PC-Compounds ::= { { id { id cid 5003293 }, 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 { br, br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 21, 24, 10, 12, 19, 25, 20, 34, 8, 10, 11, 12, 26, 10, 12, 13, 16, 17, 14, 27, 15, 18, 19, 28, 22, 29, 23, 30, 21, 31, 20, 21, 24, 32, 24, 33, 35, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop 10, lbottom 12, right 13, rtop 14, rbottom 27, parity any, type planar } }, 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 { { 51892, 10, -4 }, { -83291, 10, -4 }, { -18202, 10, -4 }, { 882, 10, -3 }, { 50569, 10, -4 }, { 63322, 10, -4 }, { -22578, 10, -4 }, { -14316, 10, -4 }, { -848, 10, -4 }, { -14773, 10, -4 }, { -36428, 10, -4 }, { -855, 10, -4 }, { 102, 10, -2 }, { 23975, 10, -4 }, { 30809, 10, -4 }, { -4373, 10, -3 }, { -43251, 10, -4 }, { 30353, 10, -4 }, { 4402, 10, -3 }, { 50398, 10, -4 }, { 43564, 10, -4 }, { -57671, 10, -4 }, { -57191, 10, -4 }, { -64402, 10, -4 }, { 49615, 10, -4 }, { -18147, 10, -4 }, { 9111, 10, -4 }, { 25911, 10, -4 }, { -39406, 10, -4 }, { -38097, 10, -4 }, { 24995, 10, -4 }, { -63156, 10, -4 }, { -62289, 10, -4 }, { 66176, 10, -4 }, { 55407, 10, -4 }, { 39197, 10, -4 }, { 53758, 10, -4 } }, y { { 26432, 10, -4 }, { -2378, 10, -4 }, { 11598, 10, -4 }, { -7352, 10, -4 }, { -19132, 10, -4 }, { -388, 10, -4 }, { -288, 10, -4 }, { -5809, 10, -4 }, { 3551, 10, -4 }, { 5786, 10, -4 }, { -764, 10, -4 }, { -3878, 10, -4 }, { 7696, 10, -4 }, { 5652, 10, -4 }, { -5867, 10, -4 }, { 508, 10, -3 }, { -7097, 10, -4 }, { 15205, 10, -4 }, { -7834, 10, -4 }, { 1717, 10, -4 }, { 13237, 10, -4 }, { 4601, 10, -4 }, { -7578, 10, -4 }, { -1729, 10, -4 }, { -30459, 10, -4 }, { -10622, 10, -4 }, { 13133, 10, -4 }, { -13363, 10, -4 }, { 10179, 10, -4 }, { -11789, 10, -4 }, { 24183, 10, -4 }, { 9204, 10, -4 }, { -12546, 10, -4 }, { 717, 10, -3 }, { -38617, 10, -4 }, { -33679, 10, -4 }, { -28162, 10, -4 } }, z { { 16319, 10, -4 }, { 1478, 10, -4 }, { -18786, 10, -4 }, { 15166, 10, -4 }, { -1014, 10, -3 }, { 5485, 10, -4 }, { 1302, 10, -4 }, { 11212, 10, -4 }, { -405, 10, -3 }, { -8652, 10, -4 }, { 1342, 10, -4 }, { 867, 10, -3 }, { -10586, 10, -4 }, { -6387, 10, -4 }, { -1028, 10, -3 }, { -9067, 10, -4 }, { 11794, 10, -4 }, { 1527, 10, -4 }, { -626, 10, -3 }, { 1655, 10, -4 }, { 555, 10, -3 }, { -9026, 10, -4 }, { 11835, 10, -4 }, { 1424, 10, -4 }, { -1524, 10, -4 }, { 19237, 10, -4 }, { -19946, 10, -4 }, { -1646, 10, -3 }, { -17548, 10, -4 }, { 20112, 10, -4 }, { 4552, 10, -4 }, { -17206, 10, -4 }, { 2005, 10, -3 }, { 10905, 10, -4 }, { -5936, 10, -4 }, { -568, 10, -4 }, { 8344, 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 "004C581D00000001" }, { 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 { 884271, 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 { 50746, 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 18114173203130883416", "10554248 39 16271648880223961997", "10912923 1 16988843899456014629", "11646440 116 18113625594869117649", "11719270 70 16515675641985325715", "11963148 33 16515964865173112515", "12166972 35 14851608803997557599", "12236239 1 16343704339936768044", "12596602 18 17989209274274968091", "12730499 353 18412265060669840296", "13533116 47 18343586226898307930", "13862211 1 17095242549044251315", "13955234 65 18272927233563506770", "14251764 18 15985104133212625533", "14294032 229 16082484441879217701", "15131766 46 17487040408962271688", "15183329 4 15791452625821059023", "15475509 35 17822557319508812106", "17844677 252 18273219668363534625", "18222031 100 16660368081860169805", "19141452 34 18337111267099223671", "19377110 9 16702028560436087475", "20157964 124 18202564003633448008", "21130935 74 18413113870667272827", "21267235 1 17240774999672457969", "21344244 78 17346311541460017850", "21682296 61 18265621991623772623", "21781051 124 16081667620381805419", "220451 1 18131355240734589927", "22061861 79 18409451371216655407", "22956985 138 15794235373723761674", "23035841 295 16950285113966510041", "23081809 10 16774077384477708013", "23522609 53 14274027541886956159", "23536379 177 18131634469939315385", "23559900 14 17894922853626495164", "23569914 152 17182182870636394743", "23569943 247 17899134919184965907", "3004659 81 16515691052227574708", "335352 9 17095526227703337743", "34797466 226 18412825802429978769", "3545911 37 17385442125236763705", "397830 11 18194403518331015137", "4073 2 18268709583314383338", "4325135 7 16128660755674054881", "4340502 62 18060421334700927158", "5104073 3 18270680857608136576", "59755656 215 17458345217398508915", "8988823 20 18201720652592599202" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 49293, 10, -2 }, { 1955, 10, -2 }, { 189, 10, -2 }, { 139, 10, -2 }, { 2139, 10, -2 }, { 4, 10, -1 }, { -1, 10, -2 }, { 121, 10, -2 }, { 302, 10, -2 }, { -558, 10, -2 }, { 43, 10, -2 }, { 46, 10, -2 }, { -2, 10, -1 }, { 175, 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 { 1047487, 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 { 2836, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 { "34", "1 -0.11", "10 0.62", "11 0.12", "12 0.62", "13 -0.18", "14 0.03", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.11", "20 0.08", "21 0.11", "22 -0.15", "23 -0.15", "24 0.11", "25 0.28", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.45", "4 -0.57", "5 -0.36", "6 -0.53", "7 -0.18", "8 -0.43", "9 0.03" } }, { 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 { 34, 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 { "10", "1 1 hydrophobe", "1 2 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 8 donor", "5 7 8 9 10 12 rings", "6 11 16 17 22 23 24 rings", "6 14 15 18 19 20 21 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 6 } } }