PC-Compounds ::= { { id { id cid 70910326 }, 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 { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 18, 20, 20, 20, 21, 21, 21 }, aid2 { 12, 20, 18, 33, 19, 21, 19, 6, 10, 11, 9, 13, 9, 14, 16, 10, 12, 18, 22, 23, 15, 24, 15, 17, 25, 19, 26, 27, 28, 17, 29, 30, 31, 32, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -50683, 10, -4 }, { -33647, 10, -4 }, { 5234, 10, -3 }, { 40036, 10, -4 }, { -11486, 10, -4 }, { 2149, 10, -4 }, { 2549, 10, -3 }, { -27182, 10, -4 }, { 12345, 10, -4 }, { -14033, 10, -4 }, { -22086, 10, -4 }, { -37782, 10, -4 }, { 5097, 10, -4 }, { 36397, 10, -4 }, { -35234, 10, -4 }, { 28438, 10, -4 }, { 18241, 10, -4 }, { -2973, 10, -3 }, { 42886, 10, -4 }, { -60892, 10, -4 }, { 59336, 10, -4 }, { 10352, 10, -4 }, { -6, 10, -1 }, { -20574, 10, -4 }, { -2453, 10, -4 }, { 44195, 10, -4 }, { 3243, 10, -3 }, { -42948, 10, -4 }, { 38642, 10, -4 }, { 20554, 10, -4 }, { -37652, 10, -4 }, { -20791, 10, -4 }, { -35296, 10, -4 }, { -60417, 10, -4 }, { -60789, 10, -4 }, { -70501, 10, -4 }, { 66539, 10, -4 }, { 64771, 10, -4 }, { 5234, 10, -3 } }, y { { 6212, 10, -4 }, { 31318, 10, -4 }, { 16772, 10, -4 }, { 7939, 10, -4 }, { -7428, 10, -4 }, { -12243, 10, -4 }, { -8561, 10, -4 }, { 10773, 10, -4 }, { -3913, 10, -4 }, { 6135, 10, -4 }, { -16349, 10, -4 }, { 1851, 10, -4 }, { -25225, 10, -4 }, { 337, 10, -4 }, { -11711, 10, -4 }, { -21542, 10, -4 }, { -29873, 10, -4 }, { 25323, 10, -4 }, { 8587, 10, -4 }, { -3597, 10, -4 }, { 25193, 10, -4 }, { 6147, 10, -4 }, { 13283, 10, -4 }, { -26937, 10, -4 }, { -31965, 10, -4 }, { -5676, 10, -4 }, { 7193, 10, -4 }, { -19205, 10, -4 }, { -25273, 10, -4 }, { -39954, 10, -4 }, { 2681, 10, -3 }, { 30482, 10, -4 }, { 40727, 10, -4 }, { -8206, 10, -4 }, { -11012, 10, -4 }, { 1618, 10, -4 }, { 31171, 10, -4 }, { 19121, 10, -4 }, { 31944, 10, -4 } }, z { { 1404, 10, -4 }, { -7469, 10, -4 }, { -4845, 10, -4 }, { 12552, 10, -4 }, { 152, 10, -4 }, { -294, 10, -4 }, { -5334, 10, -4 }, { 262, 10, -3 }, { -4899, 10, -4 }, { 2191, 10, -4 }, { -1462, 10, -4 }, { 1009, 10, -4 }, { 3877, 10, -4 }, { -10271, 10, -4 }, { -1031, 10, -4 }, { -1162, 10, -4 }, { 3441, 10, -4 }, { 4813, 10, -4 }, { 67, 10, -3 }, { -335, 10, -4 }, { 4373, 10, -4 }, { -8505, 10, -4 }, { 3783, 10, -4 }, { -3384, 10, -4 }, { 7829, 10, -4 }, { -15102, 10, -4 }, { -1786, 10, -3 }, { -2429, 10, -4 }, { -1418, 10, -4 }, { 6758, 10, -4 }, { 12233, 10, -4 }, { 8485, 10, -4 }, { -565, 10, -3 }, { -1026, 10, -3 }, { 7728, 10, -4 }, { 28, 10, -3 }, { -1275, 10, -4 }, { 11675, 10, -4 }, { 9394, 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 "043A017600000001" }, { 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 { 682989, 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 { "10498660 4 18340772550646652736", "10670039 82 18261692397675542564", "12173636 292 18410855421948678015", "12596602 18 17168143507034447016", "12633257 1 15864356891267920124", "12769317 202 18272643550615409976", "12788726 201 17029679946507678858", "13140716 1 17902520615854425587", "13402501 40 18200311155842968368", "13955234 65 18263085418341081546", "13965767 371 17967807203225855492", "14178342 30 18040726882614406058", "14251764 75 18127703629655147249", "14739800 52 18340474643504395656", "14787075 74 18272649090600598905", "14790565 3 17621889691135239129", "14848178 96 18340485565400942168", "15196674 1 18338801096412062165", "15961568 22 18408888455644552484", "17492 89 18194122907049847683", "18681886 176 18198900302094200122", "21267235 1 18266189335518823487", "21307412 95 8502114940633031304", "21315764 268 18408317783450488068", "21652331 79 18411702071592279837", "21709351 56 18196086638578844670", "22950370 63 9439414544711672826", "23559900 14 17983573001071303490", "245318 6 17316778864938221516", "2838139 119 18201994465495775708", "34797466 226 17703800222957519277", "34934 24 18342174492359562519", "3545911 37 18409173203079958502", "4340502 62 17385447618168178699", "46194498 28 17917161498231819982", "465052 167 8502657021413934480", "474 4 18040446494242952070", "5104073 3 18189905223194022699", "67856867 119 18335978654016170002", "7808743 9 18267019651871167800", "84936 182 18341332189390999898", "9709674 26 18194972838075247143", "9981440 41 18334296513190202594" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 40869, 10, -2 }, { 1229, 10, -2 }, { 32, 10, -1 }, { 81, 10, -2 }, { 181, 10, -2 }, { 54, 10, -2 }, { 0, 10, 0 }, { 841, 10, -2 }, { 2, 10, -1 }, { 142, 10, -2 }, { 25, 10, -2 }, { 46, 10, -2 }, { 11, 10, -2 }, { 32, 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 { 870206, 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 { 2292, 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, 49, 50, 33, 41, 44, 47, 3, 37, 48, 46, 32, 8, 35, 7, 53, 31, 11, 13, 36, 20, 22, 29, 54, 16, 28, 40, 45, 10, 42, 4, 38, 43, 24, 19, 17, 39, 27, 51, 23, 30, 26, 52, 34, 15, 18, 12, 5, 25, 9, 21, 6, 14, 2 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 0.2", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.42", "19 0.66", "2 -0.68", "20 0.28", "21 0.28", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "28 0.15", "29 0.15", "3 -0.43", "30 0.15", "33 0.4", "4 -0.57", "7 -0.14", "8 -0.14", "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 { 6, 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 acceptor", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "6 5 8 10 11 12 15 rings", "6 6 7 9 13 16 17 rings" } } }, count { heavy-atom 21, 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 } } }