PC-Compounds ::= { { id { id cid 5100 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 20, 20, 21, 21 }, aid2 { 18, 35, 19, 36, 22, 5, 6, 7, 8, 10, 9, 11, 12, 13, 14, 23, 15, 24, 16, 25, 17, 26, 20, 27, 21, 28, 18, 29, 19, 30, 18, 31, 19, 32, 22, 33, 22, 34 }, order { single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { -49319, 10, -4 }, { 49416, 10, -4 }, { -108, 10, -4 }, { 6, 10, -4 }, { -13075, 10, -4 }, { 13109, 10, -4 }, { -23, 10, -4 }, { -18931, 10, -4 }, { 18973, 10, -4 }, { -18928, 10, -4 }, { 18972, 10, -4 }, { 12527, 10, -4 }, { -12604, 10, -4 }, { -31205, 10, -4 }, { 31269, 10, -4 }, { -31204, 10, -4 }, { 31268, 10, -4 }, { -37342, 10, -4 }, { 37419, 10, -4 }, { 12673, 10, -4 }, { -12808, 10, -4 }, { -83, 10, -4 }, { -14246, 10, -4 }, { 14278, 10, -4 }, { -14241, 10, -4 }, { 14277, 10, -4 }, { 22181, 10, -4 }, { -22239, 10, -4 }, { -35938, 10, -4 }, { 35956, 10, -4 }, { -35881, 10, -4 }, { 36009, 10, -4 }, { 2196, 10, -3 }, { -22119, 10, -4 }, { -52095, 10, -4 }, { 52192, 10, -4 } }, y { { -26799, 10, -4 }, { -26637, 10, -4 }, { 53924, 10, -4 }, { -175, 10, -4 }, { -7239, 10, -4 }, { -7196, 10, -4 }, { 13257, 10, -4 }, { -10398, 10, -4 }, { -10347, 10, -4 }, { -10399, 10, -4 }, { -10325, 10, -4 }, { 2061, 10, -3 }, { 20557, 10, -4 }, { -17026, 10, -4 }, { -16933, 10, -4 }, { -17025, 10, -4 }, { -16912, 10, -4 }, { -20337, 10, -4 }, { -20215, 10, -4 }, { 34004, 10, -4 }, { 33949, 10, -4 }, { 4166, 10, -3 }, { -7866, 10, -4 }, { -7839, 10, -4 }, { -7866, 10, -4 }, { -78, 10, -2 }, { 15695, 10, -4 }, { 15603, 10, -4 }, { -19579, 10, -4 }, { -1945, 10, -3 }, { -19547, 10, -4 }, { -1944, 10, -3 }, { 3959, 10, -3 }, { 39497, 10, -4 }, { -28295, 10, -4 }, { -28131, 10, -4 } }, z { { 5, 10, -4 }, { 9, 10, -4 }, { 8, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { -9, 10, -4 }, { -5, 10, -4 }, { 12082, 10, -4 }, { -12083, 10, -4 }, { -12078, 10, -4 }, { 12076, 10, -4 }, { -13, 10, -4 }, { -2, 10, -4 }, { 1208, 10, -3 }, { -12077, 10, -4 }, { -1208, 10, -3 }, { 12084, 10, -4 }, { -1, 10, -4 }, { 7, 10, -4 }, { -9, 10, -4 }, { 3, 10, -4 }, { 4, 10, -4 }, { 21551, 10, -4 }, { -21554, 10, -4 }, { -21546, 10, -4 }, { 21542, 10, -4 }, { -23, 10, -4 }, { -4, 10, -4 }, { 21522, 10, -4 }, { -21553, 10, -4 }, { -21559, 10, -4 }, { 21529, 10, -4 }, { -15, 10, -4 }, { 5, 10, -4 }, { -9196, 10, -4 }, { -9193, 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 "000013EC00000001" }, { 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 { 808856, 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 { "10411042 1 18410856559640432679", "1100329 8 18337108939443434665", "11101153 10 18408329887448478452", "11833330 49 18337950069721830177", "12363563 72 18409729564532883775", "12532896 13 17403735549869021804", "12553582 1 18338530689060398630", "12707595 3 18334853961016483187", "12730499 353 17686623850573691363", "12788726 201 18118423759863084194", "13134695 92 18337390551368196455", "13140716 1 18411419466649105217", "13149001 5 18046596007085265541", "13681431 1 18340198721292611753", "138480 1 14880032922778348516", "13911987 19 17755325674893573356", "13955234 65 17977953706711442171", "14178342 30 18047179753539540906", "14844126 61 18194110824947972922", "15042514 8 18194689155073045195", "15906896 17 17903645085605489979", "16087824 20 18122344576460281101", "17539 30 18196644103705573782", "1813 80 18272381879252905198", "20101258 96 18339089198470550226", "20832881 197 18260268555977241555", "20905425 154 18413395324137453036", "21304303 282 17398354591407445772", "21524375 3 17114375940900164152", "2255824 54 17981330310771768853", "23419403 2 17753855537294051868", "23557571 272 18055912100751593206", "23598288 3 17829639195823648282", "3091708 16 9137491923861819345", "4409770 3 17978231560640000477", "474 4 17692818507283852929", "59755656 520 17473256579398387230", "6138700 20 18122915493382604636", "633830 44 17479192198495381053", "6442390 28 17405438697433314697", "7364860 26 18122908895584324247", "77188 2 18410574010937131197", "81228 2 18196363728335520785", "8272917 22 17979359986573214527", "9841814 1 18261664995436008083" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43514, 10, -2 }, { 656, 10, -2 }, { 565, 10, -2 }, { 116, 10, -2 }, { 5, 10, -2 }, { 1013, 10, -2 }, { 0, 10, 0 }, { -102, 10, -1 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -75, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 96566, 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 { 2335, 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 } } } } }, 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 { "35", "1 -0.53", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.08", "19 0.08", "2 -0.53", "20 -0.14", "21 -0.14", "22 0.54", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.45", "36 0.45", "4 -0.06", "5 0.03", "6 0.03", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 1 donor", "1 2 donor", "1 3 acceptor", "6 5 8 10 14 16 18 rings", "6 6 9 11 15 17 19 rings", "6 7 12 13 20 21 22 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 3 } } }