PC-Compounds ::= { { id { id cid 71168294 }, 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, 48 }, element { o, o, o, n, n, 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, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 25 }, aid2 { 6, 6, 24, 9, 10, 11, 13, 14, 18, 19, 21, 25, 47, 24, 25, 12, 15, 16, 13, 26, 27, 14, 28, 29, 17, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 19, 20, 42, 43, 44, 22, 21, 45, 23, 23, 46, 24, 48 }, order { single, double, double, 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, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { 2609, 10, -4 }, { 221, 10, -4 }, { -52492, 10, -4 }, { 29652, 10, -4 }, { 53101, 10, -4 }, { -2308, 10, -4 }, { -37546, 10, -4 }, { -56356, 10, -4 }, { 15313, 10, -4 }, { 32238, 10, -4 }, { 35471, 10, -4 }, { 8695, 10, -4 }, { 47272, 10, -4 }, { 50505, 10, -4 }, { 1364, 10, -3 }, { 10118, 10, -4 }, { -609, 10, -3 }, { 67443, 10, -4 }, { -11055, 10, -4 }, { -14785, 10, -4 }, { -2851, 10, -3 }, { -24741, 10, -4 }, { -33436, 10, -4 }, { -48156, 10, -4 }, { -50803, 10, -4 }, { 29077, 10, -4 }, { 27631, 10, -4 }, { 31011, 10, -4 }, { 34479, 10, -4 }, { 13744, 10, -4 }, { 9479, 10, -4 }, { 48742, 10, -4 }, { 52239, 10, -4 }, { 55681, 10, -4 }, { 54345, 10, -4 }, { 21387, 10, -4 }, { 4193, 10, -4 }, { 13959, 10, -4 }, { 16681, 10, -4 }, { 288, 10, -4 }, { 8843, 10, -4 }, { 69306, 10, -4 }, { 71662, 10, -4 }, { 72917, 10, -4 }, { -11239, 10, -4 }, { -28548, 10, -4 }, { -34099, 10, -4 }, { -57054, 10, -4 } }, y { { 26902, 10, -4 }, { 2947, 10, -3 }, { 16471, 10, -4 }, { -10379, 10, -4 }, { 4668, 10, -4 }, { 23416, 10, -4 }, { -20307, 10, -4 }, { -6029, 10, -4 }, { -13193, 10, -4 }, { 3017, 10, -4 }, { -11688, 10, -4 }, { -3162, 10, -4 }, { 5979, 10, -4 }, { -872, 10, -3 }, { -27758, 10, -4 }, { -11593, 10, -4 }, { -675, 10, -4 }, { 7465, 10, -4 }, { 12202, 10, -4 }, { -11589, 10, -4 }, { -9659, 10, -4 }, { 14258, 10, -4 }, { 3326, 10, -4 }, { 5137, 10, -4 }, { -17559, 10, -4 }, { 3812, 10, -4 }, { 11324, 10, -4 }, { -4908, 10, -4 }, { -21875, 10, -4 }, { 6402, 10, -4 }, { -7162, 10, -4 }, { 16202, 10, -4 }, { -785, 10, -4 }, { -16409, 10, -4 }, { -9359, 10, -4 }, { -34224, 10, -4 }, { -32067, 10, -4 }, { -28975, 10, -4 }, { -16551, 10, -4 }, { -163, 10, -2 }, { -1147, 10, -4 }, { 17632, 10, -4 }, { 6919, 10, -4 }, { 457, 10, -4 }, { -21599, 10, -4 }, { 24315, 10, -4 }, { -29709, 10, -4 }, { -26621, 10, -4 } }, z { { 9521, 10, -4 }, { -12149, 10, -4 }, { 3245, 10, -4 }, { 4255, 10, -4 }, { -3464, 10, -4 }, { -1469, 10, -4 }, { -2758, 10, -4 }, { 1008, 10, -4 }, { 399, 10, -3 }, { 9673, 10, -4 }, { -9159, 10, -4 }, { -5824, 10, -4 }, { 9946, 10, -4 }, { -8898, 10, -4 }, { -552, 10, -4 }, { 18342, 10, -4 }, { -3907, 10, -4 }, { -3186, 10, -4 }, { -1835, 10, -4 }, { -424, 10, -3 }, { -2497, 10, -4 }, { -81, 10, -4 }, { -415, 10, -4 }, { 1423, 10, -4 }, { -968, 10, -4 }, { 20124, 10, -4 }, { 4297, 10, -4 }, { -16526, 10, -4 }, { -13047, 10, -4 }, { -6742, 10, -4 }, { -16059, 10, -4 }, { 13646, 10, -4 }, { 17039, 10, -4 }, { -2998, 10, -4 }, { -19154, 10, -4 }, { 3782, 10, -4 }, { 291, 10, -3 }, { -11433, 10, -4 }, { 25609, 10, -4 }, { 19553, 10, -4 }, { 21388, 10, -4 }, { 449, 10, -4 }, { -13283, 10, -4 }, { 3221, 10, -4 }, { -6356, 10, -4 }, { 1531, 10, -4 }, { -4246, 10, -4 }, { -1348, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DF12600000003" }, { 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 { 919875, 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 { 61037, 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 { "10090160 65 17458062659958066858", "10498660 4 18336541621370545308", "10906281 52 18188226345762496603", "1100329 8 18191586565103637078", "11578080 2 13612867028250792641", "12011746 2 18343295960054879645", "12166972 35 17458344131219747476", "12236239 1 18040435473351589166", "12516196 113 18343020008263628309", "12553582 1 18336253592474460671", "12730499 353 18060142055217590318", "12788726 201 18116711820512228385", "13140716 1 18123188167775763499", "13402501 40 18342737446929275704", "14341114 328 18187359913573005570", "14347332 77 18191303776457965950", "14787075 74 18187082879560745784", "14790565 3 18410859901193385444", "14955137 171 18272093841655375545", "15183329 4 10447932771436068866", "15196674 1 18411980239075180278", "15788980 27 12901547952905380554", "15927050 60 17549261884005376356", "1601671 61 18413106152014371107", "17349148 13 17240486871079587178", "1813 80 17822004328550867157", "19489759 90 8502658103814427095", "19784866 170 18411981342966197399", "20642791 178 18188503470312298925", "21033648 29 17346303896070175075", "21267235 1 18339084886576930183", "221357 26 18060142003751445964", "2297311 6 18271816704743197350", "23352939 185 18060144253876511696", "23402539 116 18411133658541022862", "23557571 272 18343589525232672878", "23559900 14 18340197592475868081", "23622692 118 18057315301122380495", "335352 9 18411697700149016293", "34797466 226 17561090240922860980", "34934 24 18335979771071254375", "3680242 22 18260264123227496712", "4325135 7 18259984885591247302", "5104073 3 18339641139996011795", "5486654 2 18335422387232126302", "59755656 215 18342181042596191270", "59755656 520 17603302670358044730", "6328613 192 18343024346397576985", "6442390 28 18342170085987010130" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47198, 10, -2 }, { 1293, 10, -2 }, { 255, 10, -2 }, { 103, 10, -2 }, { 415, 10, -2 }, { 74, 10, -2 }, { 24, 10, -2 }, { -18, 10, -2 }, { -72, 10, -2 }, { -96, 10, -2 }, { -16, 10, -2 }, { 82, 10, -2 }, { -1, 10, -2 }, { 3, 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 { 1007736, 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 { 2624, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 3, 4, 14, 16, 7, 13, 2, 11, 15, 6, 17, 1, 8, 10, 12, 5, 9 } } } } }, 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 -0.52", "10 0.27", "11 0.27", "12 0.14", "13 0.27", "14 0.27", "17 -0.14", "18 0.27", "19 0.13", "2 -0.52", "20 -0.15", "21 0.1", "22 -0.15", "23 0.09", "24 0.69", "25 0.44", "3 -0.57", "4 -0.81", "45 0.15", "46 0.15", "47 0.4", "48 0.06", "5 -0.81", "6 0.91", "7 -0.55", "8 -0.66", "9 0.27" } }, { 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 { "12", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 cation", "1 7 donor", "1 8 donor", "3 9 15 16 hydrophobe", "6 17 19 20 21 22 23 rings", "6 4 5 10 11 13 14 rings", "6 7 8 21 23 24 25 rings" } } }, count { heavy-atom 25, 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 13 } } }