PC-Compounds ::= { { id { id cid 60160460 }, 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, 47 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 5, 15, 15, 6, 10, 11, 21, 23, 6, 7, 8, 24, 25, 9, 26, 27, 11, 28, 29, 10, 30, 31, 32, 33, 18, 13, 14, 15, 34, 16, 35, 36, 17, 37, 38, 17, 39, 40, 41, 42, 19, 43, 20, 21, 22, 44, 45, 23, 46, 47 }, order { single, single, double, single, single, single, single, double, 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, single, single, single, double, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 8, parity any, type tetrahedral }, planar { left 11, ltop 3, lbottom 8, right 18, rtop 43, rbottom 19, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { -19882, 10, -4 }, { -18913, 10, -4 }, { 12421, 10, -4 }, { 43972, 10, -4 }, { -6879, 10, -4 }, { -1756, 10, -4 }, { -6577, 10, -4 }, { 3577, 10, -4 }, { 7109, 10, -4 }, { 14692, 10, -4 }, { 16189, 10, -4 }, { -38614, 10, -4 }, { -37996, 10, -4 }, { -46773, 10, -4 }, { -24801, 10, -4 }, { -46646, 10, -4 }, { -46075, 10, -4 }, { 28531, 10, -4 }, { 3198, 10, -3 }, { 26885, 10, -4 }, { 40406, 10, -4 }, { 30324, 10, -4 }, { 38824, 10, -4 }, { -647, 10, -3 }, { -3091, 10, -4 }, { -14183, 10, -4 }, { -9477, 10, -4 }, { 4622, 10, -4 }, { 934, 10, -4 }, { 5852, 10, -4 }, { 13317, 10, -4 }, { 25395, 10, -4 }, { 11049, 10, -4 }, { -43558, 10, -4 }, { -41761, 10, -4 }, { -27736, 10, -4 }, { -43311, 10, -4 }, { -5721, 10, -3 }, { -56961, 10, -4 }, { -43072, 10, -4 }, { -36609, 10, -4 }, { -54276, 10, -4 }, { 37054, 10, -4 }, { 2034, 10, -3 }, { 44706, 10, -4 }, { 26498, 10, -4 }, { 41816, 10, -4 } }, y { { -11548, 10, -4 }, { 4093, 10, -4 }, { -25853, 10, -4 }, { 21896, 10, -4 }, { -16037, 10, -4 }, { -25975, 10, -4 }, { -23225, 10, -4 }, { -466, 10, -3 }, { -29585, 10, -4 }, { -35046, 10, -4 }, { -12484, 10, -4 }, { 2364, 10, -4 }, { 13545, 10, -4 }, { 7895, 10, -4 }, { -1335, 10, -4 }, { 24851, 10, -4 }, { 2301, 10, -3 }, { -7343, 10, -4 }, { 655, 10, -3 }, { 17231, 10, -4 }, { 9391, 10, -4 }, { 30241, 10, -4 }, { 32022, 10, -4 }, { -35852, 10, -4 }, { -22296, 10, -4 }, { -31153, 10, -4 }, { -16584, 10, -4 }, { 1115, 10, -4 }, { 2055, 10, -4 }, { -37513, 10, -4 }, { -21889, 10, -4 }, { -35963, 10, -4 }, { -45065, 10, -4 }, { -6608, 10, -4 }, { 10144, 10, -4 }, { 17088, 10, -4 }, { 4679, 10, -4 }, { 4659, 10, -4 }, { 23703, 10, -4 }, { 34699, 10, -4 }, { 26865, 10, -4 }, { 28119, 10, -4 }, { -13888, 10, -4 }, { 15634, 10, -4 }, { 1496, 10, -4 }, { 38719, 10, -4 }, { 41971, 10, -4 } }, z { { -5217, 10, -4 }, { 11759, 10, -4 }, { -8555, 10, -4 }, { 11556, 10, -4 }, { -2055, 10, -4 }, { -12497, 10, -4 }, { 11683, 10, -4 }, { -3415, 10, -4 }, { 15118, 10, -4 }, { 2791, 10, -4 }, { -6586, 10, -4 }, { -1966, 10, -4 }, { -12432, 10, -4 }, { 9729, 10, -4 }, { 2509, 10, -4 }, { -6962, 10, -4 }, { 8096, 10, -4 }, { -6231, 10, -4 }, { -2769, 10, -4 }, { -1007, 10, -3 }, { 7858, 10, -4 }, { -6571, 10, -4 }, { 4225, 10, -4 }, { -11876, 10, -4 }, { -22751, 10, -4 }, { 1159, 10, -3 }, { 19888, 10, -4 }, { 5821, 10, -4 }, { -11662, 10, -4 }, { 22577, 10, -4 }, { 19895, 10, -4 }, { 4971, 10, -4 }, { 229, 10, -4 }, { -5873, 10, -4 }, { -22138, 10, -4 }, { -14006, 10, -4 }, { 19601, 10, -4 }, { 871, 10, -3 }, { -10502, 10, -4 }, { -10107, 10, -4 }, { 12057, 10, -4 }, { 1322, 10, -3 }, { -7918, 10, -4 }, { -18598, 10, -4 }, { 13954, 10, -4 }, { -12138, 10, -4 }, { 7354, 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 "0395F9CC00000003" }, { 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 { 813807, 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 { 30447, 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 { "10928967 22 8502382156208172401", "10937287 8 18341047518525831284", "11221954 11 18339372975375794662", "11370993 70 18411416249845454212", "12107183 9 18264470919794212896", "12173636 292 18121780796796859094", "12422481 6 18044349679123114720", "12596602 18 14274324487035257533", "12633257 1 16225769639908732133", "12769317 202 18341325608994933889", "12788726 201 17686623858620280898", "12925494 130 18120659029292971289", "12978246 48 18337393854399097857", "13103583 49 12540968539452207093", "13134695 92 17903634081852389751", "13140716 1 18408887360474857554", "13583140 156 17095788997559410365", "13590594 115 17691979163162849690", "13878862 14 17826780453150063669", "13965767 371 18114451323595282364", "14142880 1 18119799455094314399", "14251764 38 18338236075804388708", "14251764 75 18340499957488672393", "14466204 15 18263355885716726656", "14848178 96 18413671305165280505", "14932701 244 17055526118664236781", "14955137 171 17974564702553173322", "14957384 54 18265325278519554416", "15422964 175 9078839528587923230", "15475509 84 17033591544404957538", "17980427 23 17626093153529569995", "18681886 176 18055064368143456875", "20567600 299 18053377695741688197", "20715895 44 18340480046199356713", "21304303 282 17699535299243176302", "21401589 2 18268712877659522073", "21475661 188 18335421244512141892", "21524375 3 18338796818229282431", "21731228 192 18261391208418945770", "21860390 5 18127978494539091086", "22122407 14 17837508358259451801", "22749437 52 18341053007542034388", "235170 7 14548740616186153353", "23558518 356 18192147312061037310", "23559900 14 18127130762769613663", "238918 7 18043228194231935292", "283562 15 18122055679099510015", "2838139 119 18130781278844016108", "376196 1 18201716301632485862", "394222 165 18411413986313365307", "474 4 18411139134165051299", "5104073 3 18117287956721675697", "5895379 119 17054150255987252585", "59124914 9 18411985732755122320", "633830 44 18343303660535576901", "7808743 9 17977111485221228956", "79837 15 18188773988595458915", "84936 182 18342175527277635497", "9981440 41 18338793536805833442" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 45163, 10, -2 }, { 945, 10, -2 }, { 45, 10, -1 }, { 129, 10, -2 }, { 668, 10, -2 }, { 67, 10, -2 }, { 12, 10, -2 }, { -1146, 10, -2 }, { 119, 10, -2 }, { -316, 10, -2 }, { 35, 10, -2 }, { 11, 10, -2 }, { 2, 10, -1 }, { 46, 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 { 976815, 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 { 2473, 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 { 3, 63, 73, 39, 75, 69, 30, 74, 15, 32, 7, 84, 24, 91, 58, 17, 28, 68, 37, 57, 22, 81, 27, 18, 83, 54, 62, 33, 87, 92, 45, 85, 82, 23, 71, 16, 59, 29, 8, 79, 55, 77, 4, 44, 50, 31, 76, 78, 90, 65, 80, 38, 93, 67, 9, 86, 89, 42, 34, 88, 52, 70, 51, 60, 36, 66, 40, 43, 53, 35, 5, 10, 6, 94, 41, 49, 1, 13, 11, 25, 56, 20, 61, 14, 72, 2, 46, 26, 48, 47, 19, 21, 12, 64 } } } } }, 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 { "22", "1 -0.43", "10 0.37", "11 -0.04", "12 0.06", "15 0.66", "18 -0.18", "19 0.03", "2 -0.57", "20 -0.15", "21 0.16", "22 -0.15", "23 0.16", "3 -0.84", "4 -0.62", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.28", "6 0.37", "8 0.14" } }, { 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 { 6, 10, 0 } }, { 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 { "6", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "5 12 13 14 16 17 rings", "6 4 19 20 21 22 23 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }