PC-Compounds ::= { { id { id cid 638079 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8 }, aid2 { 2, 3, 9, 10, 4, 11, 12, 5, 13, 14, 6, 15, 16, 7, 17, 18, 8, 19, 20, 8, 21, 22 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 7, ltop 5, lbottom 21, right 8, rtop 6, rbottom 22, parity same, 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, 17, 18, 19, 20, 21, 22 }, conformers { { x { { -8835, 10, -4 }, { 3192, 10, -4 }, { -18941, 10, -4 }, { 16221, 10, -4 }, { -13178, 10, -4 }, { 1698, 10, -3 }, { -4331, 10, -4 }, { 8891, 10, -4 }, { -14302, 10, -4 }, { -5522, 10, -4 }, { 5185, 10, -4 }, { 844, 10, -4 }, { -24269, 10, -4 }, { -26518, 10, -4 }, { 18201, 10, -4 }, { 244, 10, -2 }, { -7892, 10, -4 }, { -21412, 10, -4 }, { 27445, 10, -4 }, { 14349, 10, -4 }, { -9122, 10, -4 }, { 14278, 10, -4 } }, y { { -13468, 10, -4 }, { -17168, 10, -4 }, { -3906, 10, -4 }, { -9775, 10, -4 }, { 8951, 10, -4 }, { 4792, 10, -4 }, { 1625, 10, -3 }, { 14323, 10, -4 }, { -22699, 10, -4 }, { -9518, 10, -4 }, { -27848, 10, -4 }, { -16143, 10, -4 }, { -925, 10, -3 }, { -1343, 10, -4 }, { -10461, 10, -4 }, { -15181, 10, -4 }, { 672, 10, -3 }, { 15593, 10, -4 }, { 8054, 10, -4 }, { 558, 10, -3 }, { 23324, 10, -4 }, { 19985, 10, -4 } }, z { { -5917, 10, -4 }, { 2827, 10, -4 }, { 569, 10, -4 }, { -593, 10, -4 }, { 6475, 10, -4 }, { 404, 10, -3 }, { -3149, 10, -4 }, { -4251, 10, -4 }, { -826, 10, -3 }, { -15594, 10, -4 }, { 1211, 10, -4 }, { 13483, 10, -4 }, { 8537, 10, -4 }, { -6949, 10, -4 }, { -11364, 10, -4 }, { 435, 10, -3 }, { 15806, 10, -4 }, { 9379, 10, -4 }, { 3432, 10, -4 }, { 14649, 10, -4 }, { -9869, 10, -4 }, { -11814, 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 "0009BC7F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 90721, 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 { "16714656 1 18123200008583717750", "18185500 45 18267581501563744951", "21040471 1 18050288368604032577", "21922407 69 16197579153820102640", "241688 4 18410010992322275114", "5084963 1 18343304729892905394", "66348 1 18122341285443628727" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 22, 10, -1 }, { 207, 10, -2 }, { 78, 10, -2 }, { 1, 10, -2 }, { 5, 10, -2 }, { -1, 10, -2 }, { 1, 10, -1 }, { -19, 10, -2 }, { 8, 10, -2 }, { 17, 10, -2 }, { -6, 10, -2 }, { -3, 10, -2 }, { -18, 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 { 311461, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 987, 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 { "6", "21 0.15", "22 0.15", "5 0.14", "6 0.14", "7 -0.29", "8 -0.29" } }, { 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 { "0" } } }, count { heavy-atom 8, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }