PC-Compounds ::= { { id { id cid 7042 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { n, n, c, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8 }, aid2 { 9, 10, 4, 5, 9, 6, 10, 7, 11, 8, 12, 8, 13, 14 }, order { triple, triple, single, double, single, double, single, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, conformers { { x { { 22457, 10, -4 }, { 22461, 10, -4 }, { 393, 10, -4 }, { 394, 10, -4 }, { -11687, 10, -4 }, { -11685, 10, -4 }, { -23767, 10, -4 }, { -23765, 10, -4 }, { 12598, 10, -4 }, { 12601, 10, -4 }, { -11874, 10, -4 }, { -11871, 10, -4 }, { -33174, 10, -4 }, { -33172, 10, -4 } }, y { { 20556, 10, -4 }, { -20552, 10, -4 }, { 6974, 10, -4 }, { -6974, 10, -4 }, { 13948, 10, -4 }, { -13949, 10, -4 }, { 6973, 10, -4 }, { -6975, 10, -4 }, { 14487, 10, -4 }, { -14486, 10, -4 }, { 24821, 10, -4 }, { -24823, 10, -4 }, { 12401, 10, -4 }, { -12404, 10, -4 } }, z { { -1, 10, -3 }, { -4, 10, -4 }, { 11, 10, -4 }, { 9, 10, -4 }, { 5, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -8, 10, -4 }, { 0, 10, 0 }, { 2, 10, -4 }, { 4, 10, -4 }, { -8, 10, -4 }, { -9, 10, -4 }, { -17, 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 "00001B8200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 172569, 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 { "12423570 1 15448582388815421733", "14128692 85 18341896234028188543", "161256 15 18408328782581651469", "16945 1 18410856559713636103", "193761 8 18410575084947915525", "20871998 184 17117490312038867828", "21040471 1 18122344854551064585", "23552423 10 18408325509684722591", "241688 4 17978506429888399448", "2748010 2 18408603660710109093", "5084963 1 18129934564659171387" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19583, 10, -2 }, { 32, 10, -1 }, { 233, 10, -2 }, { 6, 10, -1 }, { 16, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -151, 10, -2 }, { 0, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { 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 { 412691, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1065, 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 { "14", "1 -0.56", "10 0.48", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "2 -0.56", "3 0.07", "4 0.07", "5 -0.15", "6 -0.15", "7 -0.15", "8 -0.15", "9 0.48" } }, { 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 { 0, 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 1 acceptor", "1 2 acceptor", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 10, 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 } } }