PC-Compounds ::= { { id { id cid 17756737 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16 }, element { o, o, o, o, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8 }, aid2 { 5, 8, 6, 14, 7, 15, 8, 6, 7, 9, 10, 11, 12, 13, 16 }, order { single, single, single, single, single, single, double, 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 }, conformers { { x { { 5657, 10, -4 }, { -16135, 10, -4 }, { -8852, 10, -4 }, { 23982, 10, -4 }, { -297, 10, -3 }, { -16602, 10, -4 }, { -3883, 10, -4 }, { 18803, 10, -4 }, { 911, 10, -4 }, { -19402, 10, -4 }, { -24358, 10, -4 }, { 6007, 10, -4 }, { -10553, 10, -4 }, { -24955, 10, -4 }, { -9262, 10, -4 }, { 24361, 10, -4 } }, y { { 1852, 10, -4 }, { 20222, 10, -4 }, { -21782, 10, -4 }, { 4134, 10, -4 }, { 34, 10, -3 }, { 6035, 10, -4 }, { -14466, 10, -4 }, { 3663, 10, -4 }, { 593, 10, -3 }, { 3518, 10, -4 }, { 25, 10, -2 }, { -18483, 10, -4 }, { -16089, 10, -4 }, { 23556, 10, -4 }, { -31122, 10, -4 }, { 4676, 10, -4 } }, z { { 7866, 10, -4 }, { -823, 10, -4 }, { 4213, 10, -4 }, { -6098, 10, -4 }, { -3432, 10, -4 }, { 27, 10, -3 }, { -6945, 10, -4 }, { 495, 10, -3 }, { -12044, 10, -4 }, { 10551, 10, -4 }, { -6599, 10, -4 }, { -937, 10, -3 }, { -15471, 10, -4 }, { 1555, 10, -4 }, { 1539, 10, -4 }, { 14398, 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 "010EF24100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 124259, 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 { 25373, 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 9853148026463923783", "16714656 1 18339645636926548469", "20653091 64 17405429897440574369", "21040471 1 18340478972261717152", "23552449 1 18195803192190746856", "29004967 10 17546160170039880858", "5084963 1 18201434727476083305", "5943 1 12519478515651122619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 14116, 10, -2 }, { 25, 10, -1 }, { 189, 10, -2 }, { 81, 10, -2 }, { 138, 10, -2 }, { 48, 10, -2 }, { 1, 10, -2 }, { -98, 10, -2 }, { 12, 10, -2 }, { -127, 10, -2 }, { -4, 10, -2 }, { 14, 10, -2 }, { 11, 10, -2 }, { 8, 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 { 25881, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 887, 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, 10, 20, 9, 19, 16, 14, 18, 21, 12, 8, 2, 5, 6, 15, 7, 17, 4, 13, 11, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.43", "14 0.4", "15 0.4", "16 0.06", "2 -0.68", "3 -0.68", "4 -0.57", "5 0.28", "6 0.28", "7 0.28", "8 0.66" } }, { 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 { 4, 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 { "5", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor" } } }, count { heavy-atom 8, 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 } } }