PC-Compounds ::= { { id { id cid 60672117 }, 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, 37, 38, 39, 40 }, element { s, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 12, 16, 19, 17, 20, 6, 7, 27, 9, 11, 8, 21, 22, 9, 23, 24, 13, 25, 26, 12, 11, 14, 15, 28, 29, 30, 31, 16, 32, 18, 33, 17, 18, 34, 35, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 3911, 10, -4 }, { -29707, 10, -4 }, { -5123, 10, -3 }, { 41467, 10, -4 }, { 11639, 10, -4 }, { 5433, 10, -3 }, { 36136, 10, -4 }, { 59957, 10, -4 }, { 22801, 10, -4 }, { -12378, 10, -4 }, { 1113, 10, -4 }, { 20598, 10, -4 }, { 73493, 10, -4 }, { -14614, 10, -4 }, { -2318, 10, -3 }, { -27649, 10, -4 }, { -38451, 10, -4 }, { -36216, 10, -4 }, { -30325, 10, -4 }, { -61696, 10, -4 }, { 53149, 10, -4 }, { 61451, 10, -4 }, { 34777, 10, -4 }, { 4314, 10, -3 }, { 61068, 10, -4 }, { 53022, 10, -4 }, { 42625, 10, -4 }, { 2773, 10, -3 }, { 72718, 10, -4 }, { 80773, 10, -4 }, { 7735, 10, -3 }, { -6303, 10, -4 }, { -22138, 10, -4 }, { -44118, 10, -4 }, { -32083, 10, -4 }, { -38571, 10, -4 }, { -20862, 10, -4 }, { -61292, 10, -4 }, { -61827, 10, -4 }, { -71162, 10, -4 } }, y { { 27663, 10, -4 }, { -24716, 10, -4 }, { -7389, 10, -4 }, { -1373, 10, -4 }, { 6184, 10, -4 }, { -6205, 10, -4 }, { 8956, 10, -4 }, { -16771, 10, -4 }, { 14046, 10, -4 }, { 723, 10, -3 }, { 12362, 10, -4 }, { 26049, 10, -4 }, { -21825, 10, -4 }, { -6416, 10, -4 }, { 15925, 10, -4 }, { -1137, 10, -3 }, { -2675, 10, -4 }, { 10972, 10, -4 }, { -3281, 10, -3 }, { 2165, 10, -4 }, { -10579, 10, -4 }, { 2103, 10, -4 }, { 4978, 10, -4 }, { 17374, 10, -4 }, { -126, 10, -2 }, { -25235, 10, -4 }, { 2396, 10, -4 }, { 33715, 10, -4 }, { -26371, 10, -4 }, { -13665, 10, -4 }, { -29389, 10, -4 }, { -13338, 10, -4 }, { 26667, 10, -4 }, { 18306, 10, -4 }, { -43157, 10, -4 }, { -29623, 10, -4 }, { -32343, 10, -4 }, { 6962, 10, -4 }, { 9439, 10, -4 }, { -3318, 10, -4 } }, z { { 7321, 10, -4 }, { -4183, 10, -4 }, { -1156, 10, -4 }, { 1264, 10, -4 }, { -4811, 10, -4 }, { -3611, 10, -4 }, { -7506, 10, -4 }, { 5862, 10, -4 }, { -2716, 10, -4 }, { -25, 10, -3 }, { 71, 10, -4 }, { 3708, 10, -4 }, { 111, 10, -3 }, { -2079, 10, -4 }, { 1266, 10, -4 }, { -2388, 10, -4 }, { -871, 10, -4 }, { 955, 10, -4 }, { 7546, 10, -4 }, { 469, 10, -4 }, { -13599, 10, -4 }, { -4399, 10, -4 }, { -17642, 10, -4 }, { -8218, 10, -4 }, { 15946, 10, -4 }, { 6604, 10, -4 }, { 10672, 10, -4 }, { 6388, 10, -4 }, { -8818, 10, -4 }, { 6, 10, -2 }, { 8016, 10, -4 }, { -3255, 10, -4 }, { 2449, 10, -4 }, { 2139, 10, -4 }, { 4479, 10, -4 }, { 14, 10, -1 }, { 13028, 10, -4 }, { 10308, 10, -4 }, { -7719, 10, -4 }, { -3, 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 "039DC87500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540806, 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 { 406, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10753850 27 18113896023373890386", "10803635 8 18186796941975923293", "11405975 8 18270122451856591329", "12107183 9 18269282274427920057", "12555020 224 18409720786273339223", "12760667 363 18341327816860811934", "13288520 33 18410575058909404829", "13862211 1 18343018904604817453", "14420673 8 18409451366637143674", "14866123 147 18269843025690304209", "15196674 1 18268994370158953725", "15352361 1 18411982447342374758", "17492 89 18193838381986577651", "17857418 61 18411699894017571614", "17859628 97 18409166610437476019", "19784866 240 18335144163730216548", "20403669 9 18343025471636271398", "20832881 197 18409731772261612184", "21065198 57 18196935693868680745", "21267235 1 18409172094956985176", "221490 88 18194406825334850976", "23402539 116 18131067156674051341", "23559900 14 18339355391584908697", "3004659 81 18187365416127530020", "316301 35 18339078319476839898", "335352 9 18411981360641822229", "3421961 26 18342453790273176808", "351380 3 18260546680931818858", "4073 2 18116717511781459424", "44062 13 18409449223538016831", "5104073 3 18059302079314129161", "559249 180 18337670810874202901", "59682541 52 13118280306019851458", "6138700 20 18410010996712428055", "7970288 3 18409728427152481978", "88748 71 18263369246969815322", "9709674 26 18121217846711224467", "999808 66 17895208696279075435" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 1488, 10, -2 }, { 321, 10, -2 }, { 76, 10, -2 }, { 1771, 10, -2 }, { 92, 10, -2 }, { -4, 10, -2 }, { 116, 10, -1 }, { -33, 10, -2 }, { 42, 10, -2 }, { -8, 10, -1 }, { 19, 10, -2 }, { -1, 10, -2 }, { -24, 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 { 803715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2317, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 59, 53, 72, 68, 51, 6, 65, 30, 58, 38, 23, 34, 9, 31, 66, 4, 14, 50, 63, 40, 71, 49, 48, 3, 19, 69, 43, 26, 52, 20, 39, 12, 28, 45, 44, 46, 67, 5, 62, 64, 7, 60, 33, 15, 13, 22, 57, 32, 70, 54, 16, 35, 2, 10, 11, 8, 55, 25, 47, 36, 37, 61, 17, 27, 29, 42, 41, 18, 24, 73, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.05", "11 0.33", "12 -0.11", "14 -0.15", "15 -0.15", "16 0.08", "17 0.08", "18 -0.15", "19 0.28", "2 -0.36", "20 0.28", "27 0.36", "28 0.15", "3 -0.36", "32 0.15", "33 0.15", "34 0.15", "4 -0.9", "5 -0.57", "6 0.27", "7 0.45", "9 0.05" } }, { 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 { 7, 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 { "8", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 acceptor", "5 1 5 9 11 12 rings", "6 10 14 15 16 17 18 rings" } } }, count { heavy-atom 20, 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 } } }