PC-Compounds ::= { { id { id cid 4048638 }, 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, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13 }, aid2 { 12, 26, 7, 9, 19, 8, 22, 23, 24, 5, 6, 9, 8, 14, 15, 7, 10, 11, 16, 17, 18, 12, 20, 13, 21, 13, 25 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, 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, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, conformers { { x { { -27213, 10, -4 }, { -1328, 10, -4 }, { 42626, 10, -4 }, { 11811, 10, -4 }, { 23784, 10, -4 }, { -1516, 10, -4 }, { -956, 10, -3 }, { 31124, 10, -4 }, { 11604, 10, -4 }, { -7527, 10, -4 }, { -23368, 10, -4 }, { -21329, 10, -4 }, { -29108, 10, -4 }, { 20959, 10, -4 }, { 30807, 10, -4 }, { 24632, 10, -4 }, { 35139, 10, -4 }, { 19484, 10, -4 }, { -4397, 10, -4 }, { -1491, 10, -4 }, { -29433, 10, -4 }, { 47674, 10, -4 }, { 49376, 10, -4 }, { 39587, 10, -4 }, { -39822, 10, -4 }, { -20397, 10, -4 } }, y { { -24772, 10, -4 }, { 2352, 10, -3 }, { -15697, 10, -4 }, { 6136, 10, -4 }, { -201, 10, -3 }, { 1379, 10, -4 }, { 12485, 10, -4 }, { -7249, 10, -4 }, { 19784, 10, -4 }, { -1135, 10, -3 }, { 11496, 10, -4 }, { -12492, 10, -4 }, { -1231, 10, -4 }, { -10507, 10, -4 }, { 3915, 10, -4 }, { -13503, 10, -4 }, { 918, 10, -4 }, { 27181, 10, -4 }, { 33005, 10, -4 }, { -20155, 10, -4 }, { 20256, 10, -4 }, { -19281, 10, -4 }, { -10415, 10, -4 }, { -23827, 10, -4 }, { -2281, 10, -4 }, { -31445, 10, -4 } }, z { { -916, 10, -4 }, { 1033, 10, -4 }, { 2295, 10, -4 }, { -3188, 10, -4 }, { -6073, 10, -4 }, { -1688, 10, -4 }, { 953, 10, -4 }, { 6356, 10, -4 }, { -1461, 10, -4 }, { -2326, 10, -4 }, { 2998, 10, -4 }, { -302, 10, -4 }, { 2318, 10, -4 }, { -12427, 10, -4 }, { -12093, 10, -4 }, { 12563, 10, -4 }, { 12437, 10, -4 }, { -1771, 10, -4 }, { 2695, 10, -4 }, { -4354, 10, -4 }, { 5038, 10, -4 }, { 10509, 10, -4 }, { -3393, 10, -4 }, { -3227, 10, -4 }, { 3867, 10, -4 }, { -2815, 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 "003DC6FE00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 191105, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35614, 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 { "10130415 120 18409452487691711969", "11769659 78 18337389447593067639", "12382932 28 18343022147041485618", "15375462 189 18263378017250510976", "16945 1 18341343192807048637", "17804303 29 18270965635583086642", "17841504 4 18267585886735877737", "18186145 218 11314304997815585454", "18511873 20 18334017159710680769", "20645477 70 18049999193294948567", "20871998 184 18201434727760887806", "20871998 22 18339359781188645506", "21501502 16 18267873950435286389", "21501925 9 18268984461210381458", "21650355 55 18339068286306609984", "232386 152 18409735053838055382", "2334 1 18196094558519253829", "23402539 116 18200865172443352669", "23463225 33 18409733958494716206", "23552423 10 18047197624460167773", "23559900 14 18269269081068490806", "2748010 2 18268712877823155861", "5493415 88 18411979208288070218", "5902787 121 18410011061316090746", "6338986 31 17984403394390518759", "7364860 26 18126286578278275592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2517, 10, -1 }, { 527, 10, -2 }, { 232, 10, -2 }, { 69, 10, -2 }, { 377, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -336, 10, -2 }, { 7, 10, -1 }, { -57, 10, -2 }, { 2, 10, -2 }, { 16, 10, -2 }, { -2, 10, -2 }, { -38, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 542162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1406, 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, 3, 5, 4, 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 { "21", "1 -0.53", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "18 0.15", "19 0.27", "2 0.03", "20 0.15", "21 0.15", "22 0.45", "23 0.45", "24 0.45", "25 0.15", "26 0.45", "3 -0.85", "4 -0.18", "5 0.18", "7 -0.15", "8 0.5", "9 -0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 2, 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 { "7", "1 1 donor", "1 2 cation", "1 2 donor", "1 3 cation", "1 3 donor", "5 2 4 6 7 9 rings", "6 6 7 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 8 } } }