PC-Compounds ::= { { id { id cid 69029 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 }, element { cl, cl, cl, cl, cl, cl, o, c, c, c, c, c, c } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 8, 9, 10, 11, 12 }, aid2 { 8, 8, 9, 10, 11, 12, 13, 9, 10, 11, 12, 13, 13 }, order { single, single, single, single, single, single, double, single, single, double, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13 }, conformers { { x { { 4, 10, -4 }, { 8, 10, -4 }, { 27732, 10, -4 }, { -27725, 10, -4 }, { 27191, 10, -4 }, { -272, 10, -2 }, { -7, 10, -4 }, { 3, 10, -4 }, { 12674, 10, -4 }, { -12672, 10, -4 }, { 1274, 10, -3 }, { -12744, 10, -4 }, { -4, 10, -4 } }, y { { -23695, 10, -4 }, { -23683, 10, -4 }, { -1382, 10, -3 }, { -13833, 10, -4 }, { 1808, 10, -3 }, { 18067, 10, -4 }, { 28524, 10, -4 }, { -13221, 10, -4 }, { -4873, 10, -4 }, { -488, 10, -3 }, { 8551, 10, -4 }, { 8545, 10, -4 }, { 16238, 10, -4 } }, z { { 14717, 10, -4 }, { -14733, 10, -4 }, { 12, 10, -4 }, { 1, 10, -4 }, { 12, 10, -4 }, { 18, 10, -4 }, { -14, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -3, 10, -4 }, { 3, 10, -4 }, { -11, 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 "00010DA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 204612, 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 { 10148, 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 { "10967382 1 18410855455959996421", "12423570 1 12813919101096425115", "12524768 44 17837772231810420231", "13140716 1 18410573942202064456", "16945 1 18122060905730973362", "193761 8 18410575088958221605", "20511035 2 18409176519042305980", "20588541 1 18046630284875817168", "20645476 183 17822875146471244724", "20645477 70 18268140956200258405", "20871998 184 18272366417333346014", "21501502 16 18410576188475059173", "22344851 341 18336820918424245304", "2334 1 18410855494488160013", "23419403 2 16034269817165173445", "23526114 1 18411980264850083565", "23552423 10 18333730186948893464", "23559900 14 18269277851508169894", "241688 4 18410855430063423553", "2748010 2 18411982459562645012", "5084963 1 18342176665322682155", "66348 1 18411417280526452213", "68250623 7 18410858762958311234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27288, 10, -2 }, { 36, 10, -1 }, { 331, 10, -2 }, { 98, 10, -2 }, { 0, 10, 0 }, { 45, 10, -2 }, { 0, 10, 0 }, { 77, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -84, 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 { 513642, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1726, 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 } } } } }, 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 -0.29", "11 0.15", "12 0.15", "13 0.54", "2 -0.29", "3 -0.14", "4 -0.14", "5 -0.14", "6 -0.14", "7 -0.57", "8 0.86" } }, { 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 { 2, 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 { "2", "1 7 acceptor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }