PC-Compounds ::= { { id { id cid 7965 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7 }, aid2 { 2, 19, 20, 3, 4, 8, 5, 9, 10, 6, 11, 12, 7, 13, 14, 7, 15, 16, 17, 18 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 18, 19, 20 }, conformers { { x { { -24333, 10, -4 }, { -10404, 10, -4 }, { -3342, 10, -4 }, { -3341, 10, -4 }, { 11459, 10, -4 }, { 11457, 10, -4 }, { 18504, 10, -4 }, { -10286, 10, -4 }, { -4238, 10, -4 }, { -8125, 10, -4 }, { -8126, 10, -4 }, { -4233, 10, -4 }, { 16359, 10, -4 }, { 12433, 10, -4 }, { 12428, 10, -4 }, { 16358, 10, -4 }, { 28897, 10, -4 }, { 18799, 10, -4 }, { -29135, 10, -4 }, { -29135, 10, -4 } }, y { { 0, 10, 0 }, { -1, 10, -4 }, { 12642, 10, -4 }, { -12641, 10, -4 }, { 12626, 10, -4 }, { -12626, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { 13391, 10, -4 }, { 21578, 10, -4 }, { -21578, 10, -4 }, { -13385, 10, -4 }, { 21457, 10, -4 }, { 13369, 10, -4 }, { -13366, 10, -4 }, { -21458, 10, -4 }, { -1, 10, -4 }, { -2, 10, -4 }, { -8163, 10, -4 }, { 8162, 10, -4 } }, z { { 1136, 10, -4 }, { -3293, 10, -4 }, { 1728, 10, -4 }, { 1731, 10, -4 }, { -206, 10, -3 }, { -2063, 10, -4 }, { 2819, 10, -4 }, { -14266, 10, -4 }, { 12647, 10, -4 }, { -2469, 10, -4 }, { -2461, 10, -4 }, { 12652, 10, -4 }, { 2194, 10, -4 }, { -1296, 10, -3 }, { -12964, 10, -4 }, { 2188, 10, -4 }, { -654, 10, -4 }, { 13785, 10, -4 }, { -263, 10, -3 }, { -2632, 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 "00001F1D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -4823, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "16714656 1 18410859862859971956", "18185500 45 18341607118315097327", "20096714 4 18338515364706055734", "21040471 1 18194682794078838700", "23552423 10 17829340090017035974", "29004967 10 18335423443519443321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13908, 10, -2 }, { 235, 10, -2 }, { 155, 10, -2 }, { 66, 10, -2 }, { 78, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -33, 10, -2 }, { 1, 10, -2 }, { -4, 10, -2 }, { 0, 10, 0 }, { 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 { 263365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 855, 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 { 2, 1, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.99", "19 0.36", "2 0.27", "20 0.36" } }, { 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 { 12, 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 { "3", "1 1 cation", "1 1 donor", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 7, 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 } } }