PC-Compounds ::= { { id { id cid 70577170 }, 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 { s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 3, 4, 8, 10, 12, 33, 16, 19, 9, 16, 26, 18, 30, 10, 11, 13, 12, 15, 14, 17, 27, 16, 19, 17, 28, 29, 20, 21, 22, 23, 31, 24, 32, 34, 35, 36, 25, 37, 25, 38, 39 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, 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 }, conformers { { x { { 18133, 10, -4 }, { -31818, 10, -4 }, { 9427, 10, -4 }, { 30104, 10, -4 }, { -26596, 10, -4 }, { -46287, 10, -4 }, { -9715, 10, -4 }, { 22356, 10, -4 }, { -4389, 10, -4 }, { 8383, 10, -4 }, { -11904, 10, -4 }, { -25328, 10, -4 }, { 13794, 10, -4 }, { -30302, 10, -4 }, { -63, 10, -2 }, { -22168, 10, -4 }, { 6462, 10, -4 }, { 28242, 10, -4 }, { -43703, 10, -4 }, { 40267, 10, -4 }, { 21931, 10, -4 }, { -53884, 10, -4 }, { 45981, 10, -4 }, { 27644, 10, -4 }, { 39669, 10, -4 }, { -4187, 10, -4 }, { 23681, 10, -4 }, { -11714, 10, -4 }, { 10667, 10, -4 }, { 159, 10, -2 }, { 45535, 10, -4 }, { 12548, 10, -4 }, { -40528, 10, -4 }, { -63252, 10, -4 }, { -50586, 10, -4 }, { -55502, 10, -4 }, { 55375, 10, -4 }, { 22727, 10, -4 }, { 44122, 10, -4 } }, y { { -21117, 10, -4 }, { 14528, 10, -4 }, { -31616, 10, -4 }, { -2482, 10, -3 }, { -10509, 10, -4 }, { 18371, 10, -4 }, { -10435, 10, -4 }, { -10778, 10, -4 }, { -6307, 10, -4 }, { -10644, 10, -4 }, { 205, 10, -3 }, { 6321, 10, -4 }, { -6613, 10, -4 }, { 2246, 10, -4 }, { 6013, 10, -4 }, { -673, 10, -3 }, { 1703, 10, -4 }, { 1985, 10, -4 }, { 6451, 10, -4 }, { 2616, 10, -4 }, { 13732, 10, -4 }, { -4291, 10, -4 }, { 14994, 10, -4 }, { 2611, 10, -3 }, { 26741, 10, -4 }, { -16493, 10, -4 }, { -9711, 10, -4 }, { 12502, 10, -4 }, { 4868, 10, -4 }, { -10736, 10, -4 }, { -6369, 10, -4 }, { 13361, 10, -4 }, { 1685, 10, -3 }, { -1629, 10, -4 }, { -13929, 10, -4 }, { -52, 10, -2 }, { 15486, 10, -4 }, { 35257, 10, -4 }, { 36378, 10, -4 } }, z { { 1064, 10, -4 }, { -1828, 10, -3 }, { 6157, 10, -4 }, { -634, 10, -3 }, { 22305, 10, -4 }, { 8503, 10, -4 }, { 6909, 10, -4 }, { 14163, 10, -4 }, { -5375, 10, -4 }, { -9072, 10, -4 }, { -13701, 10, -4 }, { -9298, 10, -4 }, { -21252, 10, -4 }, { 2571, 10, -4 }, { -25941, 10, -4 }, { 11462, 10, -4 }, { -29678, 10, -4 }, { 1112, 10, -3 }, { 7079, 10, -4 }, { 4078, 10, -4 }, { 15209, 10, -4 }, { 9715, 10, -4 }, { 1126, 10, -4 }, { 12258, 10, -4 }, { 5217, 10, -4 }, { 12881, 10, -4 }, { -24495, 10, -4 }, { -32781, 10, -4 }, { -3918, 10, -3 }, { 22168, 10, -4 }, { 1024, 10, -4 }, { 20683, 10, -4 }, { -14654, 10, -4 }, { 4742, 10, -4 }, { 5736, 10, -4 }, { 20484, 10, -4 }, { -4302, 10, -4 }, { 15437, 10, -4 }, { 2929, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434EC1200000001" }, { 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 { 663062, 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 { 50791, 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 { "10165383 225 18261399983548548764", "11578080 2 18339100236578880953", "11640471 11 17273105064607025912", "12035759 4 15339126740483089513", "12173636 292 17768237269913445016", "12633257 1 18187629302617130256", "12788726 201 17052990683753178302", "12824470 246 12252167559593948388", "128993 33 18046602754826929468", "13544653 18 12468900019138725448", "13583140 156 18268702827900090991", "13782708 43 18113899321456022322", "14178342 30 17749400307625811931", "14251764 38 17914336780072959585", "17349148 13 17458626778559317471", "1813 80 17057259743996632414", "21033648 29 17895741937917667049", "21475661 188 18272657856645141984", "21756936 100 17984695890823107544", "21781051 124 15482389841797470407", "22907989 373 15838450335248412852", "23557571 272 17458345217007819661", "23559900 14 17895771594798461767", "2637199 183 17846499287676174172", "298252 57 16630252510410773366", "3060560 45 15769773542070960536", "339767 52 15213012778273189513", "445580 8 17275101713077323736", "463206 1 10447662295792450092", "474 4 17561370586133236117", "513202 73 16836860340428219462", "6442390 28 18263363740964348682", "7288768 16 17831564741595820488", "8272917 22 18272373044494160162", "9999458 23 18411704287906427718" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47903, 10, -2 }, { 877, 10, -2 }, { 256, 10, -2 }, { 234, 10, -2 }, { 503, 10, -2 }, { 19, 10, -2 }, { 132, 10, -2 }, { 588, 10, -2 }, { -253, 10, -2 }, { -298, 10, -2 }, { -55, 10, -2 }, { 93, 10, -2 }, { -77, 10, -2 }, { 2, 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 { 1034694, 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 { 2621, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 9, 27, 3, 28, 10, 17, 7, 19, 13, 20, 15, 21, 11, 23, 12, 8, 4, 26, 25, 18, 14, 16, 24, 6, 22, 5, 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 { "36", "1 1.45", "10 -0.01", "11 0.03", "12 0.05", "13 -0.15", "14 0.03", "15 -0.15", "16 0.62", "17 -0.15", "18 0.2", "19 0.49", "2 -0.53", "20 -0.15", "21 -0.15", "22 0.06", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.42", "31 0.15", "32 0.15", "33 0.45", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.55", "8 -0.76", "9 0.12" } }, { 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 { 4, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 18 20 21 23 24 25 rings", "6 7 9 11 12 14 16 rings", "6 9 10 11 13 15 17 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 29 } } }