PC-Compounds ::= { { id { id cid 849 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8 }, aid2 { 9, 20, 9, 5, 8, 19, 5, 6, 10, 11, 9, 12, 7, 13, 14, 8, 15, 16, 17, 18 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 9, below 12, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, conformers { { x { { 24356, 10, -4 }, { 22363, 10, -4 }, { -3259, 10, -4 }, { -3361, 10, -4 }, { 3139, 10, -4 }, { -18361, 10, -4 }, { -24794, 10, -4 }, { -17545, 10, -4 }, { 17462, 10, -4 }, { -1646, 10, -4 }, { 1177, 10, -4 }, { 2831, 10, -4 }, { -23025, 10, -4 }, { -20083, 10, -4 }, { -35332, 10, -4 }, { -24571, 10, -4 }, { -18955, 10, -4 }, { -21952, 10, -4 }, { 119, 10, -3 }, { 33785, 10, -4 } }, y { { -10481, 10, -4 }, { 10485, 10, -4 }, { 12187, 10, -4 }, { -12309, 10, -4 }, { -494, 10, -4 }, { -12819, 10, -4 }, { 672, 10, -4 }, { 12022, 10, -4 }, { 738, 10, -4 }, { -11574, 10, -4 }, { -21764, 10, -4 }, { -1861, 10, -4 }, { -20665, 10, -4 }, { -15406, 10, -4 }, { 507, 10, -4 }, { 2458, 10, -4 }, { 11131, 10, -4 }, { 21583, 10, -4 }, { 19809, 10, -4 }, { -9869, 10, -4 } }, z { { -3273, 10, -4 }, { 5446, 10, -4 }, { -68, 10, -3 }, { 3015, 10, -4 }, { -4197, 10, -4 }, { 288, 10, -4 }, { 3333, 10, -4 }, { -3874, 10, -4 }, { -58, 10, -4 }, { 13841, 10, -4 }, { -19, 10, -3 }, { -1508, 10, -3 }, { 6346, 10, -4 }, { -10232, 10, -4 }, { 336, 10, -4 }, { 14159, 10, -4 }, { -14716, 10, -4 }, { -85, 10, -3 }, { -5797, 10, -4 }, { -64, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000035100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 14019, 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 { 30502, 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 { "10857977 72 18264481956936834689", "14325111 11 18411136913814801733", "16714656 1 18335144176319472447", "19973954 147 18412827992678858688", "20645464 45 18343294877538433314", "21040471 1 18262518074534986157", "23552423 10 18186805794061911894", "2748010 2 18409730668465358511", "29004967 10 18265618851838635658", "369184 2 18343299279763906035", "5084963 1 18188217506751449989" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1685, 10, -1 }, { 346, 10, -2 }, { 148, 10, -2 }, { 68, 10, -2 }, { 77, 10, -2 }, { 4, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -2, 10, -1 }, { -27, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 }, { 29, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 331343, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 999, 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, 8, 6, 3, 5, 7, 4, 2, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.65", "19 0.36", "2 -0.57", "20 0.5", "3 -0.9", "5 0.33", "8 0.27", "9 0.66" } }, { 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 { 22, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 1 2 9 anion", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 9, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }