PC-Compounds ::= { { id { id cid 11702 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { o, c, c, c, c, c, c, c, h, h, 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, 8, 8, 8 }, aid2 { 2, 24, 3, 4, 5, 6, 9, 10, 7, 11, 12, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, 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, 22, 23, 24 }, conformers { { x { { -125, 10, -4 }, { 7, 10, -4 }, { 338, 10, -4 }, { -12734, 10, -4 }, { 12696, 10, -4 }, { -135, 10, -4 }, { -25905, 10, -4 }, { 25856, 10, -4 }, { -8088, 10, -4 }, { 917, 10, -3 }, { -13051, 10, -4 }, { -12162, 10, -4 }, { 13068, 10, -4 }, { 12074, 10, -4 }, { 55, 10, -4 }, { 8473, 10, -4 }, { -9288, 10, -4 }, { -27748, 10, -4 }, { -34205, 10, -4 }, { -261, 10, -2 }, { 27805, 10, -4 }, { 34142, 10, -4 }, { 26097, 10, -4 }, { 6638, 10, -4 } }, y { { -12998, 10, -4 }, { -2722, 10, -4 }, { 10844, 10, -4 }, { -4724, 10, -4 }, { -4658, 10, -4 }, { 23081, 10, -4 }, { -4346, 10, -4 }, { -4477, 10, -4 }, { 11356, 10, -4 }, { 11504, 10, -4 }, { 259, 10, -3 }, { -14605, 10, -4 }, { 2774, 10, -4 }, { -14471, 10, -4 }, { 32189, 10, -4 }, { 23469, 10, -4 }, { 23344, 10, -4 }, { 5539, 10, -4 }, { -6586, 10, -4 }, { -11735, 10, -4 }, { 5298, 10, -4 }, { -6593, 10, -4 }, { -12083, 10, -4 }, { -10925, 10, -4 } }, z { { 10457, 10, -4 }, { 429, 10, -4 }, { 7831, 10, -4 }, { -8136, 10, -4 }, { -8252, 10, -4 }, { -1272, 10, -4 }, { -521, 10, -4 }, { -536, 10, -4 }, { 14845, 10, -4 }, { 14294, 10, -4 }, { -16291, 10, -4 }, { -12902, 10, -4 }, { -16294, 10, -4 }, { -13143, 10, -4 }, { 4809, 10, -4 }, { -8, 10, -1 }, { -7246, 10, -4 }, { 3782, 10, -4 }, { -7302, 10, -4 }, { 7545, 10, -4 }, { 3954, 10, -4 }, { -7382, 10, -4 }, { 7317, 10, -4 }, { 1712, 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 "00002DB600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 11862, 10, -3 } }, { 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 14423182723470537696", "14128692 85 17202197628087303463", "16714656 1 18131070377044545591", "20653085 51 16298677070598733094", "20653091 64 18197780105655129803", "23552449 1 18199467654272379564", "29004967 10 18202288021418872446", "5084963 1 13190340166598153454", "5943 1 13365435679624001954", "68250623 7 17837771492886433687" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 15877, 10, -2 }, { 276, 10, -2 }, { 172, 10, -2 }, { 96, 10, -2 }, { 2, 10, -2 }, { 141, 10, -2 }, { -6, 10, -2 }, { -107, 10, -2 }, { 29, 10, -2 }, { 0, 10, 0 }, { -6, 10, -2 }, { 0, 10, 0 }, { -13, 10, -2 }, { 1, 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 { 283127, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1045, 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 "2010.05.05" }, value ivec { 1, 3, 4, 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 { "3", "1 -0.68", "2 0.28", "24 0.4" } }, { 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 { 3, 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 1 acceptor", "1 1 donor", "1 6 hydrophobe", "1 7 hydrophobe", "1 8 hydrophobe" } } }, 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 } } }