PC-Compounds ::= { { id { id cid 572 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { p, o, o, o, o, o, n, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 2, 3, 4, 9, 18, 19, 7, 21, 11, 10, 11, 9, 10, 12, 13, 14, 15, 16, 17, 20 }, order { single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 24652, 10, -4 }, { 25822, 10, -4 }, { 28562, 10, -4 }, { 31887, 10, -4 }, { -20902, 10, -4 }, { -3071, 10, -3 }, { -22025, 10, -4 }, { 9, 10, -3 }, { 678, 10, -3 }, { -14889, 10, -4 }, { -29268, 10, -4 }, { 4897, 10, -4 }, { 194, 10, -3 }, { 253, 10, -3 }, { 4931, 10, -4 }, { -16606, 10, -4 }, { -19045, 10, -4 }, { 3471, 10, -3 }, { 37975, 10, -4 }, { -33966, 10, -4 }, { -27918, 10, -4 } }, y { { 1742, 10, -4 }, { -1176, 10, -3 }, { 13405, 10, -4 }, { 1834, 10, -4 }, { -16018, 10, -4 }, { 16964, 10, -4 }, { -4397, 10, -4 }, { -7104, 10, -4 }, { 3797, 10, -4 }, { -4966, 10, -4 }, { 6503, 10, -4 }, { -757, 10, -3 }, { -1682, 10, -3 }, { 4049, 10, -4 }, { 13587, 10, -4 }, { 4198, 10, -4 }, { -13284, 10, -4 }, { -15321, 10, -4 }, { 14662, 10, -4 }, { 495, 10, -3 }, { -21466, 10, -4 } }, z { { 495, 10, -4 }, { 9183, 10, -4 }, { 10882, 10, -4 }, { -12515, 10, -4 }, { 8898, 10, -4 }, { -1188, 10, -4 }, { 1114, 10, -4 }, { -943, 10, -3 }, { -1132, 10, -4 }, { -11346, 10, -4 }, { 5037, 10, -4 }, { -19273, 10, -4 }, { -4695, 10, -4 }, { 8961, 10, -4 }, { -5692, 10, -4 }, { -171, 10, -2 }, { -17149, 10, -4 }, { 11311, 10, -4 }, { 13337, 10, -4 }, { 14887, 10, -4 }, { 4942, 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 "0000023C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -216933, 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 { 25408, 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 { "124424 183 18201156555492545836", "12897270 3 11167938048306300529", "12932764 1 18201441410492629742", "14325111 11 17704070719897600740", "14390081 3 17988923366464505989", "17834069 15 18261392183281381589", "20281407 28 12324252654486807533", "20653085 51 17489872626608166565", "20715346 28 18060144283577155476", "22485316 2 13551478085530995281", "3248919 1 17895466016196071926" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 1959, 10, -1 }, { 581, 10, -2 }, { 139, 10, -2 }, { 115, 10, -2 }, { 71, 10, -2 }, { 27, 10, -2 }, { -1, 10, -2 }, { 164, 10, -2 }, { 57, 10, -2 }, { -49, 10, -2 }, { 23, 10, -2 }, { 3, 10, -1 }, { -27, 10, -2 }, { 31, 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 { 350788, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1266, 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 { 3, 28, 27, 21, 4, 29, 10, 26, 34, 11, 14, 9, 6, 17, 2, 8, 1, 5, 22, 15, 12, 16, 23, 24, 31, 20, 25, 30, 32, 13, 19, 7, 33, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 1.24", "10 0.3", "11 0.57", "18 0.5", "19 0.5", "2 -0.77", "20 0.06", "21 0.4", "3 -0.77", "4 -0.7", "5 -0.44", "6 -0.57", "7 -0.32" } }, { 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 { 5, 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 { "5", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "4 1 2 3 4 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 } } }