PC-Compounds ::= { { id { id cid 520682 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7 }, aid2 { 3, 18, 7, 19, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, order { 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 }, conformers { { x { { -12769, 10, -4 }, { 29336, 10, -4 }, { -8913, 10, -4 }, { 5537, 10, -4 }, { -11173, 10, -4 }, { -18757, 10, -4 }, { 16739, 10, -4 }, { 6809, 10, -4 }, { 7167, 10, -4 }, { -5065, 10, -4 }, { -21657, 10, -4 }, { -865, 10, -3 }, { -17071, 10, -4 }, { -29183, 10, -4 }, { -17604, 10, -4 }, { 16033, 10, -4 }, { 16637, 10, -4 }, { -4854, 10, -4 }, { 36182, 10, -4 } }, y { { 16777, 10, -4 }, { -1129, 10, -4 }, { -955, 10, -4 }, { -4221, 10, -4 }, { -3879, 10, -4 }, { -9275, 10, -4 }, { 2682, 10, -4 }, { -201, 10, -3 }, { -15066, 10, -4 }, { 2481, 10, -4 }, { -2397, 10, -4 }, { -14296, 10, -4 }, { -19996, 10, -4 }, { -7225, 10, -4 }, { -7344, 10, -4 }, { 13567, 10, -4 }, { -272, 10, -4 }, { 21834, 10, -4 }, { 3398, 10, -4 } }, z { { -3035, 10, -4 }, { -2133, 10, -4 }, { -63, 10, -4 }, { -4471, 10, -4 }, { 1482, 10, -3 }, { -843, 10, -3 }, { 3313, 10, -4 }, { -15163, 10, -4 }, { -3708, 10, -4 }, { 2132, 10, -3 }, { 1768, 10, -3 }, { 17127, 10, -4 }, { -6864, 10, -4 }, { -5718, 10, -4 }, { -19161, 10, -4 }, { 2653, 10, -4 }, { 13842, 10, -4 }, { 6533, 10, -4 }, { 3083, 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 "0007F1EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 145391, 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 { 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 { "137420 1 14303889929715232147", "16714656 1 18343294877527903365", "21040471 1 18052527781774409661", "23552449 1 18342449339916807724", "24536 1 17676777512854781974", "29004967 10 18266174122638587891", "3248919 1 17676206866810563582", "5084963 1 17988640830725753718", "5943 1 12203233197836472697" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14204, 10, -2 }, { 302, 10, -2 }, { 128, 10, -2 }, { 11, 10, -1 }, { 266, 10, -2 }, { 64, 10, -2 }, { 34, 10, -2 }, { -8, 10, -2 }, { -39, 10, -2 }, { -81, 10, -2 }, { -13, 10, -2 }, { -46, 10, -2 }, { -27, 10, -2 }, { 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 { 243296, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 975, 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 "2012.02.08" }, value ivec { 1, 7, 6, 2, 9, 4, 3, 5, 8 } } } } }, 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", "1 -0.41", "18 0.18", "19 0.4", "2 -0.68", "3 0.23", "7 0.28" } }, { 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 { "3", "1 2 acceptor", "1 2 donor", "3 3 5 6 hydrophobe" } } }, 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 } } }