PC-Compounds ::= { { id { id cid 25093352 }, 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 }, element { f, f, f, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22 }, aid2 { 24, 24, 24, 15, 16, 23, 24, 13, 14, 15, 10, 16, 34, 16, 18, 38, 11, 12, 25, 13, 26, 27, 14, 28, 29, 30, 31, 32, 33, 17, 35, 36, 37, 19, 20, 21, 39, 22, 40, 23, 41, 23, 42 }, order { single, single, single, 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, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -77181, 10, -4 }, { -60817, 10, -4 }, { -69407, 10, -4 }, { 76095, 10, -4 }, { 5043, 10, -4 }, { -56762, 10, -4 }, { 54893, 10, -4 }, { 19788, 10, -4 }, { -2305, 10, -4 }, { 31595, 10, -4 }, { 38351, 10, -4 }, { 41435, 10, -4 }, { 45627, 10, -4 }, { 4873, 10, -3 }, { 68504, 10, -4 }, { 7141, 10, -4 }, { 74009, 10, -4 }, { -16148, 10, -4 }, { -24122, 10, -4 }, { -21825, 10, -4 }, { -37771, 10, -4 }, { -35474, 10, -4 }, { -43448, 10, -4 }, { -6595, 10, -3 }, { 28318, 10, -4 }, { 31042, 10, -4 }, { 45676, 10, -4 }, { 48896, 10, -4 }, { 36261, 10, -4 }, { 50735, 10, -4 }, { 38486, 10, -4 }, { 41792, 10, -4 }, { 56254, 10, -4 }, { 20804, 10, -4 }, { 68944, 10, -4 }, { 72897, 10, -4 }, { 84673, 10, -4 }, { 1099, 10, -4 }, { -1982, 10, -3 }, { -16317, 10, -4 }, { -43852, 10, -4 }, { -39853, 10, -4 } }, y { { 4406, 10, -4 }, { -1952, 10, -4 }, { -15941, 10, -4 }, { -11475, 10, -4 }, { 19463, 10, -4 }, { 1612, 10, -4 }, { -4831, 10, -4 }, { 2192, 10, -4 }, { -2822, 10, -4 }, { 10395, 10, -4 }, { 1273, 10, -3 }, { 4317, 10, -4 }, { 272, 10, -4 }, { -7887, 10, -4 }, { -7176, 10, -4 }, { 7449, 10, -4 }, { -4149, 10, -4 }, { -1695, 10, -4 }, { -13131, 10, -4 }, { 10854, 10, -4 }, { -1202, 10, -3 }, { 11966, 10, -4 }, { 529, 10, -4 }, { -3107, 10, -4 }, { 20114, 10, -4 }, { 16011, 10, -4 }, { 20833, 10, -4 }, { 11937, 10, -4 }, { 1572, 10, -4 }, { 2666, 10, -4 }, { -775, 10, -3 }, { -16224, 10, -4 }, { -11276, 10, -4 }, { -7902, 10, -4 }, { -10225, 10, -4 }, { 6491, 10, -4 }, { -6595, 10, -4 }, { -12284, 10, -4 }, { -2297, 10, -3 }, { 20151, 10, -4 }, { -21016, 10, -4 }, { 21762, 10, -4 } }, z { { -685, 10, -4 }, { -137, 10, -2 }, { 1097, 10, -4 }, { -5443, 10, -4 }, { -135, 10, -3 }, { 8525, 10, -4 }, { 1352, 10, -4 }, { -5676, 10, -4 }, { -2041, 10, -4 }, { -711, 10, -3 }, { 645, 10, -3 }, { -17184, 10, -4 }, { 11524, 10, -4 }, { -11568, 10, -4 }, { 3281, 10, -4 }, { -2847, 10, -4 }, { 1699, 10, -3 }, { 629, 10, -4 }, { 1065, 10, -4 }, { 2841, 10, -4 }, { 3711, 10, -4 }, { 5487, 10, -4 }, { 5921, 10, -4 }, { -1268, 10, -4 }, { -11002, 10, -4 }, { 13935, 10, -4 }, { 5349, 10, -4 }, { -1979, 10, -3 }, { -26452, 10, -4 }, { 20867, 10, -4 }, { 13731, 10, -4 }, { -9999, 10, -4 }, { -18762, 10, -4 }, { -6044, 10, -4 }, { 24535, 10, -4 }, { 19237, 10, -4 }, { 17251, 10, -4 }, { -3553, 10, -4 }, { -622, 10, -4 }, { 267, 10, -3 }, { 4094, 10, -4 }, { 7204, 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 "017EE4E800000001" }, { 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 { 587535, 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 { 35574, 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 { "10 15 16558746828402519922", "10162869 55 15625925556801317321", "10299344 5 16153426138471883626", "106641 1 15123504830921981535", "11315181 36 18335708256060510281", "11638347 137 16486979475290803326", "11724838 91 14045734933188994996", "12166972 35 18410577305183147065", "12236239 1 17894916260698623485", "12516196 113 16917071053228539800", "12592606 108 18113054956354465971", "12916748 109 10087649190650206132", "13073987 5 15769507425696950642", "13177829 20 15554443015786418798", "13533116 47 15625956304677424798", "13668630 136 16805046215947803530", "13685833 64 18409730660302769712", "13862211 1 18410578400831635509", "13914758 101 17967811609698738101", "14123256 10 9223229646215598146", "14251752 14 17385721387440329317", "14251764 18 17917992793536292688", "14251764 46 17418093213354551475", "14461889 52 14117514372148942348", "14933364 13 13551191091183725271", "15183329 4 15502088644417284069", "15188451 53 18410572869061600912", "16120349 18 18114746040589468444", "17857418 61 18333450941408564010", "18006028 8 18410855456171187940", "19489759 90 18273217487020899145", "20157964 124 14692574312832689124", "21130935 74 17131562643282589927", "21150785 3 12757153480312170874", "21267235 1 18335145292789488409", "220451 1 11818990807673401553", "22224240 67 16630522934273075606", "23198884 109 14490190505742326149", "23402539 116 18202285806165294069", "23559900 14 18265614462862555425", "28498 318 17822007588383233895", "29717793 49 17312825974648831414", "3004659 81 17676206888116731428", "3383291 50 18341054103207490931", "34797466 226 11458427925391029490", "351380 3 17676204663613608434", "4340502 62 15554449591734907292", "445580 37 11963380830791054607", "5104073 3 18269568297616280633", "559249 180 18260265222639033593", "59682541 35 16056872563755167826", "59755656 215 18113335284479865474", "59755656 520 17023182764906000907", "6138700 20 18407761439451712323", "6438161 24 15791722002492179696" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 43954, 10, -2 }, { 2277, 10, -2 }, { 135, 10, -2 }, { 118, 10, -2 }, { 296, 10, -2 }, { 13, 10, -2 }, { 8, 10, -2 }, { -728, 10, -2 }, { -214, 10, -2 }, { 21, 10, -2 }, { -2, 10, -2 }, { -172, 10, -2 }, { 0, 10, 0 }, { -26, 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 { 914482, 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 { 2487, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 47, 88, 65, 69, 90, 79, 16, 30, 89, 77, 61, 9, 73, 12, 29, 37, 86, 21, 49, 14, 71, 41, 57, 53, 84, 52, 82, 11, 51, 24, 35, 10, 36, 34, 15, 76, 83, 28, 26, 46, 38, 67, 81, 43, 42, 19, 74, 50, 48, 94, 64, 66, 6, 60, 23, 32, 40, 95, 7, 93, 63, 13, 91, 80, 72, 25, 68, 20, 59, 92, 31, 4, 75, 5, 55, 17, 56, 27, 78, 85, 3, 18, 45, 62, 22, 54, 87, 39, 70, 2, 58, 8, 33, 44 } } } } }, 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 -0.34", "10 0.3", "13 0.3", "14 0.3", "15 0.57", "16 0.69", "17 0.06", "18 0.12", "19 -0.15", "2 -0.34", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 1.3", "3 -0.34", "34 0.37", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "5 -0.57", "6 -0.36", "7 -0.66", "8 -0.73", "9 -0.55" } }, { 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 { 82, 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 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "1 9 donor", "6 18 19 20 21 22 23 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 24, 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 } } }