PC-Compounds ::= { { id { id cid 69964002 }, 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 }, element { o, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 9, 12, 10, 31, 13, 32, 9, 14, 15, 15, 16, 14, 19, 17, 19, 18, 21, 34, 10, 23, 11, 24, 12, 25, 26, 13, 27, 28, 29, 16, 30, 17, 18, 20, 33, 22, 35, 22, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 1, top 4, bottom 10, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 11, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 13, below 27, parity clockwise, type tetrahedral } }, 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 }, conformers { { x { { 32107, 10, -4 }, { 37182, 10, -4 }, { 51821, 10, -4 }, { 9497, 10, -4 }, { -754, 10, -3 }, { -2743, 10, -4 }, { -26847, 10, -4 }, { -35855, 10, -4 }, { 23759, 10, -4 }, { 29864, 10, -4 }, { 39307, 10, -4 }, { 43597, 10, -4 }, { 48164, 10, -4 }, { -1852, 10, -4 }, { 5566, 10, -4 }, { -12302, 10, -4 }, { -25194, 10, -4 }, { -36771, 10, -4 }, { -15684, 10, -4 }, { -50134, 10, -4 }, { -4843, 10, -3 }, { -57511, 10, -4 }, { 23401, 10, -4 }, { 22471, 10, -4 }, { 47858, 10, -4 }, { 33781, 10, -4 }, { 51432, 10, -4 }, { 40073, 10, -4 }, { 56796, 10, -4 }, { 12622, 10, -4 }, { 30831, 10, -4 }, { 54696, 10, -4 }, { -17383, 10, -4 }, { -27301, 10, -4 }, { -54233, 10, -4 }, { -4979, 10, -3 }, { -68267, 10, -4 } }, y { { -3737, 10, -4 }, { 23028, 10, -4 }, { -23282, 10, -4 }, { 1863, 10, -4 }, { -12121, 10, -4 }, { 22409, 10, -4 }, { 18776, 10, -4 }, { -1588, 10, -3 }, { 6712, 10, -4 }, { 10886, 10, -4 }, { -446, 10, -4 }, { -5295, 10, -4 }, { -19755, 10, -4 }, { 9326, 10, -4 }, { -10945, 10, -4 }, { 473, 10, -4 }, { 5631, 10, -4 }, { -2516, 10, -4 }, { 26239, 10, -4 }, { 79, 10, -3 }, { -21152, 10, -4 }, { -11001, 10, -4 }, { 14869, 10, -4 }, { 12564, 10, -4 }, { 2566, 10, -4 }, { -8328, 10, -4 }, { 1172, 10, -4 }, { -26456, 10, -4 }, { -21223, 10, -4 }, { -18969, 10, -4 }, { 29922, 10, -4 }, { -32569, 10, -4 }, { 36714, 10, -4 }, { -21173, 10, -4 }, { 10586, 10, -4 }, { -31623, 10, -4 }, { -11993, 10, -4 } }, z { { -8199, 10, -4 }, { 9041, 10, -4 }, { -13152, 10, -4 }, { -148, 10, -3 }, { 1858, 10, -4 }, { -573, 10, -3 }, { -4515, 10, -4 }, { 3187, 10, -4 }, { -2789, 10, -4 }, { 10608, 10, -4 }, { 13995, 10, -4 }, { 252, 10, -4 }, { 96, 10, -4 }, { -2903, 10, -4 }, { 137, 10, -3 }, { -795, 10, -4 }, { -1687, 10, -4 }, { 291, 10, -4 }, { -6335, 10, -4 }, { -191, 10, -4 }, { 4566, 10, -4 }, { 2513, 10, -4 }, { -10099, 10, -4 }, { 18504, 10, -4 }, { 20116, 10, -4 }, { 19245, 10, -4 }, { -3891, 10, -4 }, { 3184, 10, -4 }, { 6659, 10, -4 }, { 3027, 10, -4 }, { 6452, 10, -4 }, { -12951, 10, -4 }, { -8582, 10, -4 }, { 4188, 10, -4 }, { -2252, 10, -4 }, { 6876, 10, -4 }, { 2923, 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 "042B90E200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 406123, 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 { 71655, 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 { "10366900 7 17967538943430796946", "11796584 16 16588295146884674539", "12032990 46 18408886247861907181", "12236239 1 17240480299721368104", "12403259 226 18410569548830516704", "12403259 415 18411693275309808300", "12422481 6 17846782905646770775", "12623949 98 18059589021610537078", "12916754 54 18412266116440913728", "13533116 47 18130788988014738298", "13675066 3 18342731931584670997", "13862211 1 18334852853336602227", "13955234 65 18059850714763889056", "14866123 147 16833479307822819602", "15196674 1 18408322215851183229", "15880784 105 18130509721010219291", "17349148 13 17385725785624120219", "17804303 29 18337954476822330748", "17844677 252 18342462542825539473", "1813 80 17603860139373728269", "18222031 100 17675924304526632373", "19141452 34 18130505335975256007", "193927 3 18113626698221499459", "19591789 44 18410291393515385770", "20028762 73 18199185268932187167", "21065201 7 18263073332481691672", "21130935 74 18271249426006892179", "21267235 1 18333741225843292163", "21279426 13 18334849494751116405", "21682296 61 17916311549726000486", "2297311 6 18336554836626290479", "23402539 116 18408879651224787263", "23557571 272 18339930307559452773", "23559900 14 18408319977967513324", "239999 70 18335418006686971666", "3004659 81 17821730550128839175", "312423 11 18408896130666447588", "3286 77 18130791148536463680", "335352 9 18334858304077044373", "3472631 163 11095871688303698330", "34797466 226 12757154558607828083", "350125 39 18412266121115455104", "4340502 62 15339124554487128783", "465052 167 18272094894165424310", "5104073 3 18270674277892098376", "5374978 207 18335696186943952192", "59755656 215 18262797350726253495", "7495541 125 18342740706830480756", "9709674 26 18409166640754935082" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41024, 10, -2 }, { 1216, 10, -2 }, { 25, 10, -1 }, { 92, 10, -2 }, { 162, 10, -2 }, { 56, 10, -2 }, { -8, 10, -2 }, { -74, 10, -1 }, { -81, 10, -2 }, { -3, 10, -1 }, { 31, 10, -2 }, { -1, 10, 0 }, { -1, 10, -2 }, { 168, 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 { 908066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2186, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 34, 17, 33, 31, 9, 32, 24, 4, 18, 46, 15, 5, 39, 23, 12, 11, 16, 10, 8, 19, 41, 36, 20, 30, 40, 14, 3, 21, 22, 45, 43, 35, 13, 25, 38, 29, 2, 37, 7, 26, 42, 27, 6, 44, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.56", "10 0.28", "12 0.28", "13 0.28", "14 0.11", "15 0.04", "16 0.23", "17 0.36", "18 -0.2", "19 0.47", "2 -0.68", "20 -0.15", "21 -0.3", "22 -0.15", "3 -0.68", "30 0.15", "31 0.4", "32 0.4", "33 0.15", "34 0.27", "35 0.15", "36 0.15", "37 0.15", "4 0.05", "5 -0.57", "6 -0.57", "7 -0.62", "8 0.03", "9 0.54" } }, { 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 { 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 { "14", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 8 cation", "1 8 donor", "3 4 5 15 cation", "3 4 6 14 cation", "3 6 7 19 cation", "5 1 9 10 11 12 rings", "5 4 5 14 15 16 rings", "5 8 18 20 21 22 rings", "6 6 7 14 16 17 19 rings" } } }, count { heavy-atom 22, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }