PC-Compounds ::= { { id { id cid 9528 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, element { f, f, f, f, f, f, o, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 10, 10, 10, 11, 11, 11, 8, 9, 10, 12, 13, 11, 14, 15 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 }, conformers { { x { { 23817, 10, -4 }, { 35269, 10, -4 }, { 23997, 10, -4 }, { -23814, 10, -4 }, { -35275, 10, -4 }, { -23994, 10, -4 }, { 8, 10, -4 }, { 11747, 10, -4 }, { -11753, 10, -4 }, { 23825, 10, -4 }, { -23827, 10, -4 }, { 11898, 10, -4 }, { 119, 10, -2 }, { -119, 10, -2 }, { -11902, 10, -4 } }, y { { 822, 10, -3 }, { -7019, 10, -4 }, { 798, 10, -3 }, { 8217, 10, -4 }, { -7013, 10, -4 }, { 7982, 10, -4 }, { -888, 10, -4 }, { -887, 10, -3 }, { -8877, 10, -4 }, { 135, 10, -4 }, { 134, 10, -4 }, { -15155, 10, -4 }, { -1533, 10, -3 }, { -15161, 10, -4 }, { -15331, 10, -4 } }, z { { -10799, 10, -4 }, { -194, 10, -4 }, { 1101, 10, -3 }, { 108, 10, -2 }, { 192, 10, -4 }, { -11008, 10, -4 }, { -1, 10, -4 }, { -69, 10, -4 }, { 67, 10, -4 }, { 27, 10, -4 }, { -27, 10, -4 }, { -9041, 10, -4 }, { 8779, 10, -4 }, { 904, 10, -3 }, { -8785, 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 "0000253800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 110156, 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 { "11062470 55 9367347028682268523", "12897270 3 17775565338333635699", "12932764 1 18410849966865243558", "14325111 11 18410856563940226498", "14390081 3 18131912663091481219", "21028194 46 18411135839909570839", "3248919 1 18410858762958239782", "369184 2 15719106972595084183", "5084963 1 18334857220711316946" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17686, 10, -2 }, { 577, 10, -2 }, { 99, 10, -2 }, { 89, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { -17, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -29, 10, -2 }, { 1, 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 { 3439, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1084, 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 "2010.05.05" }, 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 { "11", "1 -0.34", "10 1.02", "11 1.02", "2 -0.34", "3 -0.34", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.56", "8 0.28", "9 0.28" } }, { 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 { 4, 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 { "1", "1 7 acceptor" } } }, count { heavy-atom 11, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }