PC-Compounds ::= { { id { id cid 45488547 }, 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, 41, 42, 43, 44, 45, 46 }, element { o, o, o, n, n, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 17, 18, 15, 16, 6, 11, 34, 12, 13, 14, 7, 8, 25, 9, 26, 27, 10, 28, 29, 10, 30, 31, 32, 33, 12, 15, 16, 17, 35, 36, 18, 37, 38, 19, 20, 39, 40, 41, 42, 20, 21, 22, 23, 43, 24, 44, 24, 45, 46 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 27938, 10, -4 }, { -10442, 10, -4 }, { -1393, 10, -3 }, { 12759, 10, -4 }, { 10825, 10, -4 }, { 23354, 10, -4 }, { 36398, 10, -4 }, { 20593, 10, -4 }, { 35233, 10, -4 }, { 25035, 10, -4 }, { 1031, 10, -4 }, { 151, 10, -4 }, { 19883, 10, -4 }, { 15174, 10, -4 }, { -11198, 10, -4 }, { -13082, 10, -4 }, { 22834, 10, -4 }, { 18338, 10, -4 }, { -24306, 10, -4 }, { -25214, 10, -4 }, { -35925, 10, -4 }, { -37747, 10, -4 }, { -48395, 10, -4 }, { -49305, 10, -4 }, { 24836, 10, -4 }, { 38236, 10, -4 }, { 44831, 10, -4 }, { 26787, 10, -4 }, { 10164, 10, -4 }, { 31698, 10, -4 }, { 44934, 10, -4 }, { 29284, 10, -4 }, { 16488, 10, -4 }, { 11694, 10, -4 }, { 29228, 10, -4 }, { 15597, 10, -4 }, { 7612, 10, -4 }, { 24233, 10, -4 }, { 13859, 10, -4 }, { 304, 10, -2 }, { 22612, 10, -4 }, { 9329, 10, -4 }, { -35481, 10, -4 }, { -38723, 10, -4 }, { -57396, 10, -4 }, { -59016, 10, -4 } }, y { { 37567, 10, -4 }, { -26897, 10, -4 }, { 25416, 10, -4 }, { -13015, 10, -4 }, { 15351, 10, -4 }, { -13939, 10, -4 }, { -18327, 10, -4 }, { -25214, 10, -4 }, { -33498, 10, -4 }, { -37913, 10, -4 }, { -6311, 10, -4 }, { 6885, 10, -4 }, { 17448, 10, -4 }, { 21507, 10, -4 }, { -14861, 10, -4 }, { 13399, 10, -4 }, { 32335, 10, -4 }, { 36217, 10, -4 }, { -8552, 10, -4 }, { 5085, 10, -4 }, { -16358, 10, -4 }, { 10972, 10, -4 }, { -10473, 10, -4 }, { 3176, 10, -4 }, { -454, 10, -3 }, { -13537, 10, -4 }, { -15922, 10, -4 }, { -23845, 10, -4 }, { -25818, 10, -4 }, { -3623, 10, -3 }, { -38356, 10, -4 }, { -45184, 10, -4 }, { -4271, 10, -3 }, { -21248, 10, -4 }, { 12035, 10, -4 }, { 13696, 10, -4 }, { 20567, 10, -4 }, { 16447, 10, -4 }, { 37945, 10, -4 }, { 33949, 10, -4 }, { 40672, 10, -4 }, { 41909, 10, -4 }, { -27027, 10, -4 }, { 21599, 10, -4 }, { -16538, 10, -4 }, { 7755, 10, -4 } }, z { { -766, 10, -4 }, { -6374, 10, -4 }, { 363, 10, -3 }, { -5773, 10, -4 }, { -36, 10, -3 }, { 4045, 10, -4 }, { -2496, 10, -4 }, { 13914, 10, -4 }, { -3803, 10, -4 }, { 6693, 10, -4 }, { -3549, 10, -4 }, { -1026, 10, -4 }, { -11654, 10, -4 }, { 12179, 10, -4 }, { -4107, 10, -4 }, { 1299, 10, -4 }, { -13053, 10, -4 }, { 9742, 10, -4 }, { -1867, 10, -4 }, { 744, 10, -4 }, { -2374, 10, -4 }, { 2864, 10, -4 }, { -261, 10, -4 }, { 2354, 10, -4 }, { 9351, 10, -4 }, { -12167, 10, -4 }, { 4096, 10, -4 }, { 22868, 10, -4 }, { 17177, 10, -4 }, { -13813, 10, -4 }, { -2336, 10, -4 }, { 13688, 10, -4 }, { 1785, 10, -4 }, { -1166, 10, -3 }, { -9788, 10, -4 }, { -21021, 10, -4 }, { 20056, 10, -4 }, { 15697, 10, -4 }, { -15926, 10, -4 }, { -20795, 10, -4 }, { 18779, 10, -4 }, { 7164, 10, -4 }, { -4396, 10, -4 }, { 4921, 10, -4 }, { -656, 10, -4 }, { 3998, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.05.05" }, value sval "02B619A300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 761817, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5077, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10162869 55 17695632849953597569", "10411042 1 18267304222965832959", "1100329 8 18338515347922280218", "11045515 52 18044380413787466500", "11578080 2 17604976044965318836", "11582403 64 16340025545660415560", "12160290 23 17187818949833144078", "12403259 226 18335979749617517141", "12553582 1 18265606581170429027", "12788726 201 17684934600785798538", "13004483 165 17830730950540053978", "13140716 1 18194675101982289906", "13533116 47 18411136979020279875", "13540713 5 18201720678694816319", "138480 1 18411136905166831896", "13955234 65 18338803411273055537", "14178342 30 17837476810958822531", "14787075 74 18187653466388408778", "14790565 3 18050006889580995608", "14955137 171 18051998947104949427", "15664445 248 18270696268357184534", "15927050 60 18124598836208643206", "1813 80 18115580444611409586", "19591789 44 18051133893304235702", "20028762 73 16901881596539562047", "20567600 347 18046622588326149482", "20600515 1 17912930474377026532", "20671657 1 18412546547898482591", "21033648 29 17272265991180232979", "21120745 212 17980498762923905598", "21421861 104 18408884044401422457", "2255824 54 18335140920681741982", "22907989 373 17469885481169375982", "23366157 5 18260829327685294045", "23419403 2 18043224917034004471", "23559900 14 18410285892089261787", "25147074 1 18201723964281403247", "3091708 16 9575446105714114050", "314173 41 18338240345002472074", "335352 9 18195810661803448285", "350125 39 18410579457494219965", "43471831 8 18122620823553528273", "4409770 3 17179113016411174524", "458136 41 18264501756857739113", "5104073 3 18340780308190663187", "58807428 26 18053085504995452720", "6443956 14 18410853257411546664", "7097593 13 18411412882649025459", "7364860 26 18412543245131987400", "84936 182 18269559510129107600", "90316 7 17904476299105553778", "9981440 41 17977098290542911297" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 46634, 10, -2 }, { 751, 10, -2 }, { 511, 10, -2 }, { 101, 10, -2 }, { 744, 10, -2 }, { 215, 10, -2 }, { -7, 10, -2 }, { -384, 10, -2 }, { -13, 10, -2 }, { -672, 10, -2 }, { -35, 10, -2 }, { -66, 10, -2 }, { 31, 10, -2 }, { -77, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1015254, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2527, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.05.05" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 9, 8, 3, 10, 7, 2, 4, 5, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "25", "1 -0.56", "11 0.11", "12 0.11", "13 0.37", "14 0.37", "15 0.47", "16 0.47", "17 0.28", "18 0.28", "19 0.09", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.57", "34 0.4", "4 -0.87", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.84", "6 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 52, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 5 cation", "5 6 7 8 9 10 rings", "6 1 5 13 14 17 18 rings", "6 11 12 15 16 19 20 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 3 } } }