PC-Compounds ::= { { id { id cid 74866 }, 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 }, element { o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11 }, aid2 { 8, 11, 5, 20, 21, 4, 5, 12, 13, 6, 7, 14, 15, 8, 16, 9, 17, 10, 10, 18, 19, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, 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 }, conformers { { x { { 24903, 10, -4 }, { -43726, 10, -4 }, { -2195, 10, -3 }, { -7817, 10, -4 }, { -29853, 10, -4 }, { 2053, 10, -4 }, { -4466, 10, -4 }, { 15271, 10, -4 }, { 8753, 10, -4 }, { 18621, 10, -4 }, { 38211, 10, -4 }, { -22149, 10, -4 }, { -26839, 10, -4 }, { -2523, 10, -3 }, { -29717, 10, -4 }, { -494, 10, -4 }, { -12065, 10, -4 }, { 1135, 10, -3 }, { 2868, 10, -3 }, { -48118, 10, -4 }, { -43986, 10, -4 }, { 4205, 10, -3 }, { 3896, 10, -3 }, { 44554, 10, -4 } }, y { { -13429, 10, -4 }, { -7928, 10, -4 }, { -1011, 10, -4 }, { 2631, 10, -4 }, { -4639, 10, -4 }, { -7225, 10, -4 }, { 15898, 10, -4 }, { -3815, 10, -4 }, { 19309, 10, -4 }, { 9451, 10, -4 }, { -9244, 10, -4 }, { -9404, 10, -4 }, { 733, 10, -3 }, { -13193, 10, -4 }, { 3704, 10, -4 }, { -17588, 10, -4 }, { 23668, 10, -4 }, { 29642, 10, -4 }, { 12794, 10, -4 }, { -38, 10, -4 }, { -15654, 10, -4 }, { -2318, 10, -4 }, { -5154, 10, -4 }, { -18163, 10, -4 } }, z { { 435, 10, -4 }, { -2903, 10, -4 }, { 6652, 10, -4 }, { 359, 10, -3 }, { -6002, 10, -4 }, { 3439, 10, -4 }, { 881, 10, -4 }, { 577, 10, -4 }, { -1979, 10, -4 }, { -2132, 10, -4 }, { -2559, 10, -4 }, { 13731, 10, -4 }, { 11863, 10, -4 }, { -1106, 10, -3 }, { -13109, 10, -4 }, { 5525, 10, -4 }, { 95, 10, -3 }, { -4092, 10, -4 }, { -443, 10, -3 }, { 1829, 10, -4 }, { 3744, 10, -4 }, { 5008, 10, -4 }, { -12692, 10, -4 }, { -2237, 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 "0001247200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 287965, 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 { "11206711 2 18115030688612911820", "11806522 49 18412824715803161794", "12032990 46 18410016524187586554", "14128692 85 18342459235568618648", "14251717 144 18411135874443220158", "14993402 34 18341618122248332102", "15477762 27 18411417349377882279", "16945 1 18264782115021575128", "18186145 218 17822001030653695751", "20201158 50 18260550017324939763", "20645477 70 18410852205165846655", "20653085 51 13118584929831251470", "20671657 53 18409450262840559020", "20711985 344 17751071423181014125", "20871998 184 17986670372686764548", "20871998 22 18200602384410365510", "21293036 1 18040718064956408774", "21501925 9 18411974771813680952", "221490 88 18118972635573147779", "23402539 116 18337668603725431342", "23402655 69 18408878564772082925", "23552423 10 18115035108339948424", "2748010 2 17615705358686647168", "7364860 26 18200029680739332080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 21552, 10, -2 }, { 582, 10, -2 }, { 162, 10, -2 }, { 72, 10, -2 }, { 274, 10, -2 }, { 71, 10, -2 }, { -1, 10, -2 }, { -324, 10, -2 }, { 105, 10, -2 }, { -74, 10, -2 }, { 8, 10, -2 }, { 2, 10, -1 }, { -1, 10, -2 }, { -16, 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 { 435697, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1268, 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 { 2, 8, 11, 9, 5, 3, 10, 7, 6, 1, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.36", "10 -0.15", "11 0.28", "16 0.15", "17 0.15", "18 0.15", "19 0.15", "2 -0.99", "20 0.36", "21 0.36", "3 0.14", "4 -0.14", "5 0.27", "6 -0.15", "7 -0.15", "8 0.08", "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 1 acceptor", "1 2 cation", "1 2 donor", "6 4 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 1 } } }