PC-Compounds ::= { { id { id cid 70339896 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { p, o, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9 }, aid2 { 2, 16, 17, 5, 4, 14, 15, 6, 7, 8, 9, 8, 10, 9, 11, 12, 13 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { -34577, 10, -4 }, { -22983, 10, -4 }, { 31992, 10, -4 }, { 18051, 10, -4 }, { -9527, 10, -4 }, { 12797, 10, -4 }, { 9514, 10, -4 }, { -991, 10, -4 }, { -4275, 10, -4 }, { 19345, 10, -4 }, { 13494, 10, -4 }, { -5025, 10, -4 }, { -10535, 10, -4 }, { 38188, 10, -4 }, { 35807, 10, -4 }, { -34632, 10, -4 }, { -45781, 10, -4 } }, y { { 5541, 10, -4 }, { -4548, 10, -4 }, { 3216, 10, -4 }, { 1246, 10, -4 }, { -2649, 10, -4 }, { -11671, 10, -4 }, { 12214, 10, -4 }, { -13619, 10, -4 }, { 10269, 10, -4 }, { -203, 10, -2 }, { 22324, 10, -4 }, { -23704, 10, -4 }, { 19071, 10, -4 }, { -4734, 10, -4 }, { 12578, 10, -4 }, { 14404, 10, -4 }, { -1863, 10, -4 } }, z { { -3214, 10, -4 }, { 1968, 10, -4 }, { -1202, 10, -4 }, { -385, 10, -4 }, { 12, 10, -2 }, { -762, 10, -4 }, { 786, 10, -4 }, { 3, 10, -3 }, { 1578, 10, -4 }, { -1674, 10, -4 }, { 1134, 10, -4 }, { -271, 10, -4 }, { 269, 10, -3 }, { -2029, 10, -4 }, { -908, 10, -4 }, { 782, 10, -3 }, { 1241, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "04314D3800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.05.21" }, value fval { 363137, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 15223, 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 18408602556608264189", "12897270 3 18412263921796742085", "14325111 11 18410011065426389669", "16945 1 18341619221548703256", "193761 8 17690562979185106680", "21040471 1 18267021841576351898", "21293036 1 18413389851668148621", "23235685 24 18410006650094553324", "23402655 69 18268697343570135229", "23552423 10 18119254964979038950", "2748010 2 18052260883990294740", "29004967 10 18335427867283030195", "5084963 1 18270965777063845427", "528886 8 18411695491480855899" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fvec { { 17821, 10, -2 }, { 437, 10, -2 }, { 135, 10, -2 }, { 63, 10, -2 }, { 212, 10, -2 }, { 12, 10, -2 }, { -1, 10, -2 }, { -78, 10, -2 }, { -49, 10, -2 }, { -22, 10, -2 }, { 2, 10, -2 }, { 8, 10, -2 }, { -1, 10, -2 }, { 8, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 358652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value fval { 106, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 1 } } } } }, 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 -0.09", "10 0.15", "11 0.15", "12 0.15", "13 0.15", "14 0.4", "15 0.4", "16 0.1", "17 0.1", "2 -0.18", "3 -0.9", "4 0.1", "5 0.08", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, 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 { "3", "1 3 cation", "1 3 donor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 9, 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 } } }