PC-Compounds ::= { { id { id cid 6092722 }, 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 { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22 }, aid2 { 7, 10, 15, 37, 15, 7, 11, 6, 7, 9, 8, 23, 24, 15, 25, 26, 12, 27, 11, 13, 14, 16, 17, 18, 28, 19, 29, 20, 30, 21, 31, 19, 32, 33, 22, 34, 22, 35, 36 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single } }, stereo { planar { left 5, ltop 6, lbottom 7, right 9, rtop 12, rbottom 27, parity same, 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 { { 19884, 10, -4 }, { -14068, 10, -4 }, { -23273, 10, -4 }, { 1797, 10, -3 }, { -3121, 10, -4 }, { -10541, 10, -4 }, { 11272, 10, -4 }, { -826, 10, -3 }, { -10401, 10, -4 }, { 34557, 10, -4 }, { 31509, 10, -4 }, { -25049, 10, -4 }, { 47811, 10, -4 }, { 4212, 10, -3 }, { -16016, 10, -4 }, { -31519, 10, -4 }, { -32167, 10, -4 }, { 58124, 10, -4 }, { 55339, 10, -4 }, { -45417, 10, -4 }, { -46065, 10, -4 }, { -5269, 10, -3 }, { -7519, 10, -4 }, { -2134, 10, -3 }, { -11591, 10, -4 }, { 2312, 10, -4 }, { -5376, 10, -4 }, { 5006, 10, -3 }, { 40058, 10, -4 }, { -25966, 10, -4 }, { -27124, 10, -4 }, { 68455, 10, -4 }, { 63491, 10, -4 }, { -50575, 10, -4 }, { -51729, 10, -4 }, { -63511, 10, -4 }, { -19146, 10, -4 } }, y { { 7844, 10, -4 }, { 44232, 10, -4 }, { 35581, 10, -4 }, { -10729, 10, -4 }, { -2036, 10, -4 }, { 10931, 10, -4 }, { -2692, 10, -4 }, { 21777, 10, -4 }, { -13157, 10, -4 }, { 1256, 10, -4 }, { -859, 10, -3 }, { -14417, 10, -4 }, { 4562, 10, -4 }, { -15352, 10, -4 }, { 34346, 10, -4 }, { -1801, 10, -3 }, { -1199, 10, -3 }, { -228, 10, -3 }, { -12111, 10, -4 }, { -19201, 10, -4 }, { -13179, 10, -4 }, { -16785, 10, -4 }, { 14621, 10, -4 }, { 941, 10, -3 }, { 18185, 10, -4 }, { 24517, 10, -4 }, { -22553, 10, -4 }, { 12226, 10, -4 }, { -23049, 10, -4 }, { -19915, 10, -4 }, { -9166, 10, -4 }, { 126, 10, -4 }, { -17327, 10, -4 }, { -22007, 10, -4 }, { -11294, 10, -4 }, { -1771, 10, -3 }, { 52317, 10, -4 } }, z { { 1187, 10, -3 }, { -11065, 10, -4 }, { 7789, 10, -4 }, { -5922, 10, -4 }, { 2273, 10, -4 }, { 5351, 10, -4 }, { 173, 10, -3 }, { -5176, 10, -4 }, { -261, 10, -4 }, { 5659, 10, -4 }, { -3787, 10, -4 }, { -181, 10, -4 }, { 8913, 10, -4 }, { -10191, 10, -4 }, { -2, 10, -1 }, { 11553, 10, -4 }, { -11836, 10, -4 }, { 243, 10, -3 }, { -7, 10, -1 }, { 11632, 10, -4 }, { -11757, 10, -4 }, { -22, 10, -4 }, { 15242, 10, -4 }, { 6378, 10, -4 }, { -14983, 10, -4 }, { -5853, 10, -4 }, { -2533, 10, -4 }, { 16266, 10, -4 }, { -17574, 10, -4 }, { 20699, 10, -4 }, { -21041, 10, -4 }, { 4802, 10, -4 }, { -11941, 10, -4 }, { 20768, 10, -4 }, { -20829, 10, -4 }, { 4, 10, -3 }, { -8817, 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 "005CF7B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 556472, 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 { 35654, 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 { "10688039 33 18409730685534574648", "11045515 52 18261107521681784101", "11101153 10 18263373624174863300", "11833330 49 18334294270905984957", "12236239 1 15213288746975583074", "12516196 113 18337389456499890059", "12788726 201 18260819376309509755", "13540713 4 18058442120130572834", "13544653 18 18202286939134541227", "14508225 48 18410005559452922573", "14840074 17 17988084520744293510", "14955137 171 18264777743198717483", "15081414 286 18193274328474591649", "15961568 22 18263076786116192620", "17357779 13 18341880918438555205", "1813 80 18200047242818095879", "19141452 34 17845935246485042615", "19301676 85 16757765815431360943", "200 152 17489868254084046114", "20600515 1 18197798758735240275", "21033650 10 13841377378663736158", "21041028 32 18337116778006312433", "21202864 24 18199199386526079833", "21236236 1 18343303630655558265", "21285901 2 18273502272963974518", "21641784 216 18335437780542940212", "22182313 1 17987777671533671856", "23175994 123 18262800787058539319", "23402539 116 18341891917876485695", "23557571 272 18408598162956960324", "23558518 356 18043257837895524514", "23559900 14 18188770681850091498", "23845131 108 17620488908899657625", "266924 87 18264481802460969351", "283562 15 18409165485155603003", "2871803 45 18411417311177169042", "314173 85 18410858793228765355", "350125 39 18272654567148352568", "5104073 3 18200589195309657050", "5969126 39 18341606018814006405", "59755656 520 18046625594740368916", "621550 34 18129370652939173984", "68521 5 18408601452954636941", "6913067 236 18130207363907685962", "7164475 11 18408610249200763780", "7399639 24 18200579419784632360", "81228 2 18408322155737589033", "9971528 1 18198336450223059011" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43988, 10, -2 }, { 1195, 10, -2 }, { 359, 10, -2 }, { 118, 10, -2 }, { 719, 10, -2 }, { 634, 10, -2 }, { 2, 10, -2 }, { -847, 10, -2 }, { -3, 10, -1 }, { -417, 10, -2 }, { -72, 10, -2 }, { -39, 10, -2 }, { -1, 10, -1 }, { 118, 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 { 943317, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 16, 18, 15, 11, 19, 5, 4, 6, 10, 20, 14, 12, 17, 3, 9, 2, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.04", "11 0.23", "12 0.03", "13 -0.15", "14 -0.15", "15 0.66", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 -0.15", "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 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.57", "5 -0.09", "6 0.14", "7 0.33", "8 0.06", "9 -0.18" } }, { 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 { 5, 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", "3 2 3 15 anion", "5 1 4 7 10 11 rings", "6 10 11 13 14 18 19 rings", "6 12 16 17 20 21 22 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }