PC-Compounds ::= { { id { id cid 13661 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, o, o, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13 }, aid2 { 2, 3, 4, 7, 5, 6, 9, 10, 11, 12, 13, 11, 14, 12, 15, 16, 17, 18, 19, 20 }, order { double, double, single, single, single, triple, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 16844, 10, -4 }, { 17339, 10, -4 }, { 20735, 10, -4 }, { 24476, 10, -4 }, { 22646, 10, -4 }, { 21329, 10, -4 }, { -92, 10, -4 }, { -27155, 10, -4 }, { -5188, 10, -4 }, { -8527, 10, -4 }, { -1872, 10, -3 }, { -2206, 10, -3 }, { -41626, 10, -4 }, { 118, 10, -3 }, { -4769, 10, -4 }, { -22574, 10, -4 }, { -28533, 10, -4 }, { -45641, 10, -4 }, { -43219, 10, -4 }, { -47316, 10, -4 } }, y { { -8762, 10, -4 }, { -23171, 10, -4 }, { -5784, 10, -4 }, { 341, 10, -4 }, { 14501, 10, -4 }, { 2509, 10, -3 }, { -4608, 10, -4 }, { 2019, 10, -4 }, { 5611, 10, -4 }, { -11514, 10, -4 }, { 8926, 10, -4 }, { -8201, 10, -4 }, { 5552, 10, -4 }, { 11157, 10, -4 }, { -19451, 10, -4 }, { 169, 10, -2 }, { -13654, 10, -4 }, { 3713, 10, -4 }, { 16166, 10, -4 }, { -406, 10, -4 } }, z { { -201, 10, -3 }, { 1059, 10, -4 }, { -15912, 10, -4 }, { 8844, 10, -4 }, { 5934, 10, -4 }, { 3835, 10, -4 }, { -1145, 10, -4 }, { 238, 10, -4 }, { -9154, 10, -4 }, { 7556, 10, -4 }, { -8462, 10, -4 }, { 8248, 10, -4 }, { 969, 10, -4 }, { -15986, 10, -4 }, { 13953, 10, -4 }, { -14761, 10, -4 }, { 15066, 10, -4 }, { 10993, 10, -4 }, { -1218, 10, -4 }, { -6236, 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 "0000355D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 236377, 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 { 20322, 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 17531251673104279835", "11031198 65 17632579395844003857", "12326174 3 17989207002063221126", "12524768 44 18260544532830803871", "12696612 119 18115584988518289332", "12932764 1 18411144606333461023", "15219456 202 18410014372419280521", "15775835 57 18113335327576854872", "16945 1 18410293575664369943", "18186145 218 18200596895821761217", "20201158 50 18410007715209493690", "20645464 45 18334852844371699065", "20645476 183 15841263835385615301", "21501502 16 18267010829322571915", "21524375 3 17913480526722941200", "21947302 44 18341892995628050792", "22096605 113 18272080647658273641", "23388829 49 17542504285403648527", "2748010 2 18041573515410727731", "3248919 1 17060053718732146671", "3286 77 18263922146768114847", "369184 2 18260257564691122451", "5084963 1 17677900019732328983", "53812653 166 18334019388582293132", "7364860 26 18410292471842184454" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 2447, 10, -1 }, { 514, 10, -2 }, { 185, 10, -2 }, { 106, 10, -2 }, { 315, 10, -2 }, { 4, 10, -1 }, { 21, 10, -2 }, { 108, 10, -2 }, { -5, 10, -1 }, { -155, 10, -2 }, { -34, 10, -2 }, { -33, 10, -2 }, { 2, 10, -2 }, { 77, 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 { 492383, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1429, 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, 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 { "17", "1 0.85", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.14", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "2 -0.65", "3 -0.65", "4 -0.15", "5 1.1", "6 -0.49", "7 -0.01", "8 -0.14", "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 { 2, 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 { "4", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 13, 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 } } }