PC-Compounds ::= { { id { id cid 70326254 }, 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 }, element { s, o, n, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 11, 16, 8, 9, 6, 7, 10, 10, 13, 12, 13, 8, 23, 24, 9, 25, 26, 27, 28, 29, 30, 11, 12, 15, 14, 17, 18, 16, 31, 32, 19, 33, 20, 34, 21, 22, 21, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -30325, 10, -4 }, { -40963, 10, -4 }, { -22206, 10, -4 }, { 804, 10, -4 }, { 8416, 10, -4 }, { -19252, 10, -4 }, { -32296, 10, -4 }, { -32262, 10, -4 }, { -44611, 10, -4 }, { -12078, 10, -4 }, { -15053, 10, -4 }, { -4633, 10, -4 }, { 10172, 10, -4 }, { 23839, 10, -4 }, { -9434, 10, -4 }, { -23172, 10, -4 }, { 27406, 10, -4 }, { 33506, 10, -4 }, { 40638, 10, -4 }, { 46737, 10, -4 }, { 50305, 10, -4 }, { 44463, 10, -4 }, { -13746, 10, -4 }, { -13059, 10, -4 }, { -35327, 10, -4 }, { -27937, 10, -4 }, { -3018, 10, -3 }, { -37373, 10, -4 }, { -49814, 10, -4 }, { -51653, 10, -4 }, { -3115, 10, -4 }, { -29352, 10, -4 }, { 20046, 10, -4 }, { 31038, 10, -4 }, { 54262, 10, -4 }, { 60651, 10, -4 }, { 466, 10, -2 }, { 36418, 10, -4 }, { 53337, 10, -4 } }, y { { -21917, 10, -4 }, { 29663, 10, -4 }, { 8933, 10, -4 }, { 3167, 10, -4 }, { -1973, 10, -3 }, { 22388, 10, -4 }, { 8368, 10, -4 }, { 29606, 10, -4 }, { 16342, 10, -4 }, { -7, 10, -2 }, { -14205, 10, -4 }, { -23457, 10, -4 }, { -6478, 10, -4 }, { -2014, 10, -4 }, { -36816, 10, -4 }, { -37391, 10, -4 }, { 10613, 10, -4 }, { -10328, 10, -4 }, { 14929, 10, -4 }, { -6014, 10, -4 }, { 6615, 10, -4 }, { 28425, 10, -4 }, { 27973, 10, -4 }, { 21907, 10, -4 }, { -1712, 10, -4 }, { 12952, 10, -4 }, { 40006, 10, -4 }, { 24922, 10, -4 }, { 11577, 10, -4 }, { 16946, 10, -4 }, { -45587, 10, -4 }, { -46193, 10, -4 }, { 172, 10, -2 }, { -20183, 10, -4 }, { -12477, 10, -4 }, { 985, 10, -3 }, { 2794, 10, -3 }, { 35668, 10, -4 }, { 3225, 10, -3 } }, z { { -2817, 10, -4 }, { 3315, 10, -4 }, { 433, 10, -4 }, { 774, 10, -4 }, { -1121, 10, -4 }, { -468, 10, -3 }, { 11066, 10, -4 }, { -8001, 10, -4 }, { 6912, 10, -4 }, { -91, 10, -4 }, { -1494, 10, -4 }, { -1977, 10, -4 }, { 212, 10, -4 }, { 1175, 10, -4 }, { -3434, 10, -4 }, { -4019, 10, -4 }, { -3557, 10, -4 }, { 6836, 10, -4 }, { -2628, 10, -4 }, { 7763, 10, -4 }, { 3033, 10, -4 }, { -7699, 10, -4 }, { 2989, 10, -4 }, { -13716, 10, -4 }, { 13912, 10, -4 }, { 20041, 10, -4 }, { -10704, 10, -4 }, { -165, 10, -2 }, { -1484, 10, -4 }, { 1527, 10, -3 }, { -4028, 10, -4 }, { -5096, 10, -4 }, { -8122, 10, -4 }, { 10713, 10, -4 }, { 12187, 10, -4 }, { 3802, 10, -4 }, { -18423, 10, -4 }, { -6027, 10, -4 }, { -2542, 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 "043117EE00000001" }, { 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 { 694297, 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 { 35722, 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 { "10411042 1 17763462120568328735", "10493431 412 18341335509347965489", "10616163 171 18339923839618812182", "10670039 82 18046075023864286260", "10871710 139 18120383304384841589", "11045515 52 17828191431115344023", "11582403 64 16881011350036351109", "12107183 9 18264198120429932962", "12173636 292 18412256259448440278", "12390115 104 18200330865209960537", "12553582 1 17835794571017070238", "12788726 201 18192703660201241202", "13004483 165 18052246586187214807", "13140716 1 18194403290730117611", "13583140 156 17023454240396531497", "138480 1 17114382538043907263", "14178342 30 18265028363351829130", "14508225 48 17910661387536305199", "1454969 45 18411422822099751041", "14767858 380 18270942602217018837", "14790565 3 18340493266251229057", "14955137 171 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Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 946484, 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 { 2394, 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, 28, 18, 24, 26, 14, 29, 20, 6, 27, 16, 19, 25, 13, 22, 11, 17, 21, 15, 12, 2, 23, 4, 8, 10, 5, 9, 7, 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 { "27", "1 -0.08", "10 0.41", "11 0.04", "12 0.26", "13 0.62", "15 -0.15", "16 -0.11", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.56", "20 -0.15", "21 -0.15", "22 0.14", "3 -0.84", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.62", "5 -0.57", "6 0.37", "7 0.37", "8 0.28", "9 0.28" } }, { 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 { 32, 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", "3 3 4 10 cation", "3 4 5 13 cation", "5 1 11 12 15 16 rings", "6 14 17 18 19 20 21 rings", "6 2 3 6 7 8 9 rings", "6 4 5 10 11 12 13 rings" } } }, count { heavy-atom 22, 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 } } }