PC-Compounds ::= { { id { id cid 7501 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8 }, aid2 { 2, 3, 7, 4, 9, 5, 10, 6, 11, 6, 12, 13, 8, 14, 15, 16 }, order { double, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 5487, 10, -4 }, { -3364, 10, -4 }, { 619, 10, -4 }, { -17083, 10, -4 }, { -13101, 10, -4 }, { -21952, 10, -4 }, { 19794, 10, -4 }, { 29601, 10, -4 }, { 255, 10, -4 }, { 7226, 10, -4 }, { -23977, 10, -4 }, { -16899, 10, -4 }, { -32635, 10, -4 }, { 22727, 10, -4 }, { 39982, 10, -4 }, { 27608, 10, -4 } }, y { { -2144, 10, -4 }, { -12879, 10, -4 }, { 10927, 10, -4 }, { -10543, 10, -4 }, { 13263, 10, -4 }, { 2528, 10, -4 }, { -458, 10, -3 }, { 3428, 10, -4 }, { -23133, 10, -4 }, { 1951, 10, -3 }, { -189, 10, -2 }, { 23438, 10, -4 }, { 4346, 10, -4 }, { -13927, 10, -4 }, { 502, 10, -4 }, { 12784, 10, -4 } }, z { { 1043, 10, -4 }, { 52, 10, -4 }, { 1091, 10, -4 }, { -889, 10, -4 }, { 151, 10, -4 }, { -839, 10, -4 }, { 2022, 10, -4 }, { -263, 10, -3 }, { -15, 10, -4 }, { 199, 10, -3 }, { -1662, 10, -4 }, { 222, 10, -4 }, { -1562, 10, -4 }, { 6752, 10, -4 }, { -1434, 10, -4 }, { -7731, 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 "00001D4D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 212564, 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 { 10148, 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 { "10857977 72 18340475781100906080", "12897270 3 18411982472774412612", "14325111 11 18410293571337682656", "14390081 3 18413103970371620168", "16714656 1 18411983563363789791", "16945 1 18411976970610076465", "18185500 45 18334853943677656834", "20645464 45 17774705542026768650", "21040471 1 18195804076832502193", "23235685 24 18340201899753156841", "23402655 69 18124013652343667565", "23552423 10 18261675857376676578", "2748010 2 18051122893871820231", "29004967 10 16128656349216716762", "369184 2 15574712504054599536", "5084963 1 18270115699935594410" } }, { 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 }, { 344, 10, -2 }, { 139, 10, -2 }, { 63, 10, -2 }, { 2, 10, 0 }, { 4, 10, -2 }, { 0, 10, 0 }, { 18, 10, -2 }, { -26, 10, -2 }, { -5, 10, -1 }, { 1, 10, -2 }, { 3, 10, -2 }, { 0, 10, 0 }, { -7, 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 { 337893, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 909, 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 { "16", "1 0.03", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "2 -0.15", "3 -0.15", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.18", "8 -0.3", "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 { 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 { "2", "1 8 hydrophobe", "6 1 2 3 4 5 6 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 1 } } }