PC-Compound ::= { id { id cid 323 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10 }, aid2 { 4, 11, 11, 4, 5, 6, 7, 8, 12, 10, 13, 9, 14, 9, 15, 16, 11, 17 }, order { single, single, double, single, double, single, double, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { -10575, 10, -4 }, { -33191, 10, -4 }, { 4475, 10, -4 }, { 2469, 10, -4 }, { 17547, 10, -4 }, { -711, 10, -3 }, { 13138, 10, -4 }, { 28349, 10, -4 }, { 26145, 10, -4 }, { -19433, 10, -4 }, { -21815, 10, -4 }, { 19479, 10, -4 }, { -5589, 10, -4 }, { 11412, 10, -4 }, { 38507, 10, -4 }, { 34587, 10, -4 }, { -28129, 10, -4 } }, y { { 11268, 10, -4 }, { 7644, 10, -4 }, { -7862, 10, -4 }, { 5916, 10, -4 }, { -1278, 10, -3 }, { -1663, 10, -3 }, { 14878, 10, -4 }, { -3906, 10, -4 }, { 9888, 10, -4 }, { -11484, 10, -4 }, { 307, 10, -3 }, { -23478, 10, -4 }, { -27366, 10, -4 }, { 25596, 10, -4 }, { -7758, 10, -4 }, { 16723, 10, -4 }, { -17966, 10, -4 } }, z { { 4, 10, -4 }, { -7, 10, -4 }, { -1, 10, -4 }, { 2, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { 1, 10, -4 }, { -2, 10, -4 }, { 0, 10, 0 }, { 4, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { 3, 10, -4 }, { -3, 10, -4 }, { 0, 10, 0 }, { 6, 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 "0000014300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 345205, 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 { 1525, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12524768 44 18340210699946065110", "12897270 3 18411419539800426348", "13380535 21 18337407022599262318", "13380535 76 18411133649465823814", "14325111 11 18410575110543827873", "15775835 57 18408328795355900444", "16945 1 18410855434495579526", "17844478 74 17968106321616780137", "19973954 147 18337675346380707938", "20201158 50 18413107234341075766", "21040471 1 18338517559555637282", "21501502 16 18338232781633187414", "23235685 24 18411975853918722377", "23402655 69 18341883070692041413", "23463225 33 18335416829655078626", "23552423 10 18189334730982694670", "23559900 14 18342466950537839916", "241688 4 17260475768854726274", "2748010 2 18338517572255961958", "369184 2 18411417349251145235", "5084963 1 18272650151388851866", "528886 8 18411132545732750578", "53812653 166 18342733052951086632", "63268167 104 18411703166429177904" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21464, 10, -2 }, { 42, 10, -1 }, { 169, 10, -2 }, { 6, 10, -1 }, { 76, 10, -2 }, { 17, 10, -2 }, { 0, 10, 0 }, { -7, 10, -1 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 2, 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 { 468748, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1163, 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 "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "17", "1 -0.23", "10 -0.14", "11 0.71", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.57", "3 0.03", "4 0.08", "5 -0.15", "6 -0.18", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "3", "1 2 acceptor", "6 1 3 4 6 10 11 rings", "6 3 4 5 7 8 9 rings" } } }, count { heavy-atom 11, 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 } }