PC-Compounds ::= { { id { id cid 16704 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9 }, aid2 { 4, 6, 5, 7, 8, 9, 6, 8, 10, 7, 9, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 6, bottom 8, below 10, parity any, type tetrahedral }, tetrahedral { center 5, above 2, top 7, bottom 9, below 11, 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 }, conformers { { x { { 34331, 10, -4 }, { -29728, 10, -4 }, { 989, 10, -4 }, { 24831, 10, -4 }, { -22712, 10, -4 }, { 28235, 10, -4 }, { -36743, 10, -4 }, { 121, 10, -2 }, { -11301, 10, -4 }, { 28201, 10, -4 }, { -20771, 10, -4 }, { 34376, 10, -4 }, { 2115, 10, -3 }, { -44557, 10, -4 }, { -38706, 10, -4 }, { 12181, 10, -4 }, { 11375, 10, -4 }, { -12452, 10, -4 }, { -11331, 10, -4 } }, y { { 1178, 10, -4 }, { 9488, 10, -4 }, { -1997, 10, -4 }, { -3431, 10, -4 }, { 957, 10, -4 }, { 10985, 10, -4 }, { -195, 10, -3 }, { -8692, 10, -4 }, { -6537, 10, -4 }, { -9032, 10, -4 }, { 4251, 10, -4 }, { 15355, 10, -4 }, { 17795, 10, -4 }, { -19, 10, -3 }, { -10056, 10, -4 }, { -7013, 10, -4 }, { -19466, 10, -4 }, { -17236, 10, -4 }, { -5003, 10, -4 } }, z { { 5653, 10, -4 }, { 4573, 10, -4 }, { -3336, 10, -4 }, { -3844, 10, -4 }, { -4355, 10, -4 }, { -2841, 10, -4 }, { -468, 10, -4 }, { 2433, 10, -4 }, { 2186, 10, -4 }, { -12445, 10, -4 }, { -14465, 10, -4 }, { -10609, 10, -4 }, { 1693, 10, -4 }, { -7745, 10, -4 }, { 6427, 10, -4 }, { 13271, 10, -4 }, { 563, 10, -4 }, { 102, 10, -4 }, { 13043, 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 "0000414000000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 169299, 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 { 15223, 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 { "10857977 72 15936414442023852871", "11062470 55 11239998962095550355", "12162725 195 18411139138423309672", "12932764 1 17240757389352061174", "14325111 11 18411982451125704103", "14390081 3 18413108359553721121", "170605 34 18409167714322685642", "177051 138 12396303659749426465", "190213 19 18272932717429589477", "20281407 28 8862944974202093759", "21293036 1 15769773576114297939", "22485316 2 8646771071080701092", "3248919 1 18412822486446350239" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16761, 10, -2 }, { 676, 10, -2 }, { 98, 10, -2 }, { 7, 10, -1 }, { 12, 10, -1 }, { 1, 10, -1 }, { 1, 10, -2 }, { 134, 10, -2 }, { -32, 10, -2 }, { -25, 10, -2 }, { -3, 10, -2 }, { -4, 10, -2 }, { 1, 10, -2 }, { -15, 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 { 321924, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1045, 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 "2012.02.08" }, value ivec { 6, 39, 9, 31, 40, 30, 24, 7, 47, 20, 5, 26, 29, 45, 8, 16, 46, 1, 41, 38, 4, 34, 18, 43, 12, 15, 36, 37, 32, 3, 33, 44, 21, 28, 35, 27, 42, 13, 19, 14, 17, 11, 2, 22, 25, 23, 10 } } } } }, 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 -0.3", "10 0.1", "11 0.1", "12 0.1", "13 0.1", "14 0.1", "15 0.1", "2 -0.3", "3 -0.56", "4 -0.05", "5 -0.05", "6 -0.05", "7 -0.05", "8 0.38", "9 0.38" } }, { 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 { 52, 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 { "3", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor" } } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }