PC-Compounds ::= { { id { id cid 1986 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { s, s, o, o, o, n, n, n, n, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 6, 7, 7, 8, 8, 9, 12, 13, 13, 13 }, aid2 { 3, 4, 8, 10, 10, 11, 12, 11, 12, 14, 9, 10, 15, 16, 11, 13, 17, 18, 19 }, order { double, double, single, single, single, single, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { -30413, 10, -4 }, { -3004, 10, -4 }, { -32804, 10, -4 }, { -35976, 10, -4 }, { 36277, 10, -4 }, { 2273, 10, -3 }, { -6907, 10, -4 }, { -36357, 10, -4 }, { 683, 10, -3 }, { -13219, 10, -4 }, { 10438, 10, -4 }, { 35294, 10, -4 }, { 47111, 10, -4 }, { 23074, 10, -4 }, { -35872, 10, -4 }, { -33608, 10, -4 }, { 47401, 10, -4 }, { 56329, 10, -4 }, { 46367, 10, -4 } }, y { { 1096, 10, -4 }, { 12561, 10, -4 }, { 14106, 10, -4 }, { -11019, 10, -4 }, { -12076, 10, -4 }, { 7117, 10, -4 }, { -12763, 10, -4 }, { 2114, 10, -4 }, { -11093, 10, -4 }, { -122, 10, -3 }, { 1727, 10, -4 }, { 106, 10, -4 }, { 9345, 10, -4 }, { 17278, 10, -4 }, { -6498, 10, -4 }, { 10446, 10, -4 }, { 14957, 10, -4 }, { 3553, 10, -4 }, { 1631, 10, -3 } }, z { { -849, 10, -4 }, { -551, 10, -4 }, { -7138, 10, -4 }, { -6884, 10, -4 }, { 479, 10, -4 }, { -33, 10, -4 }, { -231, 10, -4 }, { 15313, 10, -4 }, { -15, 10, -4 }, { -519, 10, -4 }, { -151, 10, -4 }, { 277, 10, -4 }, { 303, 10, -4 }, { -193, 10, -4 }, { 20909, 10, -4 }, { 20673, 10, -4 }, { -9076, 10, -4 }, { 1301, 10, -4 }, { 8699, 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 "000007C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 165666, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10219947 1 18407761434523677252", "10680689 15 18334298664588534781", "11062470 55 17489590077963543304", "11132069 177 18413100654419445288", "11401426 45 18410847767952679973", "12032990 46 18334862713985077010", "13675066 3 18186804677481022304", "14123238 8 18343020025322178244", "14325111 11 18409727352813935396", "18186145 218 18060140942277442864", "190213 19 16950282910020552764", "19026448 4 16226045600147161810", "19026448 5 16630526211143081476", "200 152 18059847398964662239", "20645477 70 18339356362685341638", "20671657 1 17983859161862712928", "22485316 2 18411976957930922420", "23402539 116 18342448240747844228", "23402655 69 18342451517507249676", "23557571 272 14117528648820843305", "23559900 14 18272649048542209544", "449060 50 18335987553668175708" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2377, 10, -1 }, { 833, 10, -2 }, { 133, 10, -2 }, { 8, 10, -1 }, { 415, 10, -2 }, { 2, 10, -2 }, { -19, 10, -2 }, { -73, 10, -2 }, { -34, 10, -2 }, { -6, 10, -2 }, { 14, 10, -2 }, { -77, 10, -2 }, { -7, 10, -2 }, { -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 { 455708, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1465, 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, 9, 10, 5, 3, 6, 4, 8, 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 { "16", "1 1.5", "10 0.32", "11 0.44", "12 0.57", "13 0.06", "14 0.37", "15 0.42", "16 0.42", "2 -0.08", "3 -0.65", "4 -0.65", "5 -0.57", "6 -0.49", "7 -0.34", "8 -0.98", "9 -0.34" } }, { 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 { 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 acceptor", "1 8 donor", "5 2 7 9 10 11 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 3 } } }