PC-Compounds ::= { { id { id cid 7819 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9 }, aid2 { 4, 7, 7, 4, 5, 6, 10, 11, 12, 13, 14, 15, 16, 17, 18, 8, 9, 19, 20, 21 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 16, 17, 18, 19, 20, 21 }, conformers { { x { { -144, 10, -3 }, { -15742, 10, -4 }, { 227, 10, -2 }, { 9809, 10, -4 }, { 24374, 10, -4 }, { 34795, 10, -4 }, { -13621, 10, -4 }, { -23982, 10, -4 }, { -36893, 10, -4 }, { 22104, 10, -4 }, { 8948, 10, -4 }, { 9939, 10, -4 }, { 33634, 10, -4 }, { 24766, 10, -4 }, { 16085, 10, -4 }, { 44022, 10, -4 }, { 33859, 10, -4 }, { 35844, 10, -4 }, { -20956, 10, -4 }, { -44496, 10, -4 }, { -40232, 10, -4 } }, y { { 2693, 10, -4 }, { -14262, 10, -4 }, { 1847, 10, -4 }, { -5735, 10, -4 }, { 1414, 10, -3 }, { -7379, 10, -4 }, { -289, 10, -3 }, { 7273, 10, -4 }, { 4313, 10, -4 }, { 5402, 10, -4 }, { -14534, 10, -4 }, { -9083, 10, -4 }, { 19464, 10, -4 }, { 11317, 10, -4 }, { 21168, 10, -4 }, { -2105, 10, -4 }, { -16009, 10, -4 }, { -11116, 10, -4 }, { 17098, 10, -4 }, { 1178, 10, -3 }, { -5417, 10, -4 } }, z { { -215, 10, -3 }, { 4333, 10, -4 }, { -3315, 10, -4 }, { -27, 10, -4 }, { 5641, 10, -4 }, { -1981, 10, -4 }, { 433, 10, -4 }, { -234, 10, -3 }, { -593, 10, -4 }, { -13681, 10, -4 }, { -6519, 10, -4 }, { 1042, 10, -3 }, { 3219, 10, -4 }, { 16217, 10, -4 }, { 4311, 10, -4 }, { -4622, 10, -4 }, { -8659, 10, -4 }, { 8262, 10, -4 }, { -5785, 10, -4 }, { -2628, 10, -4 }, { 2841, 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 "00001E8B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 116591, 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 { "11062470 55 13110956513809877239", "12932741 1 18342183301247380430", "12932764 1 14562807802432392414", "14325111 11 18410855485903240343", "14390081 3 18412541024523288017", "19973954 147 18338801229213546760", "20201158 50 18272091561033100686", "20645464 45 18410860949381378159", "3248919 1 17823131388240862414" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17348, 10, -2 }, { 619, 10, -2 }, { 121, 10, -2 }, { 68, 10, -2 }, { 96, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { 59, 10, -2 }, { 24, 10, -2 }, { -38, 10, -2 }, { -19, 10, -2 }, { -8, 10, -2 }, { 3, 10, -2 }, { 4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 320341, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1101, 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 { 1, 4, 13, 12, 10, 2, 5, 9, 6, 8, 3, 7, 11 } } } } }, 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 -0.43", "19 0.15", "2 -0.57", "20 0.15", "21 0.15", "4 0.28", "7 0.71", "8 -0.14", "9 -0.3" } }, { 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 { "3", "1 2 acceptor", "1 9 hydrophobe", "3 3 5 6 hydrophobe" } } }, count { heavy-atom 9, 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 } } }