PC-Compounds ::= { { id { id cid 78378 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { si, n, n, n, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 5, 6, 7, 3, 4, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 2, ltop -1, lbottom 1, right 3, rtop -1, rbottom 4, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, conformers { { x { { -8701, 10, -4 }, { 525, 10, -3 }, { 16188, 10, -4 }, { 26103, 10, -4 }, { -7332, 10, -4 }, { -23768, 10, -4 }, { -774, 10, -3 }, { -6806, 10, -4 }, { -16023, 10, -4 }, { 1592, 10, -4 }, { -24168, 10, -4 }, { -329, 10, -2 }, { -23882, 10, -4 }, { -749, 10, -3 }, { 1217, 10, -4 }, { -16424, 10, -4 } }, y { { 306, 10, -4 }, { -3999, 10, -4 }, { -1576, 10, -4 }, { 74, 10, -3 }, { -9657, 10, -4 }, { -4295, 10, -4 }, { 18481, 10, -4 }, { -20367, 10, -4 }, { -8001, 10, -4 }, { -6958, 10, -4 }, { 1161, 10, -4 }, { -1982, 10, -4 }, { -14995, 10, -4 }, { 24242, 10, -4 }, { 21022, 10, -4 }, { 21835, 10, -4 } }, z { { -488, 10, -4 }, { 9077, 10, -4 }, { 366, 10, -3 }, { -1512, 10, -4 }, { -16076, 10, -4 }, { 9246, 10, -4 }, { -3907, 10, -4 }, { -13886, 10, -4 }, { -22519, 10, -4 }, { -21806, 10, -4 }, { 18724, 10, -4 }, { 3677, 10, -4 }, { 11541, 10, -4 }, { 5395, 10, -4 }, { -9658, 10, -4 }, { -9661, 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 "0001322A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 14025, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12932764 1 18201988924940166466", "14128692 85 16300382576437298115", "15310529 11 18410860919490725878", "16714656 1 18201719556790434773", "24536 1 17678995154735559538", "29004967 10 18187649140912833939", "5943 1 12916472032656927909" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14733, 10, -2 }, { 277, 10, -2 }, { 133, 10, -2 }, { 127, 10, -2 }, { 151, 10, -2 }, { 28, 10, -2 }, { -13, 10, -2 }, { -1, 10, -1 }, { 75, 10, -2 }, { -42, 10, -2 }, { -67, 10, -2 }, { -42, 10, -2 }, { -17, 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 { 25104, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 99, 10, 0 } } } } }, 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 { "7", "1 0.64", "2 -0.72", "3 0.69", "4 -0.37", "5 -0.08", "6 -0.08", "7 -0.08" } }, { 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 { 1, 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 { "0" } } }, count { heavy-atom 7, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }