PC-Compounds ::= { { id { id cid 52085549 }, 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 }, element { s, s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 11, 12, 12, 19, 20, 18, 27, 15, 8, 10, 12, 9, 15, 31, 9, 11, 28, 29, 13, 14, 30, 16, 32, 17, 33, 19, 18, 34, 18, 35, 36, 37, 22, 23, 24, 25, 26, 24, 38, 25, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 54618, 10, -4 }, { 42804, 10, -4 }, { -2023, 10, -3 }, { -11766, 10, -4 }, { 3363, 10, -4 }, { 32986, 10, -4 }, { 14659, 10, -4 }, { 36477, 10, -4 }, { 28025, 10, -4 }, { 21517, 10, -4 }, { 47534, 10, -4 }, { 42066, 10, -4 }, { 2018, 10, -3 }, { 11669, 10, -4 }, { 34, 10, -2 }, { 8996, 10, -4 }, { 485, 10, -4 }, { -851, 10, -4 }, { -9255, 10, -4 }, { -30327, 10, -4 }, { -50823, 10, -4 }, { -3304, 10, -3 }, { -37861, 10, -4 }, { -43288, 10, -4 }, { -48111, 10, -4 }, { -61781, 10, -4 }, { -21447, 10, -4 }, { 27783, 10, -4 }, { 31871, 10, -4 }, { 51627, 10, -4 }, { 13636, 10, -4 }, { 2784, 10, -3 }, { 12442, 10, -4 }, { 8026, 10, -4 }, { -6787, 10, -4 }, { -7513, 10, -4 }, { -11066, 10, -4 }, { -27592, 10, -4 }, { -35773, 10, -4 }, { -45337, 10, -4 }, { -53889, 10, -4 }, { -66225, 10, -4 }, { -69843, 10, -4 }, { -57897, 10, -4 }, { -25761, 10, -4 }, { -17293, 10, -4 }, { -29612, 10, -4 } }, y { { 3447, 10, -4 }, { -24201, 10, -4 }, { 18172, 10, -4 }, { -27938, 10, -4 }, { 23908, 10, -4 }, { -1992, 10, -4 }, { 2088, 10, -3 }, { 11263, 10, -4 }, { 20231, 10, -4 }, { -8641, 10, -4 }, { 15541, 10, -4 }, { -8337, 10, -4 }, { -10198, 10, -4 }, { -13569, 10, -4 }, { 22678, 10, -4 }, { -16683, 10, -4 }, { -20055, 10, -4 }, { -21612, 10, -4 }, { 22987, 10, -4 }, { 11973, 10, -4 }, { -589, 10, -4 }, { 15734, 10, -4 }, { 1932, 10, -4 }, { 9453, 10, -4 }, { -4348, 10, -4 }, { -7305, 10, -4 }, { -3273, 10, -3 }, { 16909, 10, -4 }, { 30495, 10, -4 }, { 25523, 10, -4 }, { 2077, 10, -3 }, { -6598, 10, -4 }, { -12259, 10, -4 }, { -17897, 10, -4 }, { -23615, 10, -4 }, { 16875, 10, -4 }, { 33383, 10, -4 }, { 23692, 10, -4 }, { -1051, 10, -4 }, { 12497, 10, -4 }, { -12179, 10, -4 }, { -537, 10, -4 }, { -10467, 10, -4 }, { -16111, 10, -4 }, { -24631, 10, -4 }, { -40664, 10, -4 }, { -37163, 10, -4 } }, z { { -17534, 10, -4 }, { -18297, 10, -4 }, { 8807, 10, -4 }, { 16741, 10, -4 }, { 21865, 10, -4 }, { -4204, 10, -4 }, { 1764, 10, -4 }, { -1256, 10, -4 }, { 7205, 10, -4 }, { 1159, 10, -4 }, { -7501, 10, -4 }, { -13006, 10, -4 }, { 14956, 10, -4 }, { -7402, 10, -4 }, { 9646, 10, -4 }, { 20192, 10, -4 }, { -2167, 10, -4 }, { 11631, 10, -4 }, { 1345, 10, -4 }, { 1829, 10, -4 }, { -12324, 10, -4 }, { -11327, 10, -4 }, { 7909, 10, -4 }, { -18402, 10, -4 }, { 833, 10, -4 }, { -19883, 10, -4 }, { 7419, 10, -4 }, { 17627, 10, -4 }, { 7232, 10, -4 }, { -6772, 10, -4 }, { -8348, 10, -4 }, { 21773, 10, -4 }, { -18165, 10, -4 }, { 30946, 10, -4 }, { -9383, 10, -4 }, { -7607, 10, -4 }, { -1607, 10, -4 }, { -1632, 10, -3 }, { 18146, 10, -4 }, { -28632, 10, -4 }, { 567, 10, -3 }, { -2726, 10, -3 }, { -13176, 10, -4 }, { -25096, 10, -4 }, { 1474, 10, -4 }, { 1111, 10, -4 }, { 13211, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031AC32D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 973115, 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 { 40603, 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 { "10759866 29 17749105565204681130", "108634 29 18410580612702934702", "11285246 1 17409113308485959470", "11370993 70 17821723923426655599", "11961588 58 17895191146847420388", "12597179 24 17626646543229325544", "13402501 40 18337397161881897675", "14251757 17 18410583898194459338", "14251764 30 15482673459372199708", "14787075 74 18412545413974590021", "14931854 50 18410011022445120869", "17492 54 18333731321089343577", "17909252 39 17703225114363295366", "1813 80 13183017410678013474", "18603816 31 15763621577436435934", "20775438 99 17627760296889338823", "221357 26 18272651242574380269", "22182313 1 18127134297696010072", "22393880 68 18264201418279234805", "238 59 18336533967812904401", "2871803 45 18409725149506742725", "3052486 1 17750791241004777456", "404807 78 17314234539597788867", "437795 51 18408611362261704227", "463206 1 18267851969436062069", "469060 322 17097241495686004323", "484989 97 18263368164875693363", "508706 21 18116427244943578475", "6376802 137 17488179284729316850", "7970288 3 17703784817163088559" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53578, 10, -2 }, { 1172, 10, -2 }, { 34, 10, -1 }, { 203, 10, -2 }, { 57, 10, -1 }, { 83, 10, -2 }, { -6, 10, -2 }, { -48, 10, -2 }, { -944, 10, -2 }, { -53, 10, -2 }, { 124, 10, -2 }, { 17, 10, -2 }, { 48, 10, -2 }, { 98, 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 { 111778, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3049, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 37, 51, 20, 93, 120, 24, 96, 124, 18, 27, 14, 17, 155, 86, 92, 107, 38, 135, 28, 94, 100, 161, 106, 168, 71, 52, 180, 21, 101, 53, 4, 108, 47, 12, 62, 68, 90, 170, 158, 79, 117, 32, 13, 8, 164, 31, 3, 9, 136, 174, 167, 156, 50, 145, 75, 138, 153, 81, 152, 35, 10, 149, 59, 16, 7, 74, 33, 140, 11, 2, 65, 113, 26, 55, 142, 171, 134, 99, 146, 83, 159, 5, 178, 131, 61, 114, 151, 110, 88, 105, 15, 104, 89, 82, 126, 173, 80, 72, 48, 49, 34, 116, 109, 85, 176, 60, 54, 39, 160, 70, 63, 144, 97, 6, 147, 66, 76, 112, 30, 84, 78, 128, 45, 139, 121, 127, 87, 103, 115, 175, 67, 64, 42, 111, 36, 169, 29, 46, 19, 133, 44, 118, 125, 98, 91, 137, 25, 119, 148, 73, 43, 122, 150, 162, 40, 132, 172, 23, 129, 69, 130, 157, 123, 58, 141, 163, 56, 165, 102, 22, 154, 41, 179, 95, 143, 77, 177, 166, 57 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.24", "10 0.12", "11 -0.05", "12 0.58", "13 -0.15", "14 -0.15", "15 0.57", "16 -0.15", "17 -0.15", "18 0.08", "19 0.34", "2 -0.38", "20 0.08", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.14", "27 0.28", "3 -0.36", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "5 -0.57", "6 -0.29", "7 -0.73", "8 -0.03", "9 0.44" } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "5 1 6 8 11 12 rings", "6 10 13 14 16 17 18 rings", "6 20 21 22 23 24 25 rings" } } }, count { heavy-atom 27, 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 } } }