PC-Compounds ::= { { id { id cid 20108953 }, 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 { f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 13, 14, 16, 7, 13, 14, 14, 16, 35, 8, 9, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 12, 31, 32, 33, 34, 15, 16, 17, 18, 36, 19, 20, 21, 37, 22, 38, 23, 23, 39, 40 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 16, right 17, rtop 18, rbottom 36, parity same, 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 }, conformers { { x { { -45114, 10, -4 }, { -5083, 10, -4 }, { 34427, 10, -4 }, { -5283, 10, -4 }, { 14998, 10, -4 }, { 14376, 10, -4 }, { 22477, 10, -4 }, { 31626, 10, -4 }, { 30429, 10, -4 }, { 40037, 10, -4 }, { 38855, 10, -4 }, { 4794, 10, -3 }, { 93, 10, -3 }, { 22142, 10, -4 }, { -6322, 10, -4 }, { 604, 10, -4 }, { -19708, 10, -4 }, { -2818, 10, -3 }, { -32718, 10, -4 }, { -31685, 10, -4 }, { -40759, 10, -4 }, { -39725, 10, -4 }, { -44263, 10, -4 }, { 15651, 10, -4 }, { 38475, 10, -4 }, { 25564, 10, -4 }, { 23521, 10, -4 }, { 37201, 10, -4 }, { 46916, 10, -4 }, { 33482, 10, -4 }, { 32237, 10, -4 }, { 44906, 10, -4 }, { 53317, 10, -4 }, { 55499, 10, -4 }, { 19514, 10, -4 }, { -25375, 10, -4 }, { -30074, 10, -4 }, { -28227, 10, -4 }, { -42453, 10, -4 }, { -50522, 10, -4 } }, y { { 20556, 10, -4 }, { 7768, 10, -4 }, { -16806, 10, -4 }, { -39657, 10, -4 }, { -3981, 10, -4 }, { -27722, 10, -4 }, { 8346, 10, -4 }, { 8558, 10, -4 }, { 10412, 10, -4 }, { 21285, 10, -4 }, { 23129, 10, -4 }, { 23335, 10, -4 }, { -2917, 10, -4 }, { -16136, 10, -4 }, { -15888, 10, -4 }, { -28897, 10, -4 }, { -15848, 10, -4 }, { -3909, 10, -4 }, { 2797, 10, -4 }, { 705, 10, -4 }, { 14117, 10, -4 }, { 12024, 10, -4 }, { 1873, 10, -3 }, { 16878, 10, -4 }, { 3, 10, -3 }, { 7869, 10, -4 }, { 11048, 10, -4 }, { 2136, 10, -4 }, { 20824, 10, -4 }, { 29922, 10, -4 }, { 31877, 10, -4 }, { 23959, 10, -4 }, { 32873, 10, -4 }, { 1544, 10, -3 }, { -36432, 10, -4 }, { -25126, 10, -4 }, { -679, 10, -4 }, { -4416, 10, -4 }, { 15618, 10, -4 }, { 27543, 10, -4 } }, z { { -1863, 10, -3 }, { 1672, 10, -4 }, { -2524, 10, -4 }, { -1723, 10, -4 }, { -87, 10, -4 }, { -2032, 10, -4 }, { 497, 10, -4 }, { 12769, 10, -4 }, { -12417, 10, -4 }, { 1329, 10, -3 }, { -11862, 10, -4 }, { 398, 10, -4 }, { 673, 10, -4 }, { -1589, 10, -4 }, { 123, 10, -4 }, { -127, 10, -3 }, { 904, 10, -4 }, { 2306, 10, -4 }, { -9055, 10, -4 }, { 14994, 10, -4 }, { -7724, 10, -4 }, { 16323, 10, -4 }, { 4966, 10, -4 }, { 1456, 10, -4 }, { 13063, 10, -4 }, { 2189, 10, -3 }, { -20921, 10, -4 }, { -14681, 10, -4 }, { 21807, 10, -4 }, { 14959, 10, -4 }, { -11638, 10, -4 }, { -20961, 10, -4 }, { 844, 10, -4 }, { -536, 10, -4 }, { -3061, 10, -4 }, { 544, 10, -4 }, { -19012, 10, -4 }, { 2394, 10, -3 }, { 26202, 10, -4 }, { 5998, 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 "0132D69900000001" }, { 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 { 570608, 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 { 35522, 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 { "10498660 4 18342176695482684449", "10670039 82 18119543265107144092", "10928967 22 9295291676654939497", "11370993 144 14491288913136472792", "11543360 7 15195284256776103689", "12173636 292 18341051925268051495", "12390115 104 18270135624120309425", "12403259 118 17822005470933117764", "12403259 415 18335427833424483993", "12422481 6 18041262319555753880", "12788726 201 17975682110993160827", "13134695 92 17761211012449775343", "13140716 1 18410578357502648531", "13878862 14 18049154476576221501", "13965767 371 18188477073696563360", "14178342 30 18193272129704218898", "14468879 13 18186519878548109249", "14848178 96 18413669106215774208", "14950920 106 15936964257925929528", "15342168 16 18411146809915486297", "1741750 31 18341335607905281962", "18186145 218 18341905068802205759", "18222031 100 10881400958552883825", "19784866 34 18343024384809241257", "204376 136 18410857676632064505", "21033648 29 17749672866524611901", "22122407 14 17769399140499233097", "22149856 69 18263382339143145657", "22907989 373 17835237127084349415", "23559900 14 18202004296749912070", "283562 15 17907573984318151674", "350125 39 18338243648417586304", "469060 322 18119822558425091083", "474 4 18340767044513968419", "495365 180 18339068294574602561", "5048184 11 18339366360920475728", "5104073 3 18408045108481647659", "6034566 193 18190754213221332733", "633830 44 17916600747248522557", "7808743 9 18120945159618013636", "84936 182 18202281359940245720", "9862522 239 18041830817942179909", "9981440 41 18409442622331435179" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43849, 10, -2 }, { 969, 10, -2 }, { 356, 10, -2 }, { 131, 10, -2 }, { 19, 10, -2 }, { 29, 10, -1 }, { 3, 10, -2 }, { -974, 10, -2 }, { -8, 10, -2 }, { -85, 10, -2 }, { -39, 10, -2 }, { 52, 10, -2 }, { -92, 10, -2 }, { 43, 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 { 94684, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2383, 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 { 1, 4, 2, 3 } } } } }, 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 { "24", "1 -0.19", "13 0.62", "14 0.69", "15 0.03", "16 0.62", "17 -0.18", "18 0.03", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "3 -0.57", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "5 -0.42", "6 -0.49", "7 0.3" } }, { 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 { 36, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 18 19 20 21 22 23 rings", "6 5 6 13 14 15 16 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }