PC-Compounds ::= { { id { id cid 637511 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10 }, aid2 { 10, 3, 4, 7, 5, 11, 6, 12, 8, 14, 8, 15, 9, 13, 16, 10, 17, 18 }, order { double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 7, ltop 2, lbottom 13, right 9, rtop 17, rbottom 10, parity opposite, type planar } }, 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 { { 43579, 10, -4 }, { -4363, 10, -4 }, { -8263, 10, -4 }, { -1397, 10, -3 }, { -21772, 10, -4 }, { -27479, 10, -4 }, { 9725, 10, -4 }, { -31379, 10, -4 }, { 20042, 10, -4 }, { 3388, 10, -3 }, { -115, 10, -3 }, { -11121, 10, -4 }, { 1182, 10, -3 }, { -2482, 10, -3 }, { -34962, 10, -4 }, { -41899, 10, -4 }, { 18888, 10, -4 }, { 35005, 10, -4 } }, y { { 4145, 10, -4 }, { -2819, 10, -4 }, { 10571, 10, -4 }, { -12865, 10, -4 }, { 13916, 10, -4 }, { -9521, 10, -4 }, { -6306, 10, -4 }, { 387, 10, -3 }, { 1995, 10, -4 }, { -2986, 10, -4 }, { 1871, 10, -3 }, { -23357, 10, -4 }, { -16553, 10, -4 }, { 24339, 10, -4 }, { -17341, 10, -4 }, { 6473, 10, -4 }, { 12254, 10, -4 }, { -13484, 10, -4 } }, z { { -1669, 10, -4 }, { 928, 10, -4 }, { 1133, 10, -4 }, { -224, 10, -4 }, { 186, 10, -4 }, { -1173, 10, -4 }, { 1911, 10, -4 }, { -968, 10, -4 }, { -732, 10, -4 }, { 608, 10, -4 }, { 22, 10, -2 }, { -415, 10, -4 }, { 4922, 10, -4 }, { 389, 10, -4 }, { -2071, 10, -4 }, { -1696, 10, -4 }, { -4003, 10, -4 }, { 379, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0009BA4700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 230959, 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 { 10148, 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 { "11062470 55 16877660162558012894", "12932764 1 17489575767043037138", "13024252 1 16443066097542169297", "14144814 61 18334293141540206090", "14325111 11 18410292480452925754", "15669948 3 18340477945822925926", "15775835 57 18261112924339075128", "20201158 50 18060138730226763190", "20645464 45 17988931058803628695", "20871998 184 18201442527437704847", "23402539 116 18343011199486216655", "23552423 10 18189051069872859565", "369184 2 15863788391884423513", "6333449 129 18342736316994122127" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19993, 10, -2 }, { 625, 10, -2 }, { 128, 10, -2 }, { 62, 10, -2 }, { 632, 10, -2 }, { 6, 10, -2 }, { 1, 10, -2 }, { 53, 10, -2 }, { -39, 10, -2 }, { -89, 10, -2 }, { 1, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { -8, 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 { 411065, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 -0.57", "10 0.5", "11 0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.06", "2 0.03", "3 -0.15", "4 -0.15", "5 -0.15", "6 -0.15", "7 -0.18", "8 -0.15", "9 -0.14" } }, { 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 { 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 { "2", "1 1 acceptor", "6 2 3 4 5 6 8 rings" } } }, count { heavy-atom 10, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }