013195925438651", "12423570 1 9451327666634674366", "12507560 14 17904179465694960219", "13024252 1 11247634808621421314", "14648413 74 18059871523041856036", "14787075 74 17691404530861356097", "14817 1 12809287151024849692", "15219456 202 18200602504663960653", "15557651 10 17827955890433867213", "16945 1 18127432080172744375", "18186145 218 18339359661515591589", "21524375 3 18124866013439529352", "22344851 341 18336260249124844769", "22802520 49 17773899565185109677", "23419403 2 16248634185971375612", "2748010 2 18341061808087786021", "3286 77 17898272932364960325", "5084963 1 18116174305259759365", "528886 8 17769679515098365598", "68250623 7 18127722445716044052", "7364860 26 18335126566953799490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34049, 10, -2 }, { 42, 10, -1 }, { 247, 10, -2 }, { 187, 10, -2 }, { 165, 10, -2 }, { 3, 10, -2 }, { 29, 10, -2 }, { 46, 10, -2 }, { -2, 10, -2 }, { -57, 10, -2 }, { -108, 10, -2 }, { -99, 10, -2 }, { -63, 10, -2 }, { -7, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 665339, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.07.16" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.29", "11 0.29", "12 0.58", "13 -0.28", "14 0.29", "15 0.29", "16 -0.01", "2 -0.29", "26 0.15", "3 -0.29", "4 -0.29", "5 -0.29", "6 -0.14", "8 0.14", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 28, 10, -1 } }, { 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 { "1", "7 7 8 9 10 11 12 13 rings" } } }, count { heavy-atom 16, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }