PC-Compounds ::= { { id { id cid 61247 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 7, 3, 4, 5, 6, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -6989, 10, -4 }, { -2089, 10, -4 }, { 9937, 10, -4 }, { 1628, 10, -4 }, { -13408, 10, -4 }, { 21618, 10, -4 }, { -10697, 10, -4 }, { 13659, 10, -4 }, { 7106, 10, -4 }, { 614, 10, -3 }, { 8564, 10, -4 }, { -7252, 10, -4 }, { -11206, 10, -4 }, { -22945, 10, -4 }, { -14878, 10, -4 }, { 29497, 10, -4 }, { 26017, 10, -4 }, { 18603, 10, -4 }, { -18423, 10, -4 }, { -2146, 10, -4 }, { -1517, 10, -3 } }, y { { 5834, 10, -4 }, { -4533, 10, -4 }, { 739, 10, -4 }, { -16404, 10, -4 }, { -8549, 10, -4 }, { 5606, 10, -4 }, { 17308, 10, -4 }, { -7398, 10, -4 }, { 8674, 10, -4 }, { -24539, 10, -4 }, { -13449, 10, -4 }, { -20325, 10, -4 }, { -18176, 10, -4 }, { -9505, 10, -4 }, { -1428, 10, -4 }, { 9606, 10, -4 }, { -2544, 10, -4 }, { 1355, 10, -3 }, { 15493, 10, -4 }, { 22632, 10, -4 }, { 24296, 10, -4 } }, z { { 8341, 10, -4 }, { -191, 10, -4 }, { -8265, 10, -4 }, { 8706, 10, -4 }, { -9702, 10, -4 }, { 237, 10, -4 }, { 874, 10, -4 }, { -14642, 10, -4 }, { -15264, 10, -4 }, { 2934, 10, -4 }, { 16649, 10, -4 }, { 13806, 10, -4 }, { -14466, 10, -4 }, { -4385, 10, -4 }, { -1789, 10, -3 }, { -6231, 10, -4 }, { 6058, 10, -4 }, { 7123, 10, -4 }, { -6619, 10, -4 }, { -3352, 10, -4 }, { 8038, 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 "0000EF3F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 223787, 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 { 15224, 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 { "137420 1 13793225035433527991", "20096714 4 18124326999243474340", "21040471 1 18193012438405884124", "24536 1 18190760806375258172", "29004967 10 17628079210715828582", "5084963 1 17977983148279466284", "5943 1 15654428351119825143" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 13819, 10, -2 }, { 195, 10, -2 }, { 167, 10, -2 }, { 103, 10, -2 }, { 104, 10, -2 }, { 17, 10, -2 }, { -6, 10, -2 }, { 38, 10, -2 }, { -32, 10, -2 }, { -53, 10, -2 }, { 41, 10, -2 }, { -14, 10, -2 }, { -2, 10, -1 }, { -25, 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 { 247332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 916, 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 "2012.02.08" }, value ivec { 1, 6, 3, 4, 7, 2, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.56", "2 0.28", "7 0.28" } }, { 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 { "3", "1 1 acceptor", "1 6 hydrophobe", "3 2 4 5 hydrophobe" } } }, count { heavy-atom 7, 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 } } }