PC-Compound ::= { id { id cid 11610 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7 }, aid2 { 2, 3, 8, 9, 4, 10, 11, 5, 12, 13, 6, 14, 15, 16, 17, 18, 7, 19, 20, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { 12622, 10, -4 }, { -584, 10, -4 }, { 2452, 10, -3 }, { -12784, 10, -4 }, { 37695, 10, -4 }, { -25736, 10, -4 }, { -35734, 10, -4 }, { 12371, 10, -4 }, { 13799, 10, -4 }, { -17, 10, -3 }, { -1763, 10, -4 }, { 23514, 10, -4 }, { 24664, 10, -4 }, { -1178, 10, -3 }, { -12953, 10, -4 }, { 38012, 10, -4 }, { 39157, 10, -4 }, { 46061, 10, -4 }, { -27001, 10, -4 }, { -44881, 10, -4 }, { -34993, 10, -4 } }, y { { -405, 10, -3 }, { 3338, 10, -4 }, { 5531, 10, -4 }, { -5924, 10, -4 }, { -1802, 10, -4 }, { 1353, 10, -4 }, { 1555, 10, -4 }, { -8962, 10, -4 }, { -11924, 10, -4 }, { 8459, 10, -4 }, { 11141, 10, -4 }, { 13261, 10, -4 }, { 10624, 10, -4 }, { -13487, 10, -4 }, { -11352, 10, -4 }, { -677, 10, -3 }, { -9376, 10, -4 }, { 5237, 10, -4 }, { 6663, 10, -4 }, { 697, 10, -3 }, { -3619, 10, -4 } }, z { { -48, 10, -3 }, { 1902, 10, -4 }, { 191, 10, -4 }, { 1604, 10, -4 }, { -1758, 10, -4 }, { 3713, 10, -4 }, { -5172, 10, -4 }, { -10281, 10, -4 }, { 7062, 10, -4 }, { 11602, 10, -4 }, { -5727, 10, -4 }, { -7517, 10, -4 }, { 9897, 10, -4 }, { 9485, 10, -4 }, { -793, 10, -3 }, { -11508, 10, -4 }, { 6009, 10, -4 }, { -1256, 10, -4 }, { 13111, 10, -4 }, { -3021, 10, -4 }, { -14672, 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 "00002D5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -23426, 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 { 15223, 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 17603304855910172892", "12932764 1 13479407331454647018", "14325111 11 18408324410199526978", "14390081 3 18260264153176352617", "20719005 15 18334013899819921139", "21293036 1 18060416932506823111", "3248919 1 17203342133950604002", "5460574 1 11530480038654723739" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 674, 10, -2 }, { 76, 10, -2 }, { 69, 10, -2 }, { 79, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { -29, 10, -2 }, { 91, 10, -2 }, { 7, 10, -2 }, { -1, 10, -2 }, { -18, 10, -2 }, { -1, 10, -2 }, { 6, 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 { 248391, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 964, 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, 17, 13, 18, 15, 4, 3, 11, 16, 5, 14, 7, 12, 6, 2, 9, 8, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "6", "19 0.15", "20 0.15", "21 0.15", "4 0.14", "6 -0.29", "7 -0.3" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "3", "1 5 hydrophobe", "1 7 hydrophobe", "5 1 2 3 4 6 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 } }