PC-Compounds ::= { { id { id cid 46856354 }, 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 }, element { cl, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 17, 11, 21, 13, 22, 14, 23, 7, 9, 30, 7, 8, 24, 25, 26, 27, 11, 12, 10, 28, 29, 14, 16, 15, 13, 31, 17, 18, 17, 32, 19, 33, 20, 34, 20, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 65644, 10, -4 }, { 19185, 10, -4 }, { 52369, 10, -4 }, { -39939, 10, -4 }, { -15082, 10, -4 }, { 8057, 10, -4 }, { -1254, 10, -4 }, { 22459, 10, -4 }, { -23936, 10, -4 }, { -3826, 10, -3 }, { 27333, 10, -4 }, { 30943, 10, -4 }, { 443, 10, -2 }, { -45636, 10, -4 }, { 40689, 10, -4 }, { -44254, 10, -4 }, { 49171, 10, -4 }, { -59008, 10, -4 }, { -57627, 10, -4 }, { -65005, 10, -4 }, { 24996, 10, -4 }, { 53071, 10, -4 }, { -48217, 10, -4 }, { 6948, 10, -4 }, { 5239, 10, -4 }, { -321, 10, -4 }, { 1823, 10, -4 }, { -20881, 10, -4 }, { -2297, 10, -3 }, { -15935, 10, -4 }, { 27213, 10, -4 }, { 45025, 10, -4 }, { -38639, 10, -4 }, { -65359, 10, -4 }, { -62295, 10, -4 }, { -75417, 10, -4 }, { 28386, 10, -4 }, { 32894, 10, -4 }, { 17099, 10, -4 }, { 60439, 10, -4 }, { 43364, 10, -4 }, { 5622, 10, -3 }, { -42074, 10, -4 }, { -56588, 10, -4 }, { -51509, 10, -4 } }, y { { 3854, 10, -4 }, { 23144, 10, -4 }, { -20611, 10, -4 }, { 16555, 10, -4 }, { -4017, 10, -4 }, { -986, 10, -4 }, { -2592, 10, -4 }, { 28, 10, -3 }, { -5539, 10, -4 }, { -6929, 10, -4 }, { 12298, 10, -4 }, { -10721, 10, -4 }, { -9705, 10, -4 }, { 4185, 10, -4 }, { 13313, 10, -4 }, { -19518, 10, -4 }, { 2312, 10, -4 }, { 2711, 10, -4 }, { -20992, 10, -4 }, { -9878, 10, -4 }, { 35022, 10, -4 }, { -29536, 10, -4 }, { 27349, 10, -4 }, { -9563, 10, -4 }, { 7822, 10, -4 }, { 6122, 10, -4 }, { -11388, 10, -4 }, { -14277, 10, -4 }, { 3093, 10, -4 }, { -12185, 10, -4 }, { -20125, 10, -4 }, { 22395, 10, -4 }, { -28281, 10, -4 }, { 10872, 10, -4 }, { -30794, 10, -4 }, { -11039, 10, -4 }, { 33576, 10, -4 }, { 38941, 10, -4 }, { 42603, 10, -4 }, { -37282, 10, -4 }, { -34327, 10, -4 }, { -24306, 10, -4 }, { 36411, 10, -4 }, { 28997, 10, -4 }, { 26047, 10, -4 } }, z { { 6468, 10, -4 }, { 2, 10, -2 }, { -4888, 10, -4 }, { 316, 10, -4 }, { -2739, 10, -4 }, { -10487, 10, -4 }, { 1534, 10, -4 }, { -6203, 10, -4 }, { 8808, 10, -4 }, { 4826, 10, -4 }, { -1064, 10, -4 }, { -7448, 10, -4 }, { -3555, 10, -4 }, { 752, 10, -4 }, { 2829, 10, -4 }, { 5219, 10, -4 }, { 1584, 10, -4 }, { -2933, 10, -4 }, { 1535, 10, -4 }, { -2541, 10, -4 }, { 5547, 10, -4 }, { 621, 10, -3 }, { -397, 10, -3 }, { -17254, 10, -4 }, { -16406, 10, -4 }, { 8128, 10, -4 }, { 7339, 10, -4 }, { 14716, 10, -4 }, { 15526, 10, -4 }, { -879, 10, -3 }, { -11435, 10, -4 }, { 6884, 10, -4 }, { 8347, 10, -4 }, { -62, 10, -2 }, { 1834, 10, -4 }, { -5408, 10, -4 }, { 15862, 10, -4 }, { -952, 10, -4 }, { 5849, 10, -4 }, { 3911, 10, -4 }, { 784, 10, -3 }, { 15292, 10, -4 }, { -3712, 10, -4 }, { 29, 10, -2 }, { -14336, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CAF8A200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825156, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 18272080656723053280", "10595046 47 18337956795904093591", "10673678 19 17898307241023138004", "11315181 36 17894352211418106333", "11545043 162 17749118828337731561", "11724838 91 17774718770378548614", "12107183 9 17830168005203243227", "12166972 35 18410580595206957113", "12616971 3 17561081440846023621", "13073987 5 18410855447243331506", "13533116 47 18409732906038064987", "13911852 28 18266177236828059178", "14251764 18 18114179765840313908", "14251764 38 18413113879041156745", "15183329 4 18261114045320427203", "15419008 42 17983573001218406463", "17844677 252 18412552019876871129", "17857418 61 18410575102128375879", "19489759 90 18187365441728548203", "21065198 57 18337393845681763731", "21279426 13 18263361387042182436", "21315763 129 18411136956928147893", "21315764 268 18410289246580266789", "23559900 14 18337104661829548761", "29717793 49 13767919114301767474", "3004659 81 18114186298733893662", "351380 180 18410857685422478485", "4073 2 18042128815652952922", "4214541 1 18410295796494771389", "5104073 3 18272093777214997105", "5283173 99 18410855426380795057", "67856867 119 18129379465663471465", "9971528 1 17894633690146563301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45261, 10, -2 }, { 1853, 10, -2 }, { 302, 10, -2 }, { 84, 10, -2 }, { 789, 10, -2 }, { 132, 10, -2 }, { 2, 10, -2 }, { -561, 10, -2 }, { -118, 10, -2 }, { -123, 10, -2 }, { -42, 10, -2 }, { -25, 10, -2 }, { -8, 10, -2 }, { 86, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 935685, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2616, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 52, 87, 94, 84, 49, 16, 32, 31, 61, 132, 122, 90, 5, 17, 22, 129, 40, 106, 58, 116, 7, 101, 117, 110, 41, 34, 105, 113, 19, 109, 3, 124, 44, 66, 131, 57, 104, 73, 56, 135, 6, 30, 79, 46, 92, 2, 82, 121, 9, 99, 43, 60, 12, 11, 59, 125, 88, 89, 27, 108, 97, 103, 28, 85, 114, 70, 83, 81, 123, 72, 119, 55, 10, 20, 51, 75, 69, 115, 62, 65, 71, 64, 120, 118, 100, 134, 26, 21, 111, 63, 112, 96, 37, 74, 42, 133, 76, 25, 130, 45, 54, 15, 98, 8, 77, 80, 93, 33, 23, 35, 29, 102, 127, 107, 47, 14, 4, 38, 126, 36, 128, 86, 91, 68, 39, 13, 78, 50, 24, 67, 53, 18, 95, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 -0.14", "11 0.08", "12 -0.15", "13 0.08", "14 0.08", "15 -0.15", "16 -0.15", "17 0.18", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.28", "22 0.28", "23 0.28", "3 -0.36", "30 0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "4 -0.36", "5 -0.9", "6 0.14", "7 0.27", "8 -0.14", "9 0.41" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "6 10 14 16 18 19 20 rings", "6 8 11 12 13 15 17 rings" } } }, count { heavy-atom 23, 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 } } }