PC-Compounds ::= { { id { id cid 1614 }, 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, 25, 26 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13 }, aid2 { 8, 13, 10, 13, 5, 23, 24, 5, 6, 14, 15, 11, 16, 7, 9, 8, 17, 10, 12, 18, 12, 19, 20, 21, 22, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 11, below 16, parity any, type tetrahedral } }, 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, 25, 26 }, conformers { { x { { 23146, 10, -4 }, { 32505, 10, -4 }, { -45175, 10, -4 }, { -22019, 10, -4 }, { -31151, 10, -4 }, { -7517, 10, -4 }, { 508, 10, -4 }, { 13856, 10, -4 }, { -2055, 10, -4 }, { 192, 10, -2 }, { -2773, 10, -3 }, { 11494, 10, -4 }, { 34936, 10, -4 }, { -234, 10, -2 }, { -25233, 10, -4 }, { -30098, 10, -4 }, { -3516, 10, -4 }, { -8348, 10, -4 }, { -35004, 10, -4 }, { -27755, 10, -4 }, { -17927, 10, -4 }, { 15743, 10, -4 }, { -47598, 10, -4 }, { -46438, 10, -4 }, { 38795, 10, -4 }, { 42538, 10, -4 } }, y { { -15814, 10, -4 }, { 5007, 10, -4 }, { -487, 10, -4 }, { 3543, 10, -4 }, { -376, 10, -4 }, { 429, 10, -3 }, { -7071, 10, -4 }, { -5889, 10, -4 }, { 16438, 10, -4 }, { 6001, 10, -4 }, { -14166, 10, -4 }, { 17364, 10, -4 }, { -884, 10, -3 }, { -3549, 10, -4 }, { 13251, 10, -4 }, { 7015, 10, -4 }, { -16516, 10, -4 }, { 25248, 10, -4 }, { -17147, 10, -4 }, { -21859, 10, -4 }, { -14186, 10, -4 }, { 2671, 10, -3 }, { 8579, 10, -4 }, { -7276, 10, -4 }, { -13888, 10, -4 }, { -9334, 10, -4 } }, z { { 316, 10, -3 }, { -4564, 10, -4 }, { 383, 10, -4 }, { 7974, 10, -4 }, { -388, 10, -3 }, { 4539, 10, -4 }, { 5823, 10, -4 }, { 2529, 10, -4 }, { 33, 10, -4 }, { -1881, 10, -4 }, { -9523, 10, -4 }, { -3239, 10, -4 }, { -1354, 10, -4 }, { 16259, 10, -4 }, { 11999, 10, -4 }, { -11912, 10, -4 }, { 9323, 10, -4 }, { -974, 10, -4 }, { -17167, 10, -4 }, { -1721, 10, -4 }, { -14388, 10, -4 }, { -6719, 10, -4 }, { 4364, 10, -4 }, { 7885, 10, -4 }, { -10285, 10, -4 }, { 6527, 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 "0000064E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 229161, 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 { 30601, 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 { "11206711 2 18041567914535841364", "11401426 45 18408598175942049920", "11471102 20 18333731329547461213", "11769659 78 18130499799181850679", "14128692 85 18272367607076047673", "14251717 144 18408885152624082678", "14350558 41 17561371659869889486", "14576447 43 18269267022956632855", "14911166 2 18259994777196225006", "14993402 34 18342461443171233494", "15477762 27 18409448115436071135", "15757776 16 18335697239221423962", "16945 1 18261122888985039696", "18186145 218 17385438821705442507", "19422 9 18342459296315404303", "200 152 18411134706254242162", "20201158 50 18186524297515269962", "20645477 70 18409448072724073927", "21119208 17 18413107260400789591", "221490 88 18118692251438833683", "232386 152 17489303135430090157", "23402539 116 18336539439706617302", "23402655 69 18335419050021354045", "25 1 17822004277443366771", "2748010 2 17829909967863202688", "53812654 25 18271515451357841690", "581208 293 18410008871009526240", "63268167 104 18408605880944625945", "7364860 26 18129940220830842224" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25081, 10, -2 }, { 624, 10, -2 }, { 158, 10, -2 }, { 82, 10, -2 }, { 312, 10, -2 }, { 19, 10, -2 }, { 1, 10, -2 }, { -173, 10, -2 }, { 87, 10, -2 }, { -49, 10, -2 }, { 17, 10, -2 }, { 26, 10, -2 }, { -7, 10, -2 }, { -54, 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 { 5325, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1414, 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 { 1, 6, 9, 8, 3, 4, 11, 5, 10, 7, 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 -0.36", "10 0.08", "12 -0.15", "13 0.56", "17 0.15", "18 0.15", "2 -0.36", "22 0.15", "23 0.36", "24 0.36", "3 -0.99", "4 0.14", "5 0.27", "6 -0.14", "7 -0.15", "8 0.08", "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 { 26, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "5 1 2 8 10 13 rings", "6 6 7 8 9 10 12 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }