PC-Compounds ::= { { id { id cid 111 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { o, o, o, n, n, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 8, 17, 8, 9, 6, 9, 14, 9, 15, 16, 7, 10, 11, 8, 12, 13 }, order { single, single, double, double, 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 }, conformers { { x { { -25846, 10, -4 }, { -22445, 10, -4 }, { 24124, 10, -4 }, { 8679, 10, -4 }, { 26443, 10, -4 }, { 182, 10, -4 }, { -11003, 10, -4 }, { -20178, 10, -4 }, { 20044, 10, -4 }, { -393, 10, -3 }, { 6245, 10, -4 }, { -6611, 10, -4 }, { -17116, 10, -4 }, { 6205, 10, -4 }, { 22923, 10, -4 }, { 34887, 10, -4 }, { -31836, 10, -4 } }, y { { -34, 10, -2 }, { -8352, 10, -4 }, { 8664, 10, -4 }, { -1528, 10, -4 }, { -13476, 10, -4 }, { 9862, 10, -4 }, { 10741, 10, -4 }, { -1292, 10, -4 }, { -1219, 10, -4 }, { 8897, 10, -4 }, { 18977, 10, -4 }, { 11574, 10, -4 }, { 1964, 10, -3 }, { -10298, 10, -4 }, { -2152, 10, -3 }, { -14788, 10, -4 }, { -11169, 10, -4 } }, z { { -13102, 10, -4 }, { 8795, 10, -4 }, { -7147, 10, -4 }, { 6959, 10, -4 }, { -1538, 10, -4 }, { 9168, 10, -4 }, { -1134, 10, -4 }, { -93, 10, -3 }, { -1072, 10, -4 }, { 19273, 10, -4 }, { 8826, 10, -4 }, { -11148, 10, -4 }, { 694, 10, -4 }, { 11441, 10, -4 }, { 3542, 10, -4 }, { -7005, 10, -4 }, { -13045, 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 "0000006F00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 57789, 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 { 30554, 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 { "10857977 72 15123503713871820805", "12897270 3 17822009808886405772", "12932764 1 17846784009273568976", "14390081 3 15140954063100928709", "15310529 11 18410580590858761676", "20651381 17 12396572004958372193", "20653085 51 15864357908616078229", "21040471 1 13479136787132995992", "23552423 10 18335986350555015506", "29004967 10 18202283627804277584", "3248919 1 18334009493035814968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15765, 10, -2 }, { 418, 10, -2 }, { 117, 10, -2 }, { 1, 10, 0 }, { 61, 10, -2 }, { 5, 10, -2 }, { -5, 10, -2 }, { -14, 10, -1 }, { -82, 10, -2 }, { 23, 10, -2 }, { 5, 10, -2 }, { -37, 10, -2 }, { -2, 10, -2 }, { -16, 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 { 296379, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 972, 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 { 2, 9, 3, 12, 10, 8, 13, 1, 5, 6, 14, 11, 7, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.65", "14 0.37", "15 0.37", "16 0.37", "17 0.5", "2 -0.57", "3 -0.57", "4 -0.73", "5 -0.8", "6 0.3", "7 0.06", "8 0.66", "9 0.69" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 1 2 8 anion" } } }, count { heavy-atom 9, 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 } } }