PC-Compounds ::= { { id { id cid 774 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 6, 6, 7, 8 }, aid2 { 5, 8, 13, 6, 16, 17, 7, 8, 5, 6, 9, 10, 7, 11, 12, 14, 15 }, order { single, single, single, single, single, single, single, double, single, 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 { { -11204, 10, -4 }, { 35306, 10, -4 }, { -22425, 10, -4 }, { 12012, 10, -4 }, { -2479, 10, -4 }, { 21319, 10, -4 }, { -9277, 10, -4 }, { -23252, 10, -4 }, { 13834, 10, -4 }, { 14098, 10, -4 }, { 19291, 10, -4 }, { 19687, 10, -4 }, { -9352, 10, -4 }, { -5656, 10, -4 }, { -3216, 10, -3 }, { 37265, 10, -4 }, { 36981, 10, -4 } }, y { { 11144, 10, -4 }, { -416, 10, -4 }, { -8021, 10, -4 }, { 447, 10, -3 }, { 141, 10, -3 }, { -3296, 10, -4 }, { -10254, 10, -4 }, { 4962, 10, -4 }, { 15246, 10, -4 }, { 1864, 10, -4 }, { -699, 10, -4 }, { -14087, 10, -4 }, { 21052, 10, -4 }, { -20205, 10, -4 }, { 1045, 10, -3 }, { -2756, 10, -4 }, { 9604, 10, -4 } }, z { { -89, 10, -3 }, { -1154, 10, -4 }, { -893, 10, -4 }, { 5175, 10, -4 }, { 2335, 10, -4 }, { -4145, 10, -4 }, { 2345, 10, -4 }, { -2774, 10, -4 }, { 4147, 10, -4 }, { 15631, 10, -4 }, { -14598, 10, -4 }, { -3163, 10, -4 }, { -1776, 10, -4 }, { 4474, 10, -4 }, { -5485, 10, -4 }, { 8573, 10, -4 }, { -2001, 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 "0000030600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1216, 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 { 25371, 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 { "11062470 55 16200432450876479904", "12897270 3 18409730668618280758", "14325111 11 18408603643488080714", "14390081 3 18333729126371747552", "16714656 1 18335138687309044125", "20201158 50 18131071515474811550", "21040471 1 18191573173627469929", "23552423 10 18188207718510445818", "29004967 10 16988847180805727930", "369184 2 12319736946950854295", "5460574 1 8862943874917189256" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14969, 10, -2 }, { 423, 10, -2 }, { 1, 10, 0 }, { 67, 10, -2 }, { 305, 10, -2 }, { 4, 10, -2 }, { -2, 10, -2 }, { 15, 10, -2 }, { 58, 10, -2 }, { -44, 10, -2 }, { -2, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { 15, 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 { 300242, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 888, 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 "2012.02.08" }, value ivec { 1, 6, 10, 8, 9, 3, 7, 4, 11, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 0.03", "13 0.27", "14 0.15", "15 0.15", "16 0.36", "17 0.36", "2 -0.99", "3 -0.57", "4 0.18", "5 -0.33", "6 0.27", "7 0.08", "8 0.04" } }, { 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 { 2, 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 { "5", "1 1 donor", "1 2 cation", "1 2 donor", "3 1 3 8 cation", "5 1 3 5 7 8 rings" } } }, count { heavy-atom 8, 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 2 } } }