PC-Compounds ::= { { id { id cid 10328 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9 }, aid2 { 4, 5, 14, 3, 4, 10, 11, 5, 6, 12, 13, 7, 8, 15, 9, 16, 9, 17, 18 }, order { single, single, single, single, single, single, single, single, double, single, single, double, 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, 15, 16, 17, 18 }, conformers { { x { { -15608, 10, -4 }, { -16336, 10, -4 }, { -2355, 10, -4 }, { -24535, 10, -4 }, { -2615, 10, -4 }, { 9551, 10, -4 }, { 916, 10, -3 }, { 21465, 10, -4 }, { 21273, 10, -4 }, { -18284, 10, -4 }, { -18475, 10, -4 }, { -33307, 10, -4 }, { -2806, 10, -3 }, { -17871, 10, -4 }, { 9684, 10, -4 }, { 9083, 10, -4 }, { 30985, 10, -4 }, { 3065, 10, -3 } }, y { { -11831, 10, -4 }, { 12309, 10, -4 }, { 712, 10, -3 }, { -544, 10, -4 }, { -6849, 10, -4 }, { 14162, 10, -4 }, { -14114, 10, -4 }, { 6893, 10, -4 }, { -7145, 10, -4 }, { 16329, 10, -4 }, { 19912, 10, -4 }, { -993, 10, -4 }, { -826, 10, -4 }, { -21318, 10, -4 }, { 25004, 10, -4 }, { -24962, 10, -4 }, { 12131, 10, -4 }, { -12638, 10, -4 } }, z { { 822, 10, -4 }, { 932, 10, -4 }, { 11, 10, -3 }, { -1512, 10, -4 }, { 25, 10, -4 }, { -6, 10, -3 }, { 111, 10, -4 }, { -273, 10, -4 }, { -155, 10, -4 }, { 10929, 10, -4 }, { -663, 10, -3 }, { 5021, 10, -4 }, { -11897, 10, -4 }, { -1816, 10, -4 }, { 57, 10, -4 }, { 344, 10, -4 }, { -417, 10, -4 }, { -195, 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 "0000285800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 340873, 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 { 20388, 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 { "12897270 3 18410855494514293589", "16945 1 18410575088963333961", "18185500 45 18338516331068455082", "21040471 1 18266458891823410084", "23402655 69 18268131077838820405", "23552423 10 18333453144494593814", "241688 4 18121501245854460832", "2748010 2 17762338419514916700", "29004967 10 18335144189009156696", "5084963 1 18272090512849882520" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18023, 10, -2 }, { 307, 10, -2 }, { 158, 10, -2 }, { 61, 10, -2 }, { 38, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 7, 10, -2 }, { -14, 10, -2 }, { -3, 10, -2 }, { -1, 10, -2 }, { 1, 10, -2 }, { -2, 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 { 389376, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1006, 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 -0.87", "14 0.4", "15 0.15", "16 0.15", "17 0.15", "18 0.15", "2 0.14", "3 -0.14", "4 0.37", "5 0.1", "6 -0.15", "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 { 6, 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 { "4", "1 1 cation", "1 1 donor", "5 1 2 3 4 5 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 9, 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 } } }