PC-Compounds ::= { { id { id cid 53495042 }, 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 }, element { s, o, o, n, n, 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, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 7, 15, 14, 15, 10, 21, 5, 14, 15, 7, 8, 9, 22, 23, 10, 24, 12, 25, 13, 14, 16, 17, 13, 26, 27, 18, 28, 19, 29, 20, 30, 20, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -8104, 10, -4 }, { 16272, 10, -4 }, { -57534, 10, -4 }, { 29754, 10, -4 }, { 16741, 10, -4 }, { -27502, 10, -4 }, { -12648, 10, -4 }, { -35731, 10, -4 }, { -33052, 10, -4 }, { -49507, 10, -4 }, { 3938, 10, -3 }, { -46829, 10, -4 }, { -55057, 10, -4 }, { 28999, 10, -4 }, { 9218, 10, -4 }, { 52729, 10, -4 }, { 3607, 10, -3 }, { 62768, 10, -4 }, { 46108, 10, -4 }, { 59458, 10, -4 }, { -71531, 10, -4 }, { -9072, 10, -4 }, { -7459, 10, -4 }, { -31471, 10, -4 }, { -26765, 10, -4 }, { -51142, 10, -4 }, { -65666, 10, -4 }, { 55537, 10, -4 }, { 25784, 10, -4 }, { 73163, 10, -4 }, { 43536, 10, -4 }, { 67274, 10, -4 }, { -76387, 10, -4 }, { -73744, 10, -4 }, { -75731, 10, -4 } }, y { { -16622, 10, -4 }, { -4604, 10, -4 }, { 853, 10, -4 }, { -22437, 10, -4 }, { -26967, 10, -4 }, { 3081, 10, -4 }, { 1047, 10, -4 }, { 1005, 10, -4 }, { 7035, 10, -4 }, { 2885, 10, -4 }, { 629, 10, -4 }, { 8913, 10, -4 }, { 6839, 10, -4 }, { -9335, 10, -4 }, { -16219, 10, -4 }, { -3286, 10, -4 }, { 14178, 10, -4 }, { 6348, 10, -4 }, { 23813, 10, -4 }, { 19898, 10, -4 }, { 2946, 10, -4 }, { 5738, 10, -4 }, { 6011, 10, -4 }, { -2054, 10, -4 }, { 867, 10, -3 }, { 11988, 10, -4 }, { 8477, 10, -4 }, { -13791, 10, -4 }, { 17609, 10, -4 }, { 3302, 10, -4 }, { 34365, 10, -4 }, { 274, 10, -2 }, { 88, 10, -3 }, { 13372, 10, -4 }, { -4071, 10, -4 } }, z { { 3122, 10, -4 }, { 929, 10, -4 }, { -16414, 10, -4 }, { 152, 10, -4 }, { 1272, 10, -4 }, { 4357, 10, -4 }, { 3175, 10, -4 }, { -6713, 10, -4 }, { 16529, 10, -4 }, { -5614, 10, -4 }, { -1029, 10, -4 }, { 17628, 10, -4 }, { 6556, 10, -4 }, { -13, 10, -4 }, { 1693, 10, -4 }, { -2048, 10, -4 }, { -993, 10, -4 }, { -3031, 10, -4 }, { -1975, 10, -4 }, { -2995, 10, -4 }, { -14587, 10, -4 }, { -6068, 10, -4 }, { 11456, 10, -4 }, { -16239, 10, -4 }, { 25241, 10, -4 }, { 27111, 10, -4 }, { 811, 10, -3 }, { -2096, 10, -4 }, { -214, 10, -4 }, { -3824, 10, -4 }, { -1947, 10, -4 }, { -376, 10, -3 }, { -24181, 10, -4 }, { -12064, 10, -4 }, { -7301, 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 "0330450200000001" }, { 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 { 512842, 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 { 20298, 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 17385444362609127156", "10411042 1 17832987149340143354", "10595046 47 17775006756298618475", "10693767 8 17701550515706342870", "10763959 59 17894349973656126428", "10912923 1 17988644039298705635", "12236239 1 17846500305140136269", "12523318 42 16154004542160806777", "12838862 33 18337940290894148208", "13402501 40 17894343380364628725", "13631057 29 18198338645226439879", "14251732 14 16559028311905939655", "14251757 5 17487888111437442311", "14251764 30 13039184818929056189", "14528608 73 18202001036025312889", "14681490 219 18343300349206352137", "14767858 380 18059850684377253615", "14774955 27 18408887351747558514", "14931854 50 18202571678735224856", "15183329 4 17560806536921550460", "15188451 53 14490764523821032745", "16079462 125 17458058253563947997", "18335252 114 18410853253374918988", "18335252 98 18335987549827246491", "19784866 140 11815905530558206534", "20157964 124 18335417945935281326", "20567600 254 17967531281087834138", "21033648 29 17168148901734695575", "21049683 118 18042945748919163746", "21150785 3 18271801342130443765", "21298829 104 18409732837809770445", "21315763 76 18411419535695863384", "22765269 38 18040710377112505615", "2297311 6 15267060346595002091", "23081809 10 17846499188765345587", "23198884 109 17346885550099384399", "23845131 108 18113899398813049466", "2767999 5 18410853278707022080", "2838139 119 18413393129013291928", "312425 54 12901550182230914108", "335352 9 18411423904632086966", "4325135 7 18202561774629577341", "474 4 18410578392173187834", "5104073 3 18187091649763204434", "5283384 27 18040427819477352877", "543368 44 18202566189850981681", "6327066 14 18263925613276487780", "8863177 126 12031491233787823605" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 41432, 10, -2 }, { 1837, 10, -2 }, { 211, 10, -2 }, { 119, 10, -2 }, { 612, 10, -2 }, { 69, 10, -2 }, { 9, 10, -2 }, { -921, 10, -2 }, { -491, 10, -2 }, { -346, 10, -2 }, { 12, 10, -2 }, { 278, 10, -2 }, { -3, 10, -1 }, { -73, 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 { 882147, 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 { 2329, 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, 24, 71, 39, 88, 50, 94, 17, 10, 7, 37, 92, 59, 4, 65, 20, 90, 56, 87, 23, 13, 80, 30, 48, 77, 22, 34, 85, 32, 58, 35, 2, 5, 63, 69, 16, 31, 55, 79, 83, 89, 52, 62, 25, 68, 44, 11, 28, 40, 54, 60, 42, 73, 75, 9, 29, 72, 33, 53, 8, 47, 91, 86, 46, 76, 51, 27, 21, 14, 78, 74, 3, 67, 61, 43, 45, 6, 26, 18, 15, 93, 82, 41, 57, 64, 49, 36, 84, 19, 70, 38, 95, 66, 12, 81 } } } } }, 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 { "30", "1 -0.29", "10 0.08", "11 0.05", "12 -0.15", "13 -0.15", "14 0.43", "15 0.53", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.34", "5 -0.34", "6 -0.14", "7 0.37", "8 -0.15", "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 { 5, 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 { "4", "1 3 acceptor", "5 2 4 5 14 15 rings", "6 11 16 17 18 19 20 rings", "6 6 8 9 10 12 13 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 } } }