PC-Compounds ::= { { id { id cid 6088 }, 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, 24, 25, 26, 27 }, element { n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13 }, aid2 { 6, 8, 19, 7, 13, 22, 4, 5, 8, 7, 14, 15, 6, 9, 10, 16, 17, 18, 11, 20, 12, 21, 12, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, 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, 22, 23, 24, 25, 26, 27 }, conformers { { x { { 13302, 10, -4 }, { -39602, 10, -4 }, { -3682, 10, -4 }, { -17109, 10, -4 }, { 7572, 10, -4 }, { 18094, 10, -4 }, { -26509, 10, -4 }, { 152, 10, -4 }, { 9826, 10, -4 }, { 30807, 10, -4 }, { 22492, 10, -4 }, { 32806, 10, -4 }, { -48148, 10, -4 }, { -21648, 10, -4 }, { -16214, 10, -4 }, { -27655, 10, -4 }, { -21865, 10, -4 }, { -528, 10, -3 }, { 18715, 10, -4 }, { 1896, 10, -4 }, { 38842, 10, -4 }, { -38484, 10, -4 }, { 24288, 10, -4 }, { 42566, 10, -4 }, { -49799, 10, -4 }, { -43916, 10, -4 }, { -57926, 10, -4 } }, y { { -19994, 10, -4 }, { 4569, 10, -4 }, { -7677, 10, -4 }, { -3682, 10, -4 }, { 853, 10, -4 }, { -7122, 10, -4 }, { 394, 10, -4 }, { -20429, 10, -4 }, { 14637, 10, -4 }, { -1983, 10, -4 }, { 19918, 10, -4 }, { 11717, 10, -4 }, { 8797, 10, -4 }, { -11967, 10, -4 }, { 4622, 10, -4 }, { -8098, 10, -4 }, { 8557, 10, -4 }, { -29777, 10, -4 }, { -27963, 10, -4 }, { 21176, 10, -4 }, { -8359, 10, -4 }, { 12287, 10, -4 }, { 30543, 10, -4 }, { 1603, 10, -3 }, { 635, 10, -4 }, { 17382, 10, -4 }, { 11765, 10, -4 } }, z { { -3057, 10, -4 }, { 2282, 10, -4 }, { 4191, 10, -4 }, { 8874, 10, -4 }, { 2446, 10, -4 }, { -2108, 10, -4 }, { -2619, 10, -4 }, { 728, 10, -4 }, { 4309, 10, -4 }, { -4901, 10, -4 }, { 1553, 10, -4 }, { -2979, 10, -4 }, { -8719, 10, -4 }, { 14477, 10, -4 }, { 15997, 10, -4 }, { -9476, 10, -4 }, { -8304, 10, -4 }, { 606, 10, -4 }, { -6109, 10, -4 }, { 7823, 10, -4 }, { -8431, 10, -4 }, { 885, 10, -3 }, { 2968, 10, -4 }, { -5058, 10, -4 }, { -15827, 10, -4 }, { -14038, 10, -4 }, { -48, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000017C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 149217, 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 { 30538, 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 { "10608611 8 18335422408738357961", "11031198 65 18409736157533828527", "11471102 20 18411699863599411549", "12654215 9 18409169900513669864", "12730499 353 18334299743427283459", "13380535 76 18410576214292543778", "13922767 16 18410571790702835376", "14251717 144 18341892961505611151", "14415576 193 18408605851085648221", "14911166 2 18341625810577148758", "15219456 202 18334021613744806291", "15279308 100 18265904729510323996", "15775835 57 18413389864774583677", "16945 1 18270982201324792418", "18186145 218 18272101520940758913", "20606313 2 18411136913630139941", "20645477 70 18341895135102370207", "20820808 20 18412824689827675451", "21524375 3 18336261340131154643", "21639500 275 18413100667457321493", "22289505 5 18265040341825817469", "231179 274 17967808340885689037", "23402539 116 18342729758658416468", "23402655 69 18343300349527520861", "23559900 14 17913233090175000340", "25 1 18410294713572136615", "2748010 2 18054244386187886122", "276578 36 16370440042654255041", "3060560 45 18343300344768349767", "4072396 5 18337095788400722130", "528886 8 18341333383238654394" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25757, 10, -2 }, { 673, 10, -2 }, { 195, 10, -2 }, { 81, 10, -2 }, { 851, 10, -2 }, { 32, 10, -2 }, { 1, 10, -2 }, { -341, 10, -2 }, { -186, 10, -2 }, { -108, 10, -2 }, { -2, 10, -2 }, { 28, 10, -2 }, { -4, 10, -2 }, { 47, 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 { 545959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1461, 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 "2012.02.08" }, value ivec { 1, 8, 4, 11, 10, 6, 9, 5, 3, 7, 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 { "19", "1 0.03", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.27", "18 0.15", "19 0.27", "2 -0.9", "20 0.15", "21 0.15", "22 0.36", "23 0.15", "24 0.15", "3 -0.18", "4 0.18", "6 -0.15", "7 0.27", "8 -0.3", "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 { "6", "1 1 cation", "1 1 donor", "1 2 cation", "1 2 donor", "5 1 3 5 6 8 rings", "6 5 6 9 10 11 12 rings" } } }, count { heavy-atom 13, 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 } } }