PC-Compounds ::= { { id { id cid 55367738 }, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, element { o, o, o, o, n, n, n, n, n, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 11, 16, 18, 28, 20, 29, 14, 10, 14, 36, 7, 8, 12, 15, 9, 15, 11, 30, 31, 32, 33, 14, 34, 35, 15, 17, 19, 22, 24, 18, 37, 20, 23, 38, 23, 22, 25, 27, 39, 40, 26, 41, 26, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { -30427, 10, -4 }, { 30805, 10, -4 }, { 52043, 10, -4 }, { -45446, 10, -4 }, { -37029, 10, -4 }, { -18233, 10, -4 }, { -9168, 10, -4 }, { -13802, 10, -4 }, { -944, 10, -4 }, { -42669, 10, -4 }, { -33254, 10, -4 }, { -31928, 10, -4 }, { 14484, 10, -4 }, { -38917, 10, -4 }, { 151, 10, -3 }, { -18155, 10, -4 }, { 16426, 10, -4 }, { 29028, 10, -4 }, { 25143, 10, -4 }, { 39689, 10, -4 }, { 506, 10, -4 }, { -11994, 10, -4 }, { 37745, 10, -4 }, { -11818, 10, -4 }, { 6843, 10, -4 }, { 681, 10, -4 }, { 7085, 10, -4 }, { 194, 10, -2 }, { 62394, 10, -4 }, { -44753, 10, -4 }, { -52137, 10, -4 }, { -24148, 10, -4 }, { -37929, 10, -4 }, { -37414, 10, -4 }, { -31967, 10, -4 }, { -31295, 10, -4 }, { 7906, 10, -4 }, { 23923, 10, -4 }, { -16991, 10, -4 }, { 45552, 10, -4 }, { -16388, 10, -4 }, { 16574, 10, -4 }, { 5595, 10, -4 }, { 17987, 10, -4 }, { 4066, 10, -4 }, { 4395, 10, -4 }, { 22632, 10, -4 }, { 15758, 10, -4 }, { 11536, 10, -4 }, { 64469, 10, -4 }, { 6026, 10, -3 }, { 71514, 10, -4 } }, y { { -17116, 10, -4 }, { -9182, 10, -4 }, { -1972, 10, -4 }, { 8503, 10, -4 }, { 5462, 10, -4 }, { 25372, 10, -4 }, { 17523, 10, -4 }, { 32674, 10, -4 }, { 29545, 10, -4 }, { -7627, 10, -4 }, { -18656, 10, -4 }, { 25938, 10, -4 }, { 14697, 10, -4 }, { 1248, 10, -3 }, { 2048, 10, -3 }, { -21432, 10, -4 }, { 5457, 10, -4 }, { -168, 10, -4 }, { 18313, 10, -4 }, { 3447, 10, -4 }, { -19582, 10, -4 }, { -15205, 10, -4 }, { 12687, 10, -4 }, { -32037, 10, -4 }, { -30185, 10, -4 }, { -36415, 10, -4 }, { -12923, 10, -4 }, { -12334, 10, -4 }, { 2257, 10, -4 }, { -846, 10, -3 }, { -834, 10, -3 }, { -17882, 10, -4 }, { -28421, 10, -4 }, { 32867, 10, -4 }, { 30125, 10, -4 }, { 9509, 10, -4 }, { 2868, 10, -4 }, { 2548, 10, -3 }, { -6939, 10, -4 }, { 15957, 10, -4 }, { -37337, 10, -4 }, { -33697, 10, -4 }, { -44708, 10, -4 }, { -13037, 10, -4 }, { -2421, 10, -4 }, { -18037, 10, -4 }, { -19645, 10, -4 }, { -3586, 10, -4 }, { -17143, 10, -4 }, { 12962, 10, -4 }, { -595, 10, -4 }, { -3045, 10, -4 } }, z { { 899, 10, -4 }, { -22162, 10, -4 }, { -5751, 10, -4 }, { 6391, 10, -4 }, { -15044, 10, -4 }, { 825, 10, -4 }, { -5167, 10, -4 }, { 11154, 10, -4 }, { 12171, 10, -4 }, { -17429, 10, -4 }, { -12949, 10, -4 }, { -3578, 10, -4 }, { 195, 10, -4 }, { -3223, 10, -4 }, { 229, 10, -3 }, { 5213, 10, -4 }, { -10071, 10, -4 }, { -12103, 10, -4 }, { 8433, 10, -4 }, { -3864, 10, -4 }, { 20446, 10, -4 }, { 16068, 10, -4 }, { 6404, 10, -4 }, { -1262, 10, -4 }, { 13969, 10, -4 }, { 3115, 10, -4 }, { 32053, 10, -4 }, { -30125, 10, -4 }, { 3104, 10, -4 }, { -2814, 10, -3 }, { -11966, 10, -4 }, { -19038, 10, -4 }, { -14636, 10, -4 }, { 2896, 10, -4 }, { -137, 10, -2 }, { -22388, 10, -4 }, { -16259, 10, -4 }, { 16518, 10, -4 }, { 21062, 10, -4 }, { 13184, 10, -4 }, { -9566, 10, -4 }, { 17299, 10, -4 }, { -1889, 10, -4 }, { 30994, 10, -4 }, { 32824, 10, -4 }, { 41348, 10, -4 }, { -3761, 10, -3 }, { -35619, 10, -4 }, { -24207, 10, -4 }, { 2067, 10, -4 }, { 13462, 10, -4 }, { 165, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034CD83A00000001" }, { 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 { 825857, 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 { 45677, 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 { "108634 29 18412549833617257022", "11578080 2 16342277263573894361", "11828532 37 17612023081740963159", "12156800 1 17055786548406763102", "12293681 25 18057067768918756206", "12712778 12 18189318230119179642", "12788726 201 18409730707579084680", "133893 2 17026852727827415401", "13402501 40 18271806864683101757", "1361 2 14735633828980832823", "13642711 20 14661544260045163087", "13947920 75 18334566954754145096", "14251740 79 18260545641011513480", "14251757 17 18130234761145228303", "14931854 50 18336253583562598159", "18336668 15 17534595163241692098", "20567600 347 18115595828862399970", "20600515 1 18262244433631715748", "20764821 26 18265626548398911685", "20775438 99 16616132792467270407", "23419403 2 17417241181910829568", "23559900 14 18338513157847863472", "3027735 51 18341338820578061058", "35225 105 18189596337530300246", "469060 322 17386584564872791883", "513532 50 17626067057746148671", "5282940 2 18044929082906089387", "57091435 65 18120935010467589091", "58250162 1 18125709094192142555", "6287921 2 17621018877281676339", "7226269 152 18408321107781093996" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54842, 10, -2 }, { 871, 10, -2 }, { 419, 10, -2 }, { 228, 10, -2 }, { 564, 10, -2 }, { 74, 10, -2 }, { 14, 10, -2 }, { -217, 10, -2 }, { 322, 10, -2 }, { -276, 10, -2 }, { -16, 10, -1 }, { 61, 10, -2 }, { 133, 10, -2 }, { 14, 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 { 1164386, 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 { 308, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 70, 50, 24, 65, 94, 101, 102, 68, 15, 45, 109, 89, 80, 36, 2, 12, 95, 78, 62, 13, 40, 71, 63, 3, 98, 57, 17, 74, 14, 55, 31, 91, 47, 99, 97, 90, 93, 53, 85, 64, 23, 49, 52, 42, 4, 48, 34, 82, 10, 104, 73, 66, 59, 96, 88, 19, 100, 106, 37, 69, 51, 54, 39, 110, 20, 41, 21, 43, 11, 27, 61, 72, 108, 16, 105, 9, 75, 81, 25, 22, 84, 26, 6, 46, 7, 56, 86, 77, 44, 87, 60, 5, 18, 76, 8, 28, 58, 38, 35, 30, 32, 33, 67, 92, 83, 29, 103, 79, 107 } } } } }, 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 { "37", "1 -0.36", "10 0.3", "11 0.28", "12 0.32", "13 0.05", "14 0.57", "15 0.46", "16 0.08", "17 -0.15", "18 0.08", "19 -0.15", "2 -0.36", "20 0.08", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.14", "28 0.28", "29 0.28", "3 -0.36", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.73", "6 0.58", "7 -0.71", "8 -0.42", "9 -0.23" } }, { 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 { 1, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 7 9 15 cation", "5 6 7 8 9 15 rings", "6 13 17 18 19 20 23 rings", "6 16 21 22 24 25 26 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 2 } } }