PC-Compounds ::= { { id { id cid 66988798 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, element { i, f, o, n, c, c, c, c, c, c, c, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 9, 9, 10 }, aid2 { 7, 8, 5, 14, 11, 7, 9, 8, 10, 11, 8, 10, 12, 13 }, order { single, single, single, single, triple, double, single, double, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 }, conformers { { x { { -24254, 10, -4 }, { 7357, 10, -4 }, { -29748, 10, -4 }, { 36798, 10, -4 }, { -16357, 10, -4 }, { 11198, 10, -4 }, { -11352, 10, -4 }, { 2425, 10, -4 }, { -7585, 10, -4 }, { 6192, 10, -4 }, { 25326, 10, -4 }, { -11325, 10, -4 }, { 12902, 10, -4 }, { -31176, 10, -4 } }, y { { 22017, 10, -4 }, { 2019, 10, -3 }, { -10071, 10, -4 }, { 771, 10, -4 }, { -7495, 10, -4 }, { -3145, 10, -4 }, { 5524, 10, -4 }, { 7699, 10, -4 }, { -18341, 10, -4 }, { -16165, 10, -4 }, { -983, 10, -4 }, { -28546, 10, -4 }, { -24723, 10, -4 }, { -19691, 10, -4 } }, z { { -8, 10, -4 }, { 18, 10, -4 }, { -8, 10, -4 }, { -6, 10, -4 }, { 6, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -5, 10, -4 }, { 8, 10, -4 }, { 3, 10, -4 }, { -5, 10, -4 }, { 1, 10, -3 }, { 5, 10, -4 }, { -5, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03FE2AFE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 202133, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 20297, 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 { "11206711 2 18410290315726124997", "12423570 1 12723042863190885813", "13380535 21 18195819470100773063", "13380535 76 18194396702138794479", "14325111 11 18410856521385978054", "14897335 6 18194395598321747357", "16945 1 18410574032449118247", "193761 8 17978509728407750435", "20871998 184 18272373096023328615", "21040471 1 18266458702612695009", "21501502 16 18265889151474180171", "23402539 116 18342446075905102471", "23402655 69 18125141755383999677", "23552423 10 18188776024568101802", "23559900 14 18272091536244407438", "2748010 2 18268156348687605951", "5084963 1 18130789009447337587", "528886 8 18339073770515655657", "53812653 166 18270676472172071105", "6333449 129 18340764853737885805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22019, 10, -2 }, { 432, 10, -2 }, { 227, 10, -2 }, { 62, 10, -2 }, { 146, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { -175, 10, -2 }, { 0, 10, 0 }, { -122, 10, -2 }, { 0, 10, 0 }, { -1, 10, -1 }, { -4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 444438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1315, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, 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 { "14", "1 -0.08", "10 -0.15", "11 0.48", "12 0.15", "13 0.15", "14 0.45", "2 -0.19", "3 -0.53", "4 -0.56", "5 0.08", "6 0.07", "7 0.08", "8 0.19", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 0, 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 { "4", "1 1 hydrophobe", "1 3 donor", "1 4 acceptor", "6 5 6 7 8 9 10 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 3 } } }