PC-Compounds ::= { { id { id cid 54691662 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 25, 26, 26, 26, 29, 29, 29 }, aid2 { 12, 14, 14, 19, 17, 41, 22, 24, 28, 29, 28, 11, 22, 30, 15, 24, 34, 27, 12, 13, 17, 14, 27, 16, 18, 23, 26, 21, 20, 31, 24, 32, 33, 25, 28, 22, 35, 25, 36, 37, 38, 39, 40, 42, 43, 44 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { -2724, 10, -3 }, { -14799, 10, -4 }, { -39756, 10, -4 }, { -37233, 10, -4 }, { 14755, 10, -4 }, { 38164, 10, -4 }, { 5495, 10, -3 }, { -29475, 10, -4 }, { 10363, 10, -4 }, { -13487, 10, -4 }, { -27303, 10, -4 }, { -30822, 10, -4 }, { -21644, 10, -4 }, { -21022, 10, -4 }, { 18923, 10, -4 }, { 19327, 10, -4 }, { -36649, 10, -4 }, { 2701, 10, -3 }, { -1295, 10, -4 }, { 35499, 10, -4 }, { -38779, 10, -4 }, { -35135, 10, -4 }, { 27816, 10, -4 }, { 8845, 10, -4 }, { 35902, 10, -4 }, { 10774, 10, -4 }, { -17138, 10, -4 }, { 43926, 10, -4 }, { 45525, 10, -4 }, { -26823, 10, -4 }, { 27214, 10, -4 }, { 3671, 10, -4 }, { -5263, 10, -4 }, { 4676, 10, -4 }, { -43202, 10, -4 }, { 28251, 10, -4 }, { 42437, 10, -4 }, { 13134, 10, -4 }, { 166, 10, -4 }, { 12349, 10, -4 }, { -43628, 10, -4 }, { 39665, 10, -4 }, { 47076, 10, -4 }, { 55101, 10, -4 } }, y { { 8372, 10, -4 }, { 34923, 10, -4 }, { -19379, 10, -4 }, { -27704, 10, -4 }, { 26695, 10, -4 }, { 1741, 10, -4 }, { -12294, 10, -4 }, { -746, 10, -3 }, { 9551, 10, -4 }, { 26214, 10, -4 }, { 839, 10, -4 }, { -3453, 10, -4 }, { 13846, 10, -4 }, { 19139, 10, -4 }, { -873, 10, -4 }, { -13048, 10, -4 }, { -16139, 10, -4 }, { 1142, 10, -4 }, { 3055, 10, -3 }, { -9018, 10, -4 }, { -24221, 10, -4 }, { -20041, 10, -4 }, { -23208, 10, -4 }, { 22139, 10, -4 }, { -21193, 10, -4 }, { -15487, 10, -4 }, { 20677, 10, -4 }, { -6926, 10, -4 }, { 4614, 10, -4 }, { -4137, 10, -4 }, { 10427, 10, -4 }, { 39721, 10, -4 }, { 25561, 10, -4 }, { 7472, 10, -4 }, { -34055, 10, -4 }, { -32757, 10, -4 }, { -29225, 10, -4 }, { -8319, 10, -4 }, { -1471, 10, -3 }, { -25509, 10, -4 }, { -28305, 10, -4 }, { 11615, 10, -4 }, { -4551, 10, -4 }, { 9272, 10, -4 } }, z { { 16423, 10, -4 }, { 9325, 10, -4 }, { 20078, 10, -4 }, { -26779, 10, -4 }, { 3496, 10, -4 }, { -21473, 10, -4 }, { -1432, 10, -3 }, { -18898, 10, -4 }, { 18946, 10, -4 }, { -29375, 10, -4 }, { -7992, 10, -4 }, { 4639, 10, -4 }, { -81, 10, -2 }, { 4611, 10, -4 }, { 14651, 10, -4 }, { 21447, 10, -4 }, { 71, 10, -2 }, { 3466, 10, -4 }, { 20709, 10, -4 }, { -925, 10, -4 }, { -342, 10, -3 }, { -17392, 10, -4 }, { 17057, 10, -4 }, { 13255, 10, -4 }, { 5869, 10, -4 }, { 33455, 10, -4 }, { -19852, 10, -4 }, { -1259, 10, -3 }, { -3341, 10, -3 }, { -28116, 10, -4 }, { -2028, 10, -4 }, { 24034, 10, -4 }, { 29591, 10, -4 }, { 27103, 10, -4 }, { -2236, 10, -4 }, { 22226, 10, -4 }, { 2562, 10, -4 }, { 4139, 10, -3 }, { 30844, 10, -4 }, { 37593, 10, -4 }, { 20095, 10, -4 }, { -39422, 10, -4 }, { -3918, 10, -3 }, { -30904, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342874E00000003" }, { 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 { 727514, 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 { 50818, 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 { "107951 10 17054168968986174873", "10928967 22 18273214213750261966", "11582403 64 14707488174198104648", "12156800 1 12529510580366415268", "12363563 72 17771310180994771384", "12539773 59 18117860822884573517", "12553582 1 18341607118621377731", "12596599 1 17703501186092111307", "12633257 1 17059798700880482447", "12788726 201 18266456512775882649", "13135754 10 17558858124928638457", "13383661 66 16324574271626913478", "13947920 24 16734974451526002002", "14114206 34 18334574637938947069", "14251757 5 18056768632519637552", "14932701 244 18341062886584136572", "15664445 248 17678721565678124357", "17809404 112 17840827916088970322", "17980427 23 12759355845068811873", "19319366 153 17825402777215892849", "20429585 67 16661511630193761377", "20764821 26 17913485744776488023", "20775530 9 18339632438687376071", "21133410 230 11294770026232881018", "21285901 2 17394959592165278717", "21315764 21 16374348695170456851", "21591331 117 18269012988678762363", "22907989 373 17677039162631908031", "25265897 201 17319594370044214871", "508180 173 12327568665275577790", "574716 61 17897459298123821486", "57527585 21 16298972864896338068", "7097593 13 13686002224876687114", "86090 222 17756144849378935843" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 56022, 10, -2 }, { 922, 10, -2 }, { 383, 10, -2 }, { 347, 10, -2 }, { 647, 10, -2 }, { 159, 10, -2 }, { -122, 10, -2 }, { -671, 10, -2 }, { -537, 10, -2 }, { -309, 10, -2 }, { 46, 10, -2 }, { 146, 10, -2 }, { -24, 10, -2 }, { -147, 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 { 1185693, 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 { 3138, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 34, 89, 1, 40, 31, 99, 83, 58, 29, 20, 103, 11, 66, 38, 76, 107, 16, 41, 48, 22, 77, 43, 50, 96, 17, 46, 105, 21, 2, 67, 25, 64, 97, 42, 32, 106, 53, 75, 95, 94, 90, 24, 44, 81, 92, 4, 9, 8, 70, 37, 49, 39, 62, 55, 69, 87, 86, 36, 60, 98, 35, 57, 65, 6, 30, 63, 102, 7, 72, 56, 74, 80, 78, 12, 5, 101, 13, 51, 82, 88, 52, 26, 47, 15, 23, 79, 61, 28, 71, 18, 10, 93, 45, 108, 85, 14, 54, 19, 33, 68, 27, 104, 100, 84, 91, 73, 59 } } } } }, 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 { "36", "1 -0.08", "10 -0.56", "11 0.06", "12 -0.01", "13 0.02", "14 0.1", "15 0.12", "16 -0.14", "17 0.12", "18 -0.15", "19 0.29", "2 -0.29", "20 0.09", "21 -0.14", "22 0.62", "23 -0.15", "24 0.57", "25 -0.15", "26 0.14", "27 0.54", "28 0.63", "29 0.28", "3 -0.53", "30 0.37", "31 0.15", "34 0.37", "35 0.15", "36 0.15", "37 0.15", "4 -0.57", "41 0.45", "5 -0.57", "6 -0.43", "7 -0.57", "8 -0.49", "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 { 7, 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 { "10", "1 10 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 11 12 13 14 rings", "6 15 16 18 20 23 25 rings", "6 8 11 12 17 21 22 rings" } } }, count { heavy-atom 29, 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 81 } } }