PC-Compounds ::= { { id { id cid 171 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, n, n, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11 }, aid2 { 12, 9, 10, 15, 9, 13, 18, 12, 13, 11, 19, 20, 13, 21, 22, 8, 9, 12, 10, 11, 14, 16, 17 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2513, 10, -4 }, { 393, 10, -3 }, { -17617, 10, -4 }, { -17637, 10, -4 }, { 33532, 10, -4 }, { -37559, 10, -4 }, { 3025, 10, -4 }, { 16568, 10, -4 }, { -428, 10, -3 }, { 16853, 10, -4 }, { 28317, 10, -4 }, { -3723, 10, -4 }, { -23922, 10, -4 }, { 25069, 10, -4 }, { 113, 10, -3 }, { 36229, 10, -4 }, { 25843, 10, -4 }, { -23042, 10, -4 }, { 36027, 10, -4 }, { 26314, 10, -4 }, { -43329, 10, -4 }, { -42268, 10, -4 } }, y { { -23699, 10, -4 }, { 21987, 10, -4 }, { 1125, 10, -3 }, { -12665, 10, -4 }, { -8966, 10, -4 }, { -338, 10, -4 }, { -322, 10, -4 }, { 3633, 10, -4 }, { 11183, 10, -4 }, { 17453, 10, -4 }, { -516, 10, -3 }, { -13215, 10, -4 }, { -1143, 10, -4 }, { 24476, 10, -4 }, { 31666, 10, -4 }, { -28, 10, -4 }, { -14176, 10, -4 }, { 1977, 10, -3 }, { -631, 10, -4 }, { -13788, 10, -4 }, { -8679, 10, -4 }, { 8592, 10, -4 } }, z { { 2706, 10, -4 }, { 85, 10, -4 }, { -1206, 10, -4 }, { 242, 10, -4 }, { -9217, 10, -4 }, { -2289, 10, -4 }, { 1358, 10, -4 }, { 2343, 10, -4 }, { 3, 10, -4 }, { 153, 10, -3 }, { 3939, 10, -4 }, { 1527, 10, -4 }, { -102, 10, -3 }, { 1843, 10, -4 }, { -757, 10, -4 }, { 9521, 10, -4 }, { 9627, 10, -4 }, { -2209, 10, -4 }, { -14526, 10, -4 }, { -14559, 10, -4 }, { -2297, 10, -4 }, { -3249, 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 "000000AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 272079, 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 { 51003, 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 { "10353120 184 18408886209127963422", "11206711 2 18263075539820614501", "11471102 20 18410003347818610293", "12032990 46 18410860957892275891", "12423570 1 16115676318040172637", "12524768 44 18193835066360982728", "13380535 21 18047766076145317328", "13380535 76 18051402161325212984", "14325111 11 18337950211777413377", "14648413 74 18121218946186234352", "14911166 2 18409448072470619631", "15219459 52 18335144240691429372", "16945 1 18336822009461982715", "193761 8 17905325482933114106", "20201158 50 18343304756026803518", "20645476 183 17603596252446440846", "21040471 1 18120931977972647777", "21501502 16 18122620823511349766", "2334 1 18121215647719740755", "23463225 33 18190173499557117922", "23552423 10 18116712022280251468", "23559900 14 18268439100298641644", "2748010 2 18264203802017277347", "5084963 1 18201999940861354617", "528886 8 18410285913147243555", "53812653 11 18411136952311297551", "7364860 26 18199468951389666672" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23676, 10, -2 }, { 438, 10, -2 }, { 204, 10, -2 }, { 66, 10, -2 }, { 91, 10, -2 }, { 2, 10, -2 }, { 4, 10, -2 }, { -7, 10, -1 }, { 64, 10, -2 }, { -44, 10, -2 }, { -8, 10, -2 }, { -25, 10, -2 }, { -7, 10, -2 }, { 22, 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 { 517835, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1266, 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, 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 { "20", "1 -0.57", "10 -0.3", "11 0.45", "12 0.87", "13 0.55", "14 0.15", "15 0.27", "18 0.4", "19 0.36", "2 0.03", "20 0.36", "21 0.4", "22 0.4", "3 -0.53", "4 -0.66", "5 -0.99", "6 -0.85", "7 -0.09", "8 -0.18", "9 -0.07" } }, { 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 { 1, 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 { "10", "1 1 acceptor", "1 2 cation", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 cation", "1 5 donor", "1 6 donor", "5 2 7 8 9 10 rings", "6 3 4 7 9 12 13 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 17 } } }