PC-Compounds ::= { { id { id cid 1017 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 11, 17, 12, 18, 11, 12, 6, 7, 11, 8, 12, 9, 13, 10, 14, 10, 15, 16 }, order { single, single, single, single, double, double, single, double, single, double, single, single, 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, 15, 16, 17, 18 }, conformers { { x { { 1729, 10, -3 }, { 5215, 10, -4 }, { 19428, 10, -4 }, { 19461, 10, -4 }, { -746, 10, -4 }, { -2844, 10, -4 }, { -11638, 10, -4 }, { -15834, 10, -4 }, { -24629, 10, -4 }, { -26727, 10, -4 }, { 127, 10, -2 }, { 8325, 10, -4 }, { -10134, 10, -4 }, { -17809, 10, -4 }, { -3311, 10, -3 }, { -36843, 10, -4 }, { 26343, 10, -4 }, { 12785, 10, -4 } }, y { { 14489, 10, -4 }, { -27686, 10, -4 }, { 16028, 10, -4 }, { -13534, 10, -4 }, { 733, 10, -3 }, { -6449, 10, -4 }, { 16044, 10, -4 }, { -11517, 10, -4 }, { 10975, 10, -4 }, { -2805, 10, -4 }, { 12931, 10, -4 }, { -15806, 10, -4 }, { 26802, 10, -4 }, { -22192, 10, -4 }, { 17758, 10, -4 }, { -6746, 10, -4 }, { 18264, 10, -4 }, { -33924, 10, -4 } }, z { { 13029, 10, -4 }, { 5099, 10, -4 }, { -9548, 10, -4 }, { -5551, 10, -4 }, { -74, 10, -4 }, { -581, 10, -4 }, { 75, 10, -4 }, { -94, 10, -3 }, { -284, 10, -4 }, { -792, 10, -4 }, { 319, 10, -4 }, { -75, 10, -3 }, { 468, 10, -4 }, { -1474, 10, -4 }, { -177, 10, -4 }, { -1104, 10, -4 }, { 13204, 10, -4 }, { 4947, 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 "000003F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 408362, 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 { 35639, 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 { "12423570 1 16481621799524912093", "12524768 44 17623289368872122231", "14128692 85 18199190589852217399", "161256 15 18411137996304776965", "16945 1 18191312567712065335", "18185500 45 17904770972595899055", "193761 8 18410573946934588903", "20511035 2 18269829814254499501", "20871998 184 17334216126900031244", "21040471 1 18194681694503946380", "2334 1 18338517564003760831", "23419403 2 15535774317901590591", "23552423 10 18336266756322044919", "241688 4 17616249178628495833", "2748010 2 18337675312305994727", "5084963 1 17985842650721162893", "66348 1 18050847719527756223", "7364860 26 18201433632185420375" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22348, 10, -2 }, { 306, 10, -2 }, { 246, 10, -2 }, { 8, 10, -1 }, { 116, 10, -2 }, { 83, 10, -2 }, { 8, 10, -2 }, { -49, 10, -2 }, { -18, 10, -2 }, { -105, 10, -2 }, { 2, 10, -1 }, { -32, 10, -2 }, { -2, 10, -1 }, { 4, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 477026, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1237, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 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 { "18", "1 -0.65", "10 -0.15", "11 0.63", "12 0.63", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.5", "18 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 0.09", "6 0.09", "7 -0.15", "8 -0.15", "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 { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 11 anion", "3 2 4 12 anion", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 12, 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 } } }