PC-Compound ::= { id { id cid 1014 }, 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 { p, o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 2, 3, 4, 5, 11, 25, 26, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, double, 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, 25, 26 }, conformers { { x { { 25899, 10, -4 }, { 11501, 10, -4 }, { 25126, 10, -4 }, { 24801, 10, -4 }, { 37745, 10, -4 }, { -24974, 10, -4 }, { -12489, 10, -4 }, { -24772, 10, -4 }, { -37333, 10, -4 }, { -25303, 10, -4 }, { -202, 10, -4 }, { -12837, 10, -4 }, { -12674, 10, -4 }, { -22543, 10, -4 }, { -34696, 10, -4 }, { -17468, 10, -4 }, { -37274, 10, -4 }, { -46226, 10, -4 }, { -3694, 10, -3 }, { -23727, 10, -4 }, { -17723, 10, -4 }, { -35164, 10, -4 }, { 25, 10, -3 }, { 304, 10, -4 }, { 33085, 10, -4 }, { 32739, 10, -4 } }, y { { -608, 10, -4 }, { -7888, 10, -4 }, { 11099, 10, -4 }, { 7462, 10, -4 }, { -9755, 10, -4 }, { -86, 10, -4 }, { -8669, 10, -4 }, { 6945, 10, -4 }, { -8917, 10, -4 }, { 10296, 10, -4 }, { 122, 10, -4 }, { -1372, 10, -3 }, { -16373, 10, -4 }, { -413, 10, -4 }, { 1125, 10, -3 }, { 15073, 10, -4 }, { -1391, 10, -3 }, { -2624, 10, -4 }, { -16271, 10, -4 }, { 5245, 10, -4 }, { 17968, 10, -4 }, { 15053, 10, -4 }, { 5211, 10, -4 }, { 7542, 10, -4 }, { 16579, 10, -4 }, { 12074, 10, -4 } }, z { { 96, 10, -4 }, { 116, 10, -3 }, { 11225, 10, -4 }, { -13874, 10, -4 }, { 1218, 10, -4 }, { -2, 10, -4 }, { 1435, 10, -4 }, { -13499, 10, -4 }, { 933, 10, -4 }, { 11121, 10, -4 }, { 187, 10, -4 }, { 11162, 10, -4 }, { -6368, 10, -4 }, { -21281, 10, -4 }, { -15198, 10, -4 }, { -13441, 10, -4 }, { 10667, 10, -4 }, { -66, 10, -4 }, { -7157, 10, -4 }, { 20696, 10, -4 }, { 937, 10, -3 }, { 11, 10, -1 }, { -9452, 10, -4 }, { 8178, 10, -4 }, { 1291, 10, -3 }, { -17328, 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 "000003F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -32345, 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 { 25407, 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 { "11062470 55 9943807781027883571", "12162725 195 17775565342570665440", "12932764 1 18114176423749154738", "14325111 11 18343864419981934291", "14390081 3 18202562886556705913", "15310529 11 17131836443463484775", "18186145 218 18342176656874905794", "190213 19 18407759239679448323", "20279233 1 10015582826231115364", "21028194 46 18408884035821997803", "23402539 116 17489295374287088085", "3248919 1 18413392020574021862", "5084963 1 18260548926392391571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20177, 10, -2 }, { 675, 10, -2 }, { 114, 10, -2 }, { 113, 10, -2 }, { 162, 10, -2 }, { 3, 10, -2 }, { -2, 10, -1 }, { -58, 10, -2 }, { 7, 10, -2 }, { -11, 10, -2 }, { 13, 10, -2 }, { -16, 10, -2 }, { 46, 10, -2 }, { -1, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 355894, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1353, 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, 5, 4, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "13", "1 1.51", "10 0.5", "11 0.28", "2 -0.55", "25 0.5", "26 0.5", "3 -0.77", "4 -0.77", "5 -0.7", "6 -1.01", "7 0.5", "8 0.5", "9 0.5" } }, { 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 { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "4 1 3 4 5 anion" } } }, count { heavy-atom 11, 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 } }