PC-Compounds ::= { { id { id cid 55473 }, 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, 53, 54, 55 }, element { 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, h, h, h, h, h, h, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 20, 21, 21, 22, 22, 24, 25, 25, 25, 26, 26 }, aid2 { 17, 21, 26, 55, 8, 9, 13, 22, 23, 49, 7, 23, 25, 23, 24, 24, 10, 27, 28, 11, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 14, 37, 38, 15, 16, 17, 39, 18, 40, 19, 19, 41, 42, 21, 22, 43, 44, 45, 46, 47, 48, 26, 50, 51, 52, 53, 54 }, order { single, single, single, single, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 53, 54, 55 }, conformers { { x { { 8335, 10, -4 }, { 43107, 10, -4 }, { -33709, 10, -4 }, { 23982, 10, -4 }, { 20673, 10, -4 }, { 28263, 10, -4 }, { 21899, 10, -4 }, { -48043, 10, -4 }, { -2809, 10, -3 }, { -5052, 10, -3 }, { -29915, 10, -4 }, { -44575, 10, -4 }, { -31468, 10, -4 }, { -1725, 10, -3 }, { -10966, 10, -4 }, { -10361, 10, -4 }, { 2206, 10, -4 }, { 2811, 10, -4 }, { 9094, 10, -4 }, { 16089, 10, -4 }, { 4214, 10, -4 }, { 27824, 10, -4 }, { 24472, 10, -4 }, { 26521, 10, -4 }, { 15838, 10, -4 }, { 29571, 10, -4 }, { -51948, 10, -4 }, { -53701, 10, -4 }, { -17338, 10, -4 }, { -32791, 10, -4 }, { -61288, 10, -4 }, { -46077, 10, -4 }, { -24016, 10, -4 }, { -26061, 10, -4 }, { -45535, 10, -4 }, { -50179, 10, -4 }, { -34418, 10, -4 }, { -37694, 10, -4 }, { -16647, 10, -4 }, { -1513, 10, -3 }, { 8182, 10, -4 }, { 19363, 10, -4 }, { 12821, 10, -4 }, { 19552, 10, -4 }, { 5, 10, -2 }, { -3785, 10, -4 }, { 31851, 10, -4 }, { 35917, 10, -4 }, { 20806, 10, -4 }, { 6656, 10, -4 }, { 13759, 10, -4 }, { 23542, 10, -4 }, { 22972, 10, -4 }, { 28025, 10, -4 }, { 44198, 10, -4 } }, y { { 22773, 10, -4 }, { -6855, 10, -4 }, { 594, 10, -4 }, { -8437, 10, -4 }, { -22112, 10, -4 }, { -2011, 10, -4 }, { -21884, 10, -4 }, { -1239, 10, -4 }, { -11025, 10, -4 }, { -13722, 10, -4 }, { -23826, 10, -4 }, { -2614, 10, -3 }, { 12817, 10, -4 }, { 17637, 10, -4 }, { 1797, 10, -3 }, { 21772, 10, -4 }, { 22439, 10, -4 }, { 2624, 10, -3 }, { 26575, 10, -4 }, { 9674, 10, -4 }, { 13077, 10, -4 }, { 3768, 10, -4 }, { -10264, 10, -4 }, { -951, 10, -3 }, { -33995, 10, -4 }, { -432, 10, -3 }, { 7405, 10, -4 }, { -1966, 10, -4 }, { -9702, 10, -4 }, { -12292, 10, -4 }, { -15119, 10, -4 }, { -12347, 10, -4 }, { -23162, 10, -4 }, { -32397, 10, -4 }, { -34752, 10, -4 }, { -28509, 10, -4 }, { 1147, 10, -3 }, { 20985, 10, -4 }, { 15145, 10, -4 }, { 21564, 10, -4 }, { 29445, 10, -4 }, { 30046, 10, -4 }, { 2652, 10, -4 }, { 18773, 10, -4 }, { 3849, 10, -4 }, { 17404, 10, -4 }, { 11151, 10, -4 }, { 1479, 10, -4 }, { -1594, 10, -3 }, { -31469, 10, -4 }, { -41725, 10, -4 }, { -37497, 10, -4 }, { -8811, 10, -4 }, { 6516, 10, -4 }, { -3039, 10, -4 } }, z { { -16681, 10, -4 }, { 30818, 10, -4 }, { 2378, 10, -4 }, { -20823, 10, -4 }, { -1815, 10, -4 }, { 2171, 10, -4 }, { 11543, 10, -4 }, { -3, 10, -2 }, { 9408, 10, -4 }, { -8785, 10, -4 }, { 1243, 10, -4 }, { -2242, 10, -4 }, { 10093, 10, -4 }, { 896, 10, -3 }, { -3489, 10, -4 }, { 20362, 10, -4 }, { -4536, 10, -4 }, { 19317, 10, -4 }, { 6867, 10, -4 }, { -35233, 10, -4 }, { -26305, 10, -4 }, { -27506, 10, -4 }, { -7309, 10, -4 }, { 1345, 10, -3 }, { -8423, 10, -4 }, { 26835, 10, -4 }, { -5808, 10, -4 }, { 9083, 10, -4 }, { 11108, 10, -4 }, { 19252, 10, -4 }, { -10262, 10, -4 }, { -18725, 10, -4 }, { -7989, 10, -4 }, { 6882, 10, -4 }, { -8944, 10, -4 }, { 6886, 10, -4 }, { 20585, 10, -4 }, { 6186, 10, -4 }, { -12309, 10, -4 }, { 30124, 10, -4 }, { 28195, 10, -4 }, { 6115, 10, -4 }, { -42995, 10, -4 }, { -40282, 10, -4 }, { -21681, 10, -4 }, { -32424, 10, -4 }, { -20469, 10, -4 }, { -34534, 10, -4 }, { -2691, 10, -3 }, { -13785, 10, -4 }, { -977, 10, -4 }, { -15334, 10, -4 }, { 34337, 10, -4 }, { 27107, 10, -4 }, { 39697, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000D8B100000001" }, { 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 { 424482, 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 { 45671, 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 { "11112662 9 14834982087471718595", "11244481 83 16988014794864196400", "11578080 2 18261105236348557820", "11720765 8 15936952081671760628", "12166972 35 17749096803572104771", "12403259 327 16982092653227430040", "12553582 1 18341067262970636435", "14081887 123 18129092338467510755", "14114206 34 14854718008011632454", "14713325 29 8105533719603850205", "20600515 1 18188196667607430322", "20626108 58 18113609110404281755", "20775530 9 18194408788283014007", "21315764 21 11603388551776885432", "21421861 104 18200042870879200241", "23419403 2 17903875093889203840", "23559900 14 17274279274496483189", "238 59 17024902434707327444", "35225 105 17341256956908948029", "6786 2 13541614456807353652", "6823239 73 17917163769920845879" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49842, 10, -2 }, { 785, 10, -2 }, { 373, 10, -2 }, { 316, 10, -2 }, { 868, 10, -2 }, { 41, 10, -2 }, { -133, 10, -2 }, { 559, 10, -2 }, { 156, 10, -2 }, { 54, 10, -2 }, { 75, 10, -2 }, { -481, 10, -2 }, { -71, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1032731, 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 { 2862, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 30, 54, 4, 49, 67, 72, 53, 96, 104, 18, 82, 125, 102, 31, 35, 75, 116, 100, 64, 89, 94, 95, 50, 9, 105, 114, 110, 28, 71, 2, 21, 108, 32, 130, 69, 131, 126, 60, 6, 106, 45, 44, 27, 101, 66, 61, 107, 78, 3, 98, 85, 68, 20, 16, 5, 109, 41, 129, 97, 99, 74, 33, 52, 112, 8, 19, 26, 40, 118, 93, 34, 124, 29, 128, 36, 76, 24, 81, 115, 10, 113, 91, 70, 88, 80, 86, 90, 79, 65, 22, 14, 25, 121, 17, 57, 12, 7, 55, 123, 47, 59, 119, 23, 13, 11, 83, 62, 87, 122, 77, 84, 58, 42, 117, 46, 56, 73, 63, 92, 103, 111, 43, 39, 15, 37, 120, 127, 51, 38, 48 } } } } }, 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 -0.36", "13 0.41", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.08", "18 -0.15", "19 -0.15", "2 -0.68", "21 0.28", "22 0.37", "23 0.27", "24 0.34", "25 0.26", "26 0.46", "3 -0.81", "39 0.15", "4 -0.85", "40 0.15", "41 0.15", "42 0.15", "49 0.4", "5 0.31", "55 0.4", "6 -0.57", "7 -0.71", "8 0.27", "9 0.27" } }, { 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 { 102, 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 2 donor", "1 3 cation", "1 4 donor", "4 4 5 6 23 cation", "5 5 6 7 23 24 rings", "6 14 15 16 17 18 19 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 3 } } }