PC-Compounds ::= { { id { id cid 71165129 }, 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, 49 }, element { f, o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 22, 18, 26, 21, 27, 10, 11, 12, 12, 16, 14, 16, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 13, 14, 15, 17, 18, 38, 19, 20, 39, 20, 21, 22, 40, 23, 24, 25, 41, 25, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, double, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { -27575, 10, -4 }, { 47078, 10, -4 }, { -28048, 10, -4 }, { 14746, 10, -4 }, { -6201, 10, -4 }, { -7956, 10, -4 }, { 29395, 10, -4 }, { 31449, 10, -4 }, { 25225, 10, -4 }, { 18995, 10, -4 }, { 12806, 10, -4 }, { 7177, 10, -4 }, { 13679, 10, -4 }, { 5437, 10, -4 }, { 27671, 10, -4 }, { -13046, 10, -4 }, { 11583, 10, -4 }, { 33546, 10, -4 }, { -27391, 10, -4 }, { 25489, 10, -4 }, { -34462, 10, -4 }, { -34219, 10, -4 }, { -48362, 10, -4 }, { -48119, 10, -4 }, { -55189, 10, -4 }, { 52381, 10, -4 }, { -26087, 10, -4 }, { 21693, 10, -4 }, { 38652, 10, -4 }, { 33979, 10, -4 }, { 39959, 10, -4 }, { 33495, 10, -4 }, { 23295, 10, -4 }, { 21273, 10, -4 }, { 10812, 10, -4 }, { 405, 10, -3 }, { 10874, 10, -4 }, { 34151, 10, -4 }, { 5489, 10, -4 }, { 29324, 10, -4 }, { -5394, 10, -3 }, { -53433, 10, -4 }, { -6601, 10, -3 }, { 63285, 10, -4 }, { 49987, 10, -4 }, { 4924, 10, -3 }, { -20548, 10, -4 }, { -20264, 10, -4 }, { -35722, 10, -4 } }, y { { 16513, 10, -4 }, { 2063, 10, -3 }, { -11311, 10, -4 }, { -18211, 10, -4 }, { -782, 10, -3 }, { 16102, 10, -4 }, { -42929, 10, -4 }, { -3138, 10, -3 }, { -37618, 10, -4 }, { -22593, 10, -4 }, { -28767, 10, -4 }, { -6462, 10, -4 }, { 5757, 10, -4 }, { 171, 10, -2 }, { 6919, 10, -4 }, { 3699, 10, -4 }, { 2951, 10, -3 }, { 19444, 10, -4 }, { 271, 10, -3 }, { 3075, 10, -3 }, { -4765, 10, -4 }, { 9308, 10, -4 }, { -5644, 10, -4 }, { 8429, 10, -4 }, { 951, 10, -4 }, { 33794, 10, -4 }, { -4115, 10, -4 }, { -49715, 10, -4 }, { -48716, 10, -4 }, { -35278, 10, -4 }, { -25312, 10, -4 }, { -31814, 10, -4 }, { -45972, 10, -4 }, { -13978, 10, -4 }, { -28122, 10, -4 }, { -34805, 10, -4 }, { -24356, 10, -4 }, { -1792, 10, -4 }, { 38507, 10, -4 }, { 4083, 10, -3 }, { -11455, 10, -4 }, { 13561, 10, -4 }, { 265, 10, -4 }, { 32865, 10, -4 }, { 40117, 10, -4 }, { 3832, 10, -3 }, { -10526, 10, -4 }, { 4988, 10, -4 }, { -1589, 10, -4 } }, z { { 2133, 10, -3 }, { -2896, 10, -4 }, { -17561, 10, -4 }, { 2275, 10, -4 }, { 2132, 10, -4 }, { -171, 10, -4 }, { 4976, 10, -4 }, { 14705, 10, -4 }, { -8682, 10, -4 }, { 15647, 10, -4 }, { -7733, 10, -4 }, { 1442, 10, -4 }, { -4, 10, -3 }, { -826, 10, -4 }, { -734, 10, -4 }, { 1274, 10, -4 }, { -2314, 10, -4 }, { -2219, 10, -4 }, { 1955, 10, -4 }, { -3011, 10, -4 }, { -7464, 10, -4 }, { 12175, 10, -4 }, { -6662, 10, -4 }, { 12976, 10, -4 }, { 3558, 10, -4 }, { -4423, 10, -4 }, { -29711, 10, -4 }, { 8835, 10, -4 }, { 4057, 10, -4 }, { 24628, 10, -4 }, { 11367, 10, -4 }, { -12966, 10, -4 }, { -15503, 10, -4 }, { 22044, 10, -4 }, { 20426, 10, -4 }, { -5049, 10, -4 }, { -17589, 10, -4 }, { -189, 10, -4 }, { -2957, 10, -4 }, { -417, 10, -3 }, { -13957, 10, -4 }, { 20936, 10, -4 }, { 4185, 10, -4 }, { -478, 10, -3 }, { 4195, 10, -4 }, { -13889, 10, -4 }, { -36623, 10, -4 }, { -2798, 10, -3 }, { -3425, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DE4C900000001" }, { 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 { 1077965, 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 { 40773, 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 { "10305334 12 16972747234400339544", "10369192 42 17823426065947425092", "10411042 1 17976541611553647098", "11049842 53 16412691951169665077", "11488393 25 18188476996238939318", "11578080 2 17386847205700790837", "12107183 9 17908996405099592177", "12160290 23 17252847859866229586", "12236239 1 18130231561579670085", "12553582 1 18122906425852171774", "12788726 201 16889772112119525298", "13009979 54 17843971346976626339", "13140716 1 18192996139015772976", "133893 2 18334848390474912210", "13540713 5 18130229259956760321", "13631057 29 18053100911570748071", "13911987 19 18043247049127860876", "14739800 52 17561071493206271400", "14790565 3 18265339589061070740", "15842332 3 18059842974847939991", "15927050 60 18266464390073191182", "17492 89 18340773655022934243", "17818456 19 17557711265829402121", "1813 80 18124033425286310434", "19319366 153 18199752612562415441", "20028762 73 17837784678373170431", "20101258 96 17833271918017900994", "20505436 4 18059306456123043669", "20511986 3 18131625712137729673", "20693207 138 17531252699744466739", "20739085 24 18269834216364219970", "21033650 10 17341576077591577656", "21421861 104 18340215072170018656", "21781055 127 16126987196672662819", "21796203 349 17834713446265537162", "22182313 1 17385996231245952637", "23366157 5 18261402108934984910", "23419403 2 17677598775248054086", "23566358 27 18341618079119480039", "23569917 315 18267028430769172022", "23929065 36 16829519442428908296", "25147074 1 18202557376672834311", "474 4 18337676437440038441", "59755656 520 18266741475207931004", "633830 44 18269561700726186556", "6669772 16 18338521945498131294", "7970288 3 18047752603393131795", "9841814 1 18115304445597033154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 52169, 10, -2 }, { 976, 10, -2 }, { 48, 10, -1 }, { 158, 10, -2 }, { 691, 10, -2 }, { 28, 10, -1 }, { -56, 10, -2 }, { -333, 10, -2 }, { 57, 10, -2 }, { -1, 10, 1 }, { 11, 10, -2 }, { 162, 10, -2 }, { 58, 10, -2 }, { -207, 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 { 1143219, 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 { 2835, 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 { 1, 8, 13, 9, 5, 11, 14, 3, 2, 6, 12, 4, 10, 7 } } } } }, 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 { "28", "1 -0.19", "10 0.37", "11 0.37", "12 0.41", "14 0.31", "15 -0.15", "16 0.62", "17 -0.15", "18 0.08", "2 -0.36", "20 -0.15", "21 0.08", "22 0.19", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.28", "27 0.28", "3 -0.36", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.62", "6 -0.62" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "3 4 5 12 cation", "3 5 6 16 cation", "6 13 14 15 17 18 20 rings", "6 19 21 22 23 24 25 rings", "6 4 7 8 9 10 11 rings", "6 5 6 12 13 14 16 rings" } } }, count { heavy-atom 27, 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 } } }