PC-Compounds ::= { { id { id cid 76310 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 2, 18, 19, 3, 4, 11, 5, 12, 13, 6, 14, 15, 6, 7, 8, 9, 16, 10, 17, 10, 20, 21 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 { { 34237, 10, -4 }, { 20613, 10, -4 }, { 12545, 10, -4 }, { 12572, 10, -4 }, { -1426, 10, -4 }, { -141, 10, -3 }, { -13293, 10, -4 }, { -13263, 10, -4 }, { -25295, 10, -4 }, { -25279, 10, -4 }, { 21049, 10, -4 }, { 14876, 10, -4 }, { 14102, 10, -4 }, { 14141, 10, -4 }, { 149, 10, -2 }, { -13332, 10, -4 }, { -13278, 10, -4 }, { 34109, 10, -4 }, { 38827, 10, -4 }, { -3475, 10, -3 }, { -34723, 10, -4 } }, y { { -34, 10, -4 }, { 27, 10, -4 }, { 12363, 10, -4 }, { -12322, 10, -4 }, { 7009, 10, -4 }, { -6995, 10, -4 }, { 1414, 10, -3 }, { -14151, 10, -4 }, { 7002, 10, -4 }, { -7039, 10, -4 }, { 5, 10, -3 }, { 15292, 10, -4 }, { 20857, 10, -4 }, { -20813, 10, -4 }, { -15253, 10, -4 }, { 24985, 10, -4 }, { -24997, 10, -4 }, { 99, 10, -4 }, { -8748, 10, -4 }, { 12355, 10, -4 }, { -12413, 10, -4 } }, z { { -1448, 10, -4 }, { 366, 10, -3 }, { -897, 10, -4 }, { -896, 10, -4 }, { -236, 10, -4 }, { -235, 10, -4 }, { -115, 10, -4 }, { -111, 10, -4 }, { 138, 10, -4 }, { 141, 10, -4 }, { 14646, 10, -4 }, { -11196, 10, -4 }, { 5821, 10, -4 }, { 5826, 10, -4 }, { -11196, 10, -4 }, { -233, 10, -4 }, { -225, 10, -4 }, { -1164, 10, -3 }, { 1182, 10, -4 }, { 272, 10, -4 }, { 277, 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 "00012A1600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 212704, 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 { 20381, 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 18339350959120110913", "12897270 3 18410853278290063261", "13024252 1 15357696379437355409", "14128692 85 18338801237676569068", "14325111 11 18411136926805218128", "16945 1 18410570686658765851", "193761 8 17329709821216469353", "20201158 50 18412823577447106231", "20871998 184 18201441440652671423", "21040471 1 18339079272400319241", "23235685 24 18340199709161606321", "23402655 69 18124296243864078157", "23463225 33 18262795160477340858", "23552423 10 18188490301578130398", "2748010 2 18050564337543296717", "29004967 10 18410577292297433219", "369184 2 18408036303861792163", "5084963 1 18271807951230628257", "528886 8 18411132519952364827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20081, 10, -2 }, { 395, 10, -2 }, { 153, 10, -2 }, { 63, 10, -2 }, { 139, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -37, 10, -2 }, { -3, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 430955, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1138, 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 "2010.05.05" }, value ivec { 1, 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 { "16", "1 -0.99", "10 -0.15", "16 0.15", "17 0.15", "18 0.36", "19 0.36", "2 0.27", "20 0.15", "21 0.15", "3 0.14", "4 0.14", "5 -0.14", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 6, 10, -1 } }, { 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 { "4", "1 1 cation", "1 1 donor", "5 2 3 4 5 6 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 10, 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 } } }