PC-Compounds ::= { { id { id cid 6449793 }, 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, 49, 50, 51, 52, 53, 54, 55 }, element { o, o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 17, 18, 19, 19, 19, 19, 20, 21, 21, 22 }, aid2 { 4, 35, 23, 55, 23, 5, 6, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 31, 32, 33, 10, 34, 13, 36, 12, 14, 37, 38, 15, 39, 40, 16, 41, 42, 23, 43, 44, 18, 45, 20, 46, 18, 21, 47, 48, 49, 20, 22, 50, 51, 52, 22, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity any, type tetrahedral }, planar { left 9, ltop 7, lbottom 34, right 10, rtop 36, rbottom 13, parity opposite, type planar }, planar { left 15, ltop 12, lbottom 45, right 18, rtop 49, rbottom 17, parity opposite, type planar }, planar { left 16, ltop 13, lbottom 46, right 20, rtop 52, rbottom 19, parity opposite, type planar }, planar { left 21, ltop 17, lbottom 53, right 22, rtop 54, rbottom 19, parity opposite, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 34524, 10, -4 }, { -12519, 10, -4 }, { -13947, 10, -4 }, { 32317, 10, -4 }, { 41967, 10, -4 }, { 34474, 10, -4 }, { 40675, 10, -4 }, { 25054, 10, -4 }, { 27065, 10, -4 }, { 18219, 10, -4 }, { -2831, 10, -4 }, { -17026, 10, -4 }, { 4623, 10, -4 }, { -1226, 10, -4 }, { -21857, 10, -4 }, { -6201, 10, -4 }, { -37161, 10, -4 }, { -32276, 10, -4 }, { -25966, 10, -4 }, { -14737, 10, -4 }, { -35627, 10, -4 }, { -27632, 10, -4 }, { -9912, 10, -4 }, { 21926, 10, -4 }, { 52301, 10, -4 }, { 40472, 10, -4 }, { 32914, 10, -4 }, { 44779, 10, -4 }, { 48094, 10, -4 }, { 43104, 10, -4 }, { 26115, 10, -4 }, { 14618, 10, -4 }, { 27313, 10, -4 }, { 24203, 10, -4 }, { 43771, 10, -4 }, { 21147, 10, -4 }, { -122, 10, -4 }, { 4264, 10, -4 }, { -17132, 10, -4 }, { -23983, 10, -4 }, { 446, 10, -3 }, { 2701, 10, -4 }, { 9182, 10, -4 }, { -3452, 10, -4 }, { -16447, 10, -4 }, { -6977, 10, -4 }, { -47781, 10, -4 }, { -31982, 10, -4 }, { -3768, 10, -3 }, { -24429, 10, -4 }, { -35287, 10, -4 }, { -13662, 10, -4 }, { -41439, 10, -4 }, { -21721, 10, -4 }, { -18024, 10, -4 } }, y { { -424, 10, -3 }, { 3644, 10, -4 }, { 26107, 10, -4 }, { 4658, 10, -4 }, { 134, 10, -3 }, { 19012, 10, -4 }, { -12958, 10, -4 }, { 22656, 10, -4 }, { -15815, 10, -4 }, { -25079, 10, -4 }, { 30209, 10, -4 }, { 32496, 10, -4 }, { -27908, 10, -4 }, { 17202, 10, -4 }, { 21588, 10, -4 }, { -25568, 10, -4 }, { 2755, 10, -4 }, { 13619, 10, -4 }, { -33885, 10, -4 }, { -35102, 10, -4 }, { -10798, 10, -4 }, { -20411, 10, -4 }, { 1648, 10, -3 }, { 344, 10, -3 }, { 2586, 10, -4 }, { 8488, 10, -4 }, { 26014, 10, -4 }, { 20307, 10, -4 }, { -14415, 10, -4 }, { -20161, 10, -4 }, { 33251, 10, -4 }, { 20803, 10, -4 }, { 16837, 10, -4 }, { -9497, 10, -4 }, { -3256, 10, -4 }, { -31452, 10, -4 }, { 3872, 10, -3 }, { 30173, 10, -4 }, { 41902, 10, -4 }, { 33941, 10, -4 }, { -38243, 10, -4 }, { -21472, 10, -4 }, { 16226, 10, -4 }, { 8629, 10, -4 }, { 20256, 10, -4 }, { -15487, 10, -4 }, { 4461, 10, -4 }, { 3172, 10, -4 }, { 15006, 10, -4 }, { -41295, 10, -4 }, { -36745, 10, -4 }, { -45055, 10, -4 }, { -1277, 10, -3 }, { -18462, 10, -4 }, { 3153, 10, -4 } }, z { { -20563, 10, -4 }, { 27277, 10, -4 }, { 30057, 10, -4 }, { -9652, 10, -4 }, { 1825, 10, -4 }, { -1458, 10, -3 }, { 7264, 10, -4 }, { -25984, 10, -4 }, { 12938, 10, -4 }, { 8927, 10, -4 }, { 3392, 10, -4 }, { -1976, 10, -4 }, { 1462, 10, -3 }, { 11336, 10, -4 }, { -11065, 10, -4 }, { 4454, 10, -4 }, { -17391, 10, -4 }, { -8268, 10, -4 }, { -9574, 10, -4 }, { 387, 10, -4 }, { -11121, 10, -4 }, { -15994, 10, -4 }, { 23691, 10, -4 }, { -6422, 10, -4 }, { -1661, 10, -4 }, { 10017, 10, -4 }, { -629, 10, -3 }, { -18105, 10, -4 }, { 15206, 10, -4 }, { -637, 10, -4 }, { -28514, 10, -4 }, { -23291, 10, -4 }, { -34978, 10, -4 }, { 21337, 10, -4 }, { -23405, 10, -4 }, { 587, 10, -4 }, { 9761, 10, -4 }, { -4944, 10, -4 }, { -7622, 10, -4 }, { 6374, 10, -4 }, { 18277, 10, -4 }, { 23284, 10, -4 }, { 14626, 10, -4 }, { 4901, 10, -4 }, { -204, 10, -2 }, { 487, 10, -4 }, { -19515, 10, -4 }, { -27054, 10, -4 }, { 1069, 10, -4 }, { -17512, 10, -4 }, { -4535, 10, -4 }, { 4677, 10, -4 }, { -2139, 10, -4 }, { -2491, 10, -3 }, { 3538, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00626A8100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92091, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10708813 3 18046336440609786622", "13761468 95 16090988408563608556", "13947920 24 16818006438730670924", "14251757 17 18125711541996310897", "14289585 56 17325215026620598942", "15322687 12 18189031201649599895", "20764821 26 16965192571034573206", "238 59 17822297864138454076", "35225 105 17760981415965593973", "463206 1 18408879642075930124", "469060 322 16881629545573910155" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 726, 10, -2 }, { 512, 10, -2 }, { 27, 10, -1 }, { 391, 10, -2 }, { 111, 10, -2 }, { -116, 10, -2 }, { 9, 10, -1 }, { 436, 10, -2 }, { -232, 10, -2 }, { -47, 10, -2 }, { -3, 10, -2 }, { -172, 10, -2 }, { -264, 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 { 86089, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2796, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 27, 21, 57, 22, 38, 34, 43, 15, 49, 82, 3, 45, 14, 60, 39, 69, 23, 74, 26, 5, 31, 80, 83, 8, 71, 67, 41, 44, 32, 59, 66, 55, 35, 24, 56, 18, 65, 13, 62, 37, 77, 50, 53, 52, 76, 25, 78, 29, 10, 20, 28, 42, 68, 73, 40, 19, 54, 7, 33, 46, 64, 61, 12, 81, 9, 30, 72, 36, 70, 2, 58, 17, 63, 4, 75, 79, 48, 6, 84, 16, 11, 47 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.68", "10 -0.29", "12 0.14", "13 0.28", "14 0.06", "15 -0.29", "16 -0.29", "17 0.28", "18 -0.29", "19 0.28", "2 -0.65", "20 -0.29", "21 -0.29", "22 -0.29", "23 0.66", "3 -0.57", "34 0.15", "35 0.4", "36 0.15", "4 0.28", "45 0.15", "46 0.15", "49 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.5", "7 0.14", "9 -0.29" } }, { 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 { 14, 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 8 hydrophobe", "3 2 3 23 anion", "4 11 12 14 15 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }