PC-Compounds ::= { { id { id cid 31369 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, element { cl, c, c, c, c, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10 }, order { single, single, double, double, single, single, single, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10 }, conformers { { x { { -8207, 10, -4 }, { -498, 10, -3 }, { 8713, 10, -4 }, { -15403, 10, -4 }, { 19876, 10, -4 }, { 9988, 10, -4 }, { -25647, 10, -4 }, { -14022, 10, -4 }, { 29578, 10, -4 }, { 19811, 10, -4 } }, y { { -15766, 10, -4 }, { 1286, 10, -4 }, { 6077, 10, -4 }, { 9721, 10, -4 }, { -1318, 10, -4 }, { 16894, 10, -4 }, { 6124, 10, -4 }, { 20491, 10, -4 }, { 3551, 10, -4 }, { -12155, 10, -4 } }, z { { 0, 10, 0 }, { 1, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { -1, 10, -4 }, { 1, 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 "00007A8900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 62156, 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 { "139733 1 9293641270967028163", "16714656 1 18334864878748840596", "20096714 4 18336828593589065440", "21015797 1 9653372875424950133", "21040471 1 18338517430548479776", "24536 1 18340756152381960060", "29004967 10 17543068334647138659", "5460574 1 9223221949370589472", "5943 1 17115840962818732499" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 10477, 10, -2 }, { 221, 10, -2 }, { 142, 10, -2 }, { 62, 10, -2 }, { 88, 10, -2 }, { 53, 10, -2 }, { 0, 10, 0 }, { -19, 10, -2 }, { 0, 10, 0 }, { -68, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 17939, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 712, 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 "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 { "10", "1 -0.14", "10 0.15", "2 0.14", "3 -0.15", "4 -0.3", "5 -0.3", "6 0.15", "7 0.15", "8 0.15", "9 0.15" } }, { 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 { 1, 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 5 hydrophobe" } } }, count { heavy-atom 5, 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 } } }