PC-Compounds ::= { { id { id cid 22600970 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 4, 18, 5, 19, 6, 20, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, order { 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 5, bottom 6, below 7, parity any, type tetrahedral }, tetrahedral { center 5, above 2, top 4, bottom 8, below 9, 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 }, conformers { { x { { 4938, 10, -4 }, { -11012, 10, -4 }, { 20276, 10, -4 }, { 2344, 10, -4 }, { -8367, 10, -4 }, { 15646, 10, -4 }, { -227, 10, -3 }, { -21555, 10, -4 }, { -45, 10, -2 }, { 2341, 10, -3 }, { 1451, 10, -3 }, { -10894, 10, -4 }, { -49, 10, -2 }, { 5596, 10, -4 }, { -26752, 10, -4 }, { -20072, 10, -4 }, { -28332, 10, -4 }, { 11687, 10, -4 }, { -17448, 10, -4 }, { 28648, 10, -4 } }, y { { -1368, 10, -3 }, { 14623, 10, -4 }, { 10214, 10, -4 }, { -4715, 10, -4 }, { 5529, 10, -4 }, { 2074, 10, -4 }, { -13296, 10, -4 }, { -749, 10, -4 }, { 11323, 10, -4 }, { -5399, 10, -4 }, { 8404, 10, -4 }, { -19494, 10, -4 }, { -7186, 10, -4 }, { -20307, 10, -4 }, { -5549, 10, -4 }, { -8078, 10, -4 }, { 7018, 10, -4 }, { -20065, 10, -4 }, { 21157, 10, -4 }, { 14233, 10, -4 } }, z { { -9675, 10, -4 }, { 7357, 10, -4 }, { -5772, 10, -4 }, { 1188, 10, -4 }, { -33, 10, -2 }, { 4948, 10, -4 }, { 13028, 10, -4 }, { -7775, 10, -4 }, { -11771, 10, -4 }, { 6935, 10, -4 }, { 13813, 10, -4 }, { 10352, 10, -4 }, { 2172, 10, -3 }, { 16064, 10, -4 }, { 58, 10, -3 }, { -15755, 10, -4 }, { -11498, 10, -4 }, { -6804, 10, -4 }, { 4126, 10, -4 }, { -289, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0158DD0A00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 186207, 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 { 30453, 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 { "137420 1 13248637643250054347", "16714656 1 17987789847137870413", "20096714 4 18337107856726125472", "21040471 1 17968086568750890920", "23552333 60 18192692472269753425", "24536 1 17626359265534713805", "29004967 10 17988917920519866575", "5084963 1 18262503823870460200", "5943 1 11156873516582778610" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 14703, 10, -2 }, { 225, 10, -2 }, { 143, 10, -2 }, { 111, 10, -2 }, { 16, 10, -2 }, { 26, 10, -2 }, { 2, 10, -2 }, { -77, 10, -2 }, { -4, 10, -1 }, { -12, 10, -2 }, { 28, 10, -2 }, { 1, 10, -1 }, { 19, 10, -2 }, { -15, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 269705, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 947, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 18, 44, 39, 49, 42, 14, 9, 43, 37, 45, 41, 47, 19, 1, 15, 20, 50, 48, 35, 3, 13, 36, 52, 21, 10, 4, 46, 38, 12, 40, 17, 22, 31, 8, 26, 25, 11, 27, 7, 6, 33, 30, 28, 29, 23, 32, 24, 16, 51, 5, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.68", "18 0.4", "19 0.4", "2 -0.68", "20 0.4", "3 -0.68", "4 0.28", "5 0.28", "6 0.28" } }, { 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 { 2, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 8, 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 } } }