PC-Compounds ::= { { id { id cid 114681 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10 }, aid2 { 5, 21, 3, 6, 4, 5, 7, 11, 12, 8, 9, 10, 13, 14, 15, 9, 16, 17, 18, 19, 20 }, order { single, single, single, double, single, double, single, single, single, single, single, 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, 20, 21 }, conformers { { x { { 17703, 10, -4 }, { -5087, 10, -4 }, { 609, 10, -3 }, { 18858, 10, -4 }, { 6207, 10, -4 }, { -16695, 10, -4 }, { 25566, 10, -4 }, { -5929, 10, -4 }, { -17645, 10, -4 }, { -29069, 10, -4 }, { 16587, 10, -4 }, { 25798, 10, -4 }, { 28293, 10, -4 }, { 34687, 10, -4 }, { 18932, 10, -4 }, { -6322, 10, -4 }, { -27173, 10, -4 }, { -26761, 10, -4 }, { -33886, 10, -4 }, { -36103, 10, -4 }, { 2545, 10, -3 } }, y { { -17956, 10, -4 }, { 10557, 10, -4 }, { 2958, 10, -4 }, { 10217, 10, -4 }, { -10745, 10, -4 }, { 4075, 10, -4 }, { 15112, 10, -4 }, { -17055, 10, -4 }, { -9575, 10, -4 }, { 12411, 10, -4 }, { 1899, 10, -3 }, { 4269, 10, -4 }, { 6753, 10, -4 }, { 20666, 10, -4 }, { 21752, 10, -4 }, { -27783, 10, -4 }, { -14385, 10, -4 }, { 2295, 10, -3 }, { 11707, 10, -4 }, { 9075, 10, -4 }, { -12195, 10, -4 } }, z { { 987, 10, -4 }, { 2381, 10, -4 }, { 2656, 10, -4 }, { 5374, 10, -4 }, { 61, 10, -3 }, { -7, 10, -3 }, { -7425, 10, -4 }, { -1884, 10, -4 }, { -2247, 10, -4 }, { -384, 10, -4 }, { 11578, 10, -4 }, { 11414, 10, -4 }, { -13951, 10, -4 }, { -5022, 10, -4 }, { -13072, 10, -4 }, { -3549, 10, -4 }, { -4183, 10, -4 }, { 1494, 10, -4 }, { -10189, 10, -4 }, { 7311, 10, -4 }, { 103, 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 "0001BFF900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 21107, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, 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 18196645426861443213", "12423570 1 13010261731420487008", "12716758 59 18198065987384414952", "12897270 3 18195805391066108093", "13380535 21 18339375122864652291", "16945 1 18124307461474122659", "193761 8 18411416228396939507", "20653085 51 18189351223799815500", "21040471 1 18340761628243619009", "21501502 16 18411416215712283307", "23552423 10 18408036303777733842", "241688 4 16900468135491262139", "2748010 2 18411700980512532567", "5084963 1 18057594366004739475", "528862 383 18262514797364117658" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19494, 10, -2 }, { 356, 10, -2 }, { 199, 10, -2 }, { 71, 10, -2 }, { 5, 10, -2 }, { 56, 10, -2 }, { -3, 10, -2 }, { -184, 10, -2 }, { -4, 10, -1 }, { -18, 10, -2 }, { -1, 10, -1 }, { -2, 10, -1 }, { -1, 10, -1 }, { -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 { 398182, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1136, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.53", "10 0.14", "16 0.15", "17 0.15", "2 -0.62", "21 0.45", "3 0.17", "4 0.14", "5 0.08", "6 0.17", "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 { 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 { "4", "1 1 donor", "1 2 acceptor", "1 7 hydrophobe", "6 2 3 5 6 8 9 rings" } } }, count { heavy-atom 10, 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 8 } } }