PC-Compounds ::= { { id { id cid 71259430 }, 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 { s, f, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 6, 12, 17, 7, 8, 11, 9, 10, 12, 12, 16, 16, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 13, 29, 30, 14, 15, 17, 31, 18, 32, 20, 19, 19, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 46248, 10, -4 }, { -58047, 10, -4 }, { -7415, 10, -4 }, { 20506, 10, -4 }, { 38949, 10, -4 }, { 5864, 10, -3 }, { 2463, 10, -4 }, { -2591, 10, -4 }, { 15873, 10, -4 }, { 10642, 10, -4 }, { -20325, 10, -4 }, { 34053, 10, -4 }, { -31634, 10, -4 }, { -3976, 10, -3 }, { -33988, 10, -4 }, { 52738, 10, -4 }, { -50239, 10, -4 }, { -44469, 10, -4 }, { -52594, 10, -4 }, { 6095, 10, -3 }, { 3911, 10, -4 }, { -1071, 10, -4 }, { -9822, 10, -4 }, { -1231, 10, -4 }, { 2279, 10, -3 }, { 14852, 10, -4 }, { 9078, 10, -4 }, { 14239, 10, -4 }, { -20203, 10, -4 }, { -22592, 10, -4 }, { -38041, 10, -4 }, { -27779, 10, -4 }, { -46312, 10, -4 }, { -60756, 10, -4 }, { 67697, 10, -4 }, { 6697, 10, -3 }, { 54684, 10, -4 } }, y { { 12689, 10, -4 }, { -16693, 10, -4 }, { 1001, 10, -3 }, { 3992, 10, -4 }, { -11477, 10, -4 }, { 1579, 10, -4 }, { 20685, 10, -4 }, { -2454, 10, -4 }, { 17042, 10, -4 }, { -6868, 10, -4 }, { 13836, 10, -4 }, { 633, 10, -4 }, { 577, 10, -3 }, { -1882, 10, -4 }, { 5954, 10, -4 }, { -10333, 10, -4 }, { -9352, 10, -4 }, { -1513, 10, -4 }, { -9168, 10, -4 }, { -22451, 10, -4 }, { 22669, 10, -4 }, { 29993, 10, -4 }, { -10562, 10, -4 }, { -1222, 10, -4 }, { 25175, 10, -4 }, { 16717, 10, -4 }, { -9796, 10, -4 }, { -15701, 10, -4 }, { 13268, 10, -4 }, { 24323, 10, -4 }, { -2129, 10, -4 }, { 11912, 10, -4 }, { -136, 10, -3 }, { -1498, 10, -3 }, { -23731, 10, -4 }, { -21842, 10, -4 }, { -31399, 10, -4 } }, z { { -1256, 10, -4 }, { -12108, 10, -4 }, { -1192, 10, -4 }, { -1578, 10, -4 }, { 935, 10, -4 }, { 503, 10, -4 }, { -3183, 10, -4 }, { -7271, 10, -4 }, { 3236, 10, -4 }, { -978, 10, -4 }, { -6896, 10, -4 }, { -572, 10, -4 }, { -1087, 10, -4 }, { -9452, 10, -4 }, { 12662, 10, -4 }, { 1473, 10, -4 }, { -4071, 10, -4 }, { 18043, 10, -4 }, { 9678, 10, -4 }, { 3111, 10, -4 }, { -1389, 10, -3 }, { 1421, 10, -4 }, { -5806, 10, -4 }, { -18102, 10, -4 }, { 828, 10, -4 }, { 1416, 10, -3 }, { 9483, 10, -4 }, { -6397, 10, -4 }, { -17864, 10, -4 }, { -4508, 10, -4 }, { -20178, 10, -4 }, { 19302, 10, -4 }, { 28745, 10, -4 }, { 13864, 10, -4 }, { -5413, 10, -4 }, { 12233, 10, -4 }, { 3812, 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 "043F552600000004" }, { 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 { 416736, 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 { 30674, 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 13973958818116848370", "10803635 8 15574712517255980651", "10912923 1 17988929993467324440", "11315181 36 17917711323075959057", "117890 112 9151168758096068246", "11796584 16 16950562203106430897", "12236239 1 18060702814162430769", "12403259 118 15913332403418367113", "12507557 5 14692572122183246611", "12596602 18 17489869345195403578", "13103583 49 17846508019196981393", "13288520 33 18410292502091305709", "13533116 47 18410013235107489402", "13544653 18 18334017180985395149", "13685833 64 18113905987476549075", "13862211 1 18410853248610667414", "13955234 65 18196090169353633520", "14123256 34 18338524045473693214", "1420 363 18040439888519797770", "14251764 18 18131349735330301450", "14528608 73 12396305876284808454", "14848160 23 17530966894896967450", "14849402 71 17345466162899875696", "15081414 286 10807938180391823322", "15188451 53 17417802981356405479", "15348495 7 14548726335751872334", "15501527 16 11383829368154221755", "15716309 27 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"2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 809132, 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 { 2238, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 4, 69, 172, 127, 79, 169, 88, 125, 91, 68, 98, 7, 165, 116, 101, 81, 168, 66, 83, 12, 156, 93, 131, 170, 54, 107, 15, 77, 141, 177, 176, 72, 175, 160, 147, 56, 13, 137, 138, 78, 157, 6, 132, 94, 128, 163, 18, 145, 174, 150, 103, 130, 10, 87, 166, 121, 30, 164, 32, 154, 134, 14, 37, 110, 46, 104, 142, 124, 152, 41, 8, 129, 95, 21, 63, 35, 80, 118, 136, 117, 108, 120, 70, 159, 45, 25, 89, 31, 109, 161, 111, 29, 49, 2, 90, 119, 149, 178, 126, 74, 44, 105, 151, 171, 27, 97, 92, 146, 73, 26, 102, 60, 62, 82, 143, 115, 65, 43, 1, 11, 34, 40, 114, 36, 75, 47, 113, 55, 48, 67, 135, 42, 9, 112, 84, 23, 148, 50, 58, 38, 99, 51, 33, 5, 158, 140, 57, 19, 24, 20, 61, 106, 155, 162, 39, 133, 71, 153, 64, 123, 173, 96, 100, 22, 59, 3, 85, 52, 53, 139, 144, 122, 167, 86, 28, 76, 17, 16 } } } } }, 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 { "24", "1 0.18", "10 0.37", "11 0.41", "12 0.46", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.34", "17 0.19", "18 -0.15", "19 -0.15", "2 -0.19", "20 0.18", "3 -0.81", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 -0.82", "5 -0.57", "6 -0.51", "7 0.27", "8 0.27", "9 0.37" } }, { 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 { 42, 10, -1 } }, { 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 3 cation", "3 4 5 12 cation", "3 5 6 16 cation", "5 1 5 6 12 16 rings", "6 13 14 15 17 18 19 rings", "6 3 4 7 8 9 10 rings" } } }, count { heavy-atom 20, 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 } } }