PC-Compounds ::= { { id { id cid 5377793 }, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20 }, aid2 { 4, 4, 5, 14, 15, 18, 7, 8, 9, 10, 11, 9, 21, 10, 22, 23, 24, 13, 25, 13, 16, 17, 26, 27, 28, 29, 30, 31, 32, 19, 33, 20, 34, 19, 20, 35, 36 }, order { single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 11, ltop 6, lbottom 25, right 13, rtop 26, rbottom 12, parity opposite, type planar } }, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, conformers { { x { { -65568, 10, -4 }, { -68149, 10, -4 }, { 6052, 10, -3 }, { -60823, 10, -4 }, { 46501, 10, -4 }, { 18773, 10, -4 }, { 38294, 10, -4 }, { 40844, 10, -4 }, { 24429, 10, -4 }, { 26979, 10, -4 }, { 4317, 10, -4 }, { -18841, 10, -4 }, { -4615, 10, -4 }, { 66477, 10, -4 }, { 69154, 10, -4 }, { -24541, 10, -4 }, { -27396, 10, -4 }, { -46732, 10, -4 }, { -38383, 10, -4 }, { -41238, 10, -4 }, { 42388, 10, -4 }, { 4694, 10, -3 }, { 18471, 10, -4 }, { 22753, 10, -4 }, { 98, 10, -3 }, { -1262, 10, -4 }, { 6611, 10, -3 }, { 77, 10, -1 }, { 61424, 10, -4 }, { 79185, 10, -4 }, { 65313, 10, -4 }, { 70228, 10, -4 }, { -18516, 10, -4 }, { -23328, 10, -4 }, { -4232, 10, -3 }, { -47432, 10, -4 } }, y { { -12904, 10, -4 }, { 8091, 10, -4 }, { 1314, 10, -4 }, { -166, 10, -3 }, { -22, 10, -3 }, { -3248, 10, -4 }, { 9872, 10, -4 }, { -11825, 10, -4 }, { 8358, 10, -4 }, { -1334, 10, -3 }, { -4828, 10, -4 }, { 3551, 10, -4 }, { 5323, 10, -4 }, { 14495, 10, -4 }, { -10283, 10, -4 }, { -8888, 10, -4 }, { 1422, 10, -3 }, { 84, 10, -4 }, { -10609, 10, -4 }, { 12497, 10, -4 }, { 18954, 10, -4 }, { -19819, 10, -4 }, { 16372, 10, -4 }, { -2244, 10, -3 }, { -15101, 10, -4 }, { 15635, 10, -4 }, { 19597, 10, -4 }, { 13882, 10, -4 }, { 20673, 10, -4 }, { -7454, 10, -4 }, { -17526, 10, -4 }, { -15188, 10, -4 }, { -17471, 10, -4 }, { 23984, 10, -4 }, { -20402, 10, -4 }, { 21049, 10, -4 } }, z { { -2959, 10, -4 }, { 2912, 10, -4 }, { -272, 10, -4 }, { -43, 10, -4 }, { -34, 10, -4 }, { 448, 10, -4 }, { -5071, 10, -4 }, { 5244, 10, -4 }, { -4829, 10, -4 }, { 5485, 10, -4 }, { 702, 10, -4 }, { -167, 10, -4 }, { -183, 10, -4 }, { 636, 10, -4 }, { -1288, 10, -4 }, { -3371, 10, -4 }, { 308, 10, -3 }, { -82, 10, -4 }, { -3329, 10, -4 }, { 3123, 10, -4 }, { -9402, 10, -4 }, { 9361, 10, -4 }, { -9096, 10, -4 }, { 9676, 10, -4 }, { 1881, 10, -4 }, { -808, 10, -4 }, { -9046, 10, -4 }, { 3633, 10, -4 }, { 8146, 10, -4 }, { -4674, 10, -4 }, { -856, 10, -3 }, { 8444, 10, -4 }, { -6215, 10, -4 }, { 5628, 10, -4 }, { -593, 10, -3 }, { 5705, 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 "00520F0100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 794879, 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 { 30527, 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 { "10 15 17603864551170375616", "10299344 5 18412826880240098515", "10354089 29 18259704493558036268", "10595046 47 18410292497332088752", "10968037 39 18409729569481225271", "11315181 36 18201722864617041873", "11524674 6 15841549695697931207", "12091667 2 17821729429991512309", "12107183 9 17616813232293606056", "12166972 35 18408324397658211500", "12236239 1 18411138030337370188", "12516196 113 18413106169052159761", "12916748 109 17917716781905623572", "13073987 5 18334574590398998873", "13288520 33 18343019995911573805", "13533116 47 17022892407730641938", "14123256 10 18408040718956284130", "14170010 4 18040998458208145900", "14251718 22 18341894095150182408", "14251732 16 18410855490250987736", "14251764 18 18410855481602998285", "14251764 46 16343703227023111180", "14933364 13 18343584040585958864", "15716309 27 18201999927913155631", "17834072 33 18410291419253047308", "17834076 25 18186239532688523406", "18681886 176 18342452669228144626", "200 152 18410572881371301401", "20281389 69 18408039607061304072", "21065198 48 18336826377327671906", "21267235 1 18410580582221224303", "21315763 28 18411418410092139116", "220451 1 15626222411796939564", "22224240 67 17749387096722516856", "22896161 15 18411136969680979651", "2297311 6 17703796907348482337", "23035841 295 18343582932225992082", "23402539 116 18343578555659313212", "23536379 177 18342739598644529002", "23559900 14 18339918337375095329", "26918003 58 17313108561552787601", "29717793 49 18272093790548213638", "300161 21 18334852814111768542", "3004659 81 18334575737508701136", "34797466 226 17346323730514120508", "3545911 37 18407759231205467302", "4073 2 18040722510632987850", "4214541 1 18411136905188125749", "4325135 7 18409729555926384559", "4340502 62 16153705427927413018", "4463277 17 18412262839396561065", "5104073 3 18261674757638014456", "542803 24 17275386495199606856", "54446538 1 18410575084811187756", "5758199 1 18333732446982711360", "59755656 215 18335143060003022166", "59755656 520 17385439947114118347", "67856867 119 18336548342657325205", "8209 1 18410575084663078932" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38989, 10, -2 }, { 1917, 10, -2 }, { 144, 10, -2 }, { 68, 10, -2 }, { 106, 10, -2 }, { 6, 10, -2 }, { 0, 10, 0 }, { -2, 10, -2 }, { 4, 10, -2 }, { -33, 10, -2 }, { -6, 10, -2 }, { -11, 10, -2 }, { -1, 10, -2 }, { -72, 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 { 830131, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2189, 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 { 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 { "30", "1 -0.52", "10 -0.15", "11 -0.18", "12 0.03", "13 -0.18", "14 0.37", "15 0.37", "16 -0.15", "17 -0.15", "18 0.13", "19 -0.15", "2 -0.52", "20 -0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.84", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 0.91", "5 0.1", "6 0.03", "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 "2012.01.18" }, value fval { 4, 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 { "6", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 cation", "6 12 16 17 18 19 20 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }