PC-Compounds ::= { { id { id cid 54687586 }, 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 }, element { o, o, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 12, 16, 43, 4, 12, 13, 5, 6, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 11, 35, 36, 37, 38, 14, 15, 39, 16, 17, 16, 40, 18, 41, 42, 19, 20, 21, 44, 22, 45, 23, 46, 23, 47, 48 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 1722, 10, -4 }, { 23552, 10, -4 }, { -10218, 10, -4 }, { -22683, 10, -4 }, { -33169, 10, -4 }, { -26353, 10, -4 }, { -45982, 10, -4 }, { -37741, 10, -4 }, { -58033, 10, -4 }, { -51288, 10, -4 }, { -55697, 10, -4 }, { 1307, 10, -4 }, { -10132, 10, -4 }, { 13811, 10, -4 }, { 882, 10, -4 }, { 13128, 10, -4 }, { 25949, 10, -4 }, { 35909, 10, -4 }, { 33579, 10, -4 }, { 47486, 10, -4 }, { 42828, 10, -4 }, { 56735, 10, -4 }, { 54407, 10, -4 }, { -21008, 10, -4 }, { -35621, 10, -4 }, { -28581, 10, -4 }, { -17459, 10, -4 }, { -28367, 10, -4 }, { -48844, 10, -4 }, { -44214, 10, -4 }, { -38654, 10, -4 }, { -35034, 10, -4 }, { -65908, 10, -4 }, { -62098, 10, -4 }, { -5103, 10, -3 }, { -58976, 10, -4 }, { -65213, 10, -4 }, { -48763, 10, -4 }, { -19317, 10, -4 }, { 565, 10, -4 }, { 30662, 10, -4 }, { 23487, 10, -4 }, { 20599, 10, -4 }, { 24626, 10, -4 }, { 49441, 10, -4 }, { 41018, 10, -4 }, { 65751, 10, -4 }, { 61609, 10, -4 } }, y { { -6105, 10, -4 }, { 26442, 10, -4 }, { 4785, 10, -4 }, { -2119, 10, -4 }, { 818, 10, -3 }, { -10693, 10, -4 }, { 2194, 10, -4 }, { -20635, 10, -4 }, { 2208, 10, -4 }, { -16483, 10, -4 }, { -2034, 10, -4 }, { 2061, 10, -4 }, { 14078, 10, -4 }, { 9797, 10, -4 }, { 209, 10, -2 }, { 18683, 10, -4 }, { 6643, 10, -4 }, { -1807, 10, -4 }, { -15452, 10, -4 }, { 3995, 10, -4 }, { -23296, 10, -4 }, { -3847, 10, -4 }, { -17494, 10, -4 }, { -896, 10, -3 }, { 15386, 10, -4 }, { 14181, 10, -4 }, { -16635, 10, -4 }, { -4643, 10, -4 }, { 8191, 10, -4 }, { -7831, 10, -4 }, { -23232, 10, -4 }, { -30078, 10, -4 }, { -4038, 10, -4 }, { 12408, 10, -4 }, { -18274, 10, -4 }, { -23243, 10, -4 }, { -745, 10, -4 }, { 4845, 10, -4 }, { 15757, 10, -4 }, { 28099, 10, -4 }, { 16102, 10, -4 }, { 1803, 10, -4 }, { 32025, 10, -4 }, { -20122, 10, -4 }, { 14612, 10, -4 }, { -33923, 10, -4 }, { 67, 10, -3 }, { -236, 10, -2 } }, z { { 1793, 10, -3 }, { -9559, 10, -4 }, { 1175, 10, -4 }, { 3926, 10, -4 }, { 8419, 10, -4 }, { -8287, 10, -4 }, { 14239, 10, -4 }, { -5977, 10, -4 }, { 484, 10, -3 }, { -11709, 10, -4 }, { -9622, 10, -4 }, { 8719, 10, -4 }, { -9079, 10, -4 }, { 506, 10, -3 }, { -12304, 10, -4 }, { -5052, 10, -4 }, { 13312, 10, -4 }, { 5887, 10, -4 }, { 4174, 10, -4 }, { 707, 10, -4 }, { -2718, 10, -4 }, { -6185, 10, -4 }, { -7897, 10, -4 }, { 12339, 10, -4 }, { 544, 10, -4 }, { 16417, 10, -4 }, { -10856, 10, -4 }, { -17193, 10, -4 }, { 2299, 10, -3 }, { 18248, 10, -4 }, { 4612, 10, -4 }, { -10901, 10, -4 }, { 924, 10, -3 }, { 4623, 10, -4 }, { -22541, 10, -4 }, { -7761, 10, -4 }, { -14956, 10, -4 }, { -14567, 10, -4 }, { -14577, 10, -4 }, { -20411, 10, -4 }, { 16331, 10, -4 }, { 22837, 10, -4 }, { -16943, 10, -4 }, { 8183, 10, -4 }, { 1958, 10, -4 }, { -4046, 10, -4 }, { -10219, 10, -4 }, { -13262, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342776200000003" }, { 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 { 613886, 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 { 20297, 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 { "10906281 52 17896042220941308344", "11315621 136 18190743239542890062", "11796584 16 17632300107079636647", "12107183 9 17770793316208994985", "12166972 35 18271804666388125737", "12236239 1 18341614845641868449", "12553582 1 18040710359753314698", "12596602 18 16988842795823766146", "13009979 54 18343029925691521569", "13103583 49 17561092375294637115", "13167823 11 18060698415915446739", "13533116 47 18130499859659357515", "13583140 156 16988264473860548160", "13914758 101 17774716481904745685", "14251757 52 11819259029019366671", "14251764 30 17773887402639756630", "14347332 77 17971751074194095258", "14840074 17 18410859845395779831", "15183329 4 18343016675427418663", "15475509 8 18189341182039612053", "15537594 2 18335423435083100146", "15788980 27 16415478272569396785", "15848702 151 18409446994576109937", "17349148 13 14045738244540046385", "17357779 13 17821445755237412620", "17492 89 18122343742693092439", "17818456 19 18131636673225961409", "17857418 61 18131068234019570511", "17959699 21 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-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 { 2538, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 17, 10, 15, 22, 11, 19, 20, 31, 9, 30, 18, 13, 25, 4, 12, 24, 7, 6, 23, 5, 8, 29, 14, 16, 28, 21, 26, 2, 1, 27 } } } } }, 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 -0.57", "12 0.62", "13 -0.04", "14 -0.12", "15 -0.15", "16 0.08", "17 0.28", "18 -0.14", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.47", "39 0.15", "4 0.3", "40 0.15", "43 0.45", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 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 { 46, 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 { "4", "1 1 acceptor", "1 2 donor", "6 18 19 20 21 22 23 rings", "6 3 12 13 14 15 16 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 3 } } }