PC-Compounds ::= { { id { id cid 70480657 }, 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 }, element { p, o, o, o, o, o, o, o, o, o, n, n, 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, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 19, 19, 20, 20, 20, 21, 21 }, aid2 { 5, 7, 8, 9, 15, 16, 13, 20, 14, 29, 17, 18, 36, 37, 22, 16, 18, 19, 18, 22, 34, 14, 16, 23, 15, 24, 17, 25, 26, 27, 28, 21, 30, 31, 32, 33, 22, 35 }, order { single, single, single, double, 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, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 16, below 23, parity any, type tetrahedral }, tetrahedral { center 14, above 4, top 13, bottom 15, below 24, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 17, bottom 14, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 13, bottom 11, below 26, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 40003, 10, -4 }, { 3959, 10, -4 }, { -3332, 10, -4 }, { 6767, 10, -4 }, { 29543, 10, -4 }, { -36353, 10, -4 }, { 32009, 10, -4 }, { 51428, 10, -4 }, { 4499, 10, -3 }, { -43002, 10, -4 }, { -1763, 10, -3 }, { -39644, 10, -4 }, { -4826, 10, -4 }, { 868, 10, -3 }, { 14839, 10, -4 }, { -8368, 10, -4 }, { 2436, 10, -3 }, { -3151, 10, -3 }, { -13009, 10, -4 }, { -2534, 10, -4 }, { -20886, 10, -4 }, { -35483, 10, -4 }, { -12544, 10, -4 }, { 15154, 10, -4 }, { 19928, 10, -4 }, { -1232, 10, -3 }, { 19156, 10, -4 }, { 32594, 10, -4 }, { 15562, 10, -4 }, { -2316, 10, -4 }, { -2069, 10, -4 }, { 6458, 10, -4 }, { -11454, 10, -4 }, { -49636, 10, -4 }, { -16909, 10, -4 }, { 35924, 10, -4 }, { 59346, 10, -4 } }, y { { 15526, 10, -4 }, { -5556, 10, -4 }, { -12041, 10, -4 }, { -3649, 10, -3 }, { 4901, 10, -4 }, { -13083, 10, -4 }, { 21283, 10, -4 }, { 6192, 10, -4 }, { 25958, 10, -4 }, { 29949, 10, -4 }, { -629, 10, -4 }, { 8348, 10, -4 }, { -19934, 10, -4 }, { -25391, 10, -4 }, { -13927, 10, -4 }, { -11152, 10, -4 }, { -5277, 10, -4 }, { -2597, 10, -4 }, { 11546, 10, -4 }, { -20141, 10, -4 }, { 21884, 10, -4 }, { 2063, 10, -3 }, { -27581, 10, -4 }, { -28701, 10, -4 }, { -17481, 10, -4 }, { -17349, 10, -4 }, { -559, 10, -4 }, { -11359, 10, -4 }, { -39517, 10, -4 }, { 12513, 10, -4 }, { -13506, 10, -4 }, { -26346, 10, -4 }, { -26406, 10, -4 }, { 7142, 10, -4 }, { 31192, 10, -4 }, { 2869, 10, -3 }, { 10447, 10, -4 } }, z { { -1369, 10, -4 }, { -1186, 10, -3 }, { 16507, 10, -4 }, { -8145, 10, -4 }, { -7681, 10, -4 }, { -1052, 10, -3 }, { 11455, 10, -4 }, { 5253, 10, -4 }, { -10936, 10, -4 }, { 459, 10, -3 }, { -4164, 10, -4 }, { -2992, 10, -4 }, { 476, 10, -3 }, { 6, 10, -2 }, { -7434, 10, -4 }, { -7145, 10, -4 }, { 705, 10, -4 }, { -6215, 10, -4 }, { 75, 10, -3 }, { 2815, 10, -3 }, { 3782, 10, -4 }, { 1909, 10, -4 }, { 6245, 10, -4 }, { 8751, 10, -4 }, { -1647, 10, -3 }, { -15293, 10, -4 }, { 9087, 10, -4 }, { 4575, 10, -4 }, { -10984, 10, -4 }, { 2274, 10, -4 }, { 36833, 10, -4 }, { 28192, 10, -4 }, { 29139, 10, -4 }, { -4398, 10, -4 }, { 7635, 10, -4 }, { 16556, 10, -4 }, { 9179, 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 "0433731100000001" }, { 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 { 24101, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 66015, 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 { "12173636 292 18269827786998307070", "122479 349 18335706069906143748", "12403260 363 18339631326422702382", "12633257 1 17531231882259237056", "12788726 201 17829603212778079514", "13583140 156 17172646857965215921", "13590594 115 17474967423712294602", "13764800 53 18117565239356591474", "14178342 30 17749686107824031979", "14251757 17 16988553641292627528", "14251764 38 18409169930699870676", "14787075 74 18044371854118378243", "15295992 7 18042985189287447962", "16945 1 18410581660633068871", "17980427 23 17909235049924026186", "21524375 3 18334850624042548398", "23419403 2 17759005516319513819", "23558518 356 18260278459622939747", "23559900 14 17771621257007580999", "34934 24 18340763737769212077", "4340502 62 17677063330877099937", "474 4 18334014964776820252", "5104073 3 18191878816801984705", "633830 44 18335984168637685423", "7364860 26 18053383201799811590", "84936 182 18271243811766490184", "9981440 41 18410575119439867482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39381, 10, -2 }, { 799, 10, -2 }, { 364, 10, -2 }, { 145, 10, -2 }, { 343, 10, -2 }, { 32, 10, -2 }, { -105, 10, -2 }, { -857, 10, -2 }, { 8, 10, -1 }, { 2, 10, -1 }, { -33, 10, -2 }, { 1, 10, -1 }, { 94, 10, -2 }, { -54, 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 { 805154, 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 { 2295, 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, 34, 53, 28, 22, 89, 63, 26, 59, 54, 39, 55, 32, 77, 48, 64, 29, 56, 67, 11, 88, 61, 7, 82, 30, 41, 78, 38, 10, 43, 21, 76, 72, 62, 44, 69, 45, 46, 35, 15, 60, 23, 24, 33, 20, 81, 13, 68, 50, 19, 6, 42, 5, 57, 71, 58, 75, 12, 66, 47, 86, 79, 3, 87, 83, 37, 18, 49, 4, 52, 90, 65, 85, 27, 84, 74, 80, 25, 36, 40, 73, 8, 31, 17, 70, 9, 16, 51, 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 { "28", "1 1.51", "10 -0.57", "11 -0.47", "12 -0.49", "13 0.28", "14 0.28", "15 0.28", "16 0.58", "17 0.28", "18 0.69", "19 -0.04", "2 -0.56", "20 0.28", "21 -0.14", "22 0.62", "29 0.4", "3 -0.56", "30 0.15", "34 0.37", "35 0.15", "36 0.5", "37 0.5", "4 -0.68", "5 -0.55", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { "13", "1 10 acceptor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 9 anion", "5 2 13 14 15 16 rings", "6 11 12 18 19 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }