PC-Compounds ::= { { id { id cid 14669438 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, element { cl, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11 }, aid2 { 13, 7, 23, 12, 5, 6, 14, 15, 7, 12, 16, 8, 9, 17, 18, 10, 19, 11, 20, 13, 21, 13, 22 }, order { single, single, single, triple, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 12, below 16, parity any, type tetrahedral } }, 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, 22, 23 }, conformers { { x { { 46923, 10, -4 }, { -42548, 10, -4 }, { -2418, 10, -3 }, { -9718, 10, -4 }, { -20073, 10, -4 }, { 4549, 10, -4 }, { -33363, 10, -4 }, { 11585, 10, -4 }, { 10298, 10, -4 }, { 2475, 10, -3 }, { 23461, 10, -4 }, { -22373, 10, -4 }, { 30689, 10, -4 }, { -1176, 10, -3 }, { -10633, 10, -4 }, { -16333, 10, -4 }, { -37978, 10, -4 }, { -31739, 10, -4 }, { 7038, 10, -4 }, { 4784, 10, -4 }, { 30257, 10, -4 }, { 27962, 10, -4 }, { -50697, 10, -4 } }, y { { -2918, 10, -4 }, { 813, 10, -3 }, { -22958, 10, -4 }, { 5964, 10, -4 }, { 3003, 10, -4 }, { 373, 10, -3 }, { 10172, 10, -4 }, { 14212, 10, -4 }, { -8756, 10, -4 }, { 1215, 10, -3 }, { -1082, 10, -3 }, { -11543, 10, -4 }, { -366, 10, -4 }, { -4, 10, -4 }, { 16428, 10, -4 }, { 6627, 10, -4 }, { 6484, 10, -4 }, { 20958, 10, -4 }, { 23986, 10, -4 }, { -16955, 10, -4 }, { 20384, 10, -4 }, { -20623, 10, -4 }, { 1291, 10, -3 } }, z { { 7529, 10, -4 }, { 8709, 10, -4 }, { 3175, 10, -4 }, { -10232, 10, -4 }, { 801, 10, -4 }, { -5767, 10, -4 }, { -1957, 10, -4 }, { -73, 10, -4 }, { -7453, 10, -4 }, { 4052, 10, -4 }, { -3327, 10, -4 }, { 2119, 10, -4 }, { 2424, 10, -4 }, { -19229, 10, -4 }, { -13451, 10, -4 }, { 10474, 10, -4 }, { -1119, 10, -3 }, { -2963, 10, -4 }, { 1262, 10, -4 }, { -11961, 10, -4 }, { 8528, 10, -4 }, { -4664, 10, -4 }, { 6411, 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 "00DFD67E00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 248301, 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 { 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 { "11132069 177 18408881828556843862", "12251169 10 18409167705563842053", "12382932 28 18413392037780089411", "124424 183 18272082794762262784", "12500047 106 18335695018754870125", "12932764 1 17313372435711347132", "13214271 11 18271799142643029380", "13380535 76 18342457024035111743", "13705890 14 12685089281110472336", "13760787 19 18186241732191833446", "14965852 173 18336263539064550943", "15375358 24 18343017753120974404", "15375462 189 17749381538612933866", "15775835 57 18113336388286220379", "16945 1 18335137549037358860", "18175812 5 18410570712724092412", "200 152 17916851530594651863", "20112054 13 17774993609820534904", "20201158 50 18411980234806482846", "20279233 1 18411982446677665215", "20281475 54 18114177549500123518", "20361792 2 16153423991093698311", "20528008 55 18411696582629467365", "20645464 45 18411983542332026167", "21293036 1 10809347715685838116", "21501502 16 18262242255898374604", "22169311 14 18413386553196666240", "22485316 2 18040989636112912392", "22959321 60 18059563746217993088", "23402539 116 18341884178825336581", "69090 78 18411698786280045023", "8809292 202 18334296469997559074" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25855, 10, -2 }, { 744, 10, -2 }, { 164, 10, -2 }, { 89, 10, -2 }, { 63, 10, -2 }, { 57, 10, -2 }, { 5, 10, -2 }, { -1, 10, -1 }, { -254, 10, -2 }, { -8, 10, -1 }, { -11, 10, -2 }, { -3, 10, -2 }, { -3, 10, -2 }, { 2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 518633, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 151, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 2, 3, 13, 6, 10, 4, 8, 7, 5, 12, 11, 9, 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 { "18", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.36", "13 0.18", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "3 -0.56", "4 0.14", "5 0.2", "6 -0.14", "7 0.28", "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 { 3, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "6 6 8 9 10 11 13 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }