PC-Compounds ::= { { id { id cid 11370 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 11, 11, 11 }, aid2 { 5, 11, 10, 19, 10, 5, 6, 10, 7, 8, 12, 9, 13, 9, 14, 15, 16, 17, 18 }, order { single, single, single, single, double, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -3142, 10, -4 }, { 26993, 10, -4 }, { 22732, 10, -4 }, { 4763, 10, -4 }, { -5668, 10, -4 }, { 1964, 10, -4 }, { -18899, 10, -4 }, { -11268, 10, -4 }, { -217, 10, -2 }, { 18648, 10, -4 }, { -14424, 10, -4 }, { 9864, 10, -4 }, { -27515, 10, -4 }, { -13453, 10, -4 }, { -31999, 10, -4 }, { -20228, 10, -4 }, { -20583, 10, -4 }, { -10567, 10, -4 }, { 36319, 10, -4 } }, y { { -18778, 10, -4 }, { 8548, 10, -4 }, { -11254, 10, -4 }, { 3837, 10, -4 }, { -5399, 10, -4 }, { 17489, 10, -4 }, { -984, 10, -4 }, { 21904, 10, -4 }, { 12668, 10, -4 }, { -556, 10, -4 }, { -27476, 10, -4 }, { 24925, 10, -4 }, { -7551, 10, -4 }, { 32532, 10, -4 }, { 16118, 10, -4 }, { -25904, 10, -4 }, { -26781, 10, -4 }, { -37717, 10, -4 }, { 5507, 10, -4 } }, z { { -853, 10, -4 }, { -5251, 10, -4 }, { 5063, 10, -4 }, { 395, 10, -4 }, { -254, 10, -4 }, { 996, 10, -4 }, { -303, 10, -4 }, { 947, 10, -4 }, { 296, 10, -4 }, { 457, 10, -4 }, { -1493, 10, -4 }, { 1639, 10, -4 }, { -787, 10, -4 }, { 1444, 10, -4 }, { 266, 10, -4 }, { -10648, 10, -4 }, { 7538, 10, -4 }, { -1911, 10, -4 }, { -5169, 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 "00002C6A00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 407068, 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 { 25434, 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 { "1 1 17907011777256149533", "12423570 1 11381908555753210338", "161256 15 17619632822641854829", "16945 1 18338795722922944537", "18185500 45 18264771149948625006", "193761 8 17979071918542356985", "20871998 184 18201441436241490662", "21040471 1 18339921511276513104", "23552423 10 17690846657585717221", "241688 4 15960336142641609337", "2748010 2 18265900155111664917", "5084963 1 17986668156314899456", "66348 1 18267862967971581023" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 3, 10, 0 }, { 27, 10, -1 }, { 63, 10, -2 }, { 155, 10, -2 }, { 116, 10, -2 }, { 0, 10, 0 }, { -15, 10, -2 }, { 9, 10, -2 }, { -14, 10, -1 }, { 3, 10, -2 }, { 6, 10, -2 }, { -1, 10, -2 }, { -25, 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 { 437529, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1182, 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 { 7, 1, 6, 3, 9, 5, 4, 8, 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 { "16", "1 -0.36", "10 0.63", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "19 0.5", "2 -0.65", "3 -0.57", "4 0.09", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "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 { 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 acceptor", "1 2 acceptor", "1 3 acceptor", "3 2 3 10 anion", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 11, 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 } } }