PC-Compounds ::= { { id { id cid 21613620 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { i, o, n, c, c, c, c, c, c, c, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9 }, aid2 { 6, 5, 14, 10, 6, 8, 10, 7, 9, 7, 11, 9, 12, 13 }, order { single, single, single, triple, double, single, single, double, 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 { { 14279, 10, -4 }, { -33382, 10, -4 }, { 33377, 10, -4 }, { 7805, 10, -4 }, { -19875, 10, -4 }, { 2388, 10, -4 }, { -11452, 10, -4 }, { -617, 10, -4 }, { -14458, 10, -4 }, { 21933, 10, -4 }, { -15799, 10, -4 }, { 3424, 10, -4 }, { -20969, 10, -4 }, { -35383, 10, -4 } }, y { { 26264, 10, -4 }, { 1246, 10, -4 }, { -8213, 10, -4 }, { -3904, 10, -4 }, { -433, 10, -4 }, { 895, 10, -3 }, { 10685, 10, -4 }, { -15023, 10, -4 }, { -13287, 10, -4 }, { -6284, 10, -4 }, { 20656, 10, -4 }, { -25121, 10, -4 }, { -21987, 10, -4 }, { 10764, 10, -4 } }, z { { 27, 10, -4 }, { 14, 10, -4 }, { 8, 10, -4 }, { -15, 10, -4 }, { 0, 10, 0 }, { -28, 10, -4 }, { -21, 10, -4 }, { 5, 10, -4 }, { 13, 10, -4 }, { -2, 10, -4 }, { -2, 10, -3 }, { 19, 10, -4 }, { 31, 10, -4 }, { 4, 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 "0149CC3400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 204727, 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 { 20297, 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 16188360118130450916", "13380535 21 18120386607256987497", "13380535 76 17977092784379064904", "16945 1 18410855443085533603", "193761 8 18050287269103045254", "21040471 1 18050568735706092653", "21501502 16 18196089073698219807", "23402539 116 18200017435681907398", "23402655 69 18050547566662033245", "23552423 10 18191584366085299006", "241688 4 17908150871249817018", "2748010 2 18192714664054535527", "5084963 1 18202279199698159561", "528862 383 18263917911862003592", "68250623 7 18124878112187997719", "7364860 26 18270401736405333392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20688, 10, -2 }, { 391, 10, -2 }, { 234, 10, -2 }, { 63, 10, -2 }, { 54, 10, -2 }, { 1, 10, 0 }, { 0, 10, 0 }, { -12, 10, -2 }, { 0, 10, 0 }, { -163, 10, -2 }, { 0, 10, 0 }, { -7, 10, -2 }, { 8, 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 { 412079, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1251, 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 -0.08", "10 0.48", "11 0.15", "12 0.15", "13 0.15", "14 0.45", "2 -0.53", "3 -0.56", "4 0.07", "5 0.08", "6 0.08", "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 { 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 { "4", "1 1 hydrophobe", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 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 3 } } }