PC-Compounds ::= { { id { id cid 457869 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18 }, aid2 { 16, 18, 17, 18, 16, 17, 6, 7, 19, 20, 8, 21, 22, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 17, 39, 40, 41, 42 }, order { single, single, single, single, double, 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, 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 }, conformers { { x { { 1806, 10, -3 }, { 27216, 10, -4 }, { 9522, 10, -4 }, { 26513, 10, -4 }, { -29516, 10, -4 }, { -33462, 10, -4 }, { -2675, 10, -3 }, { -35847, 10, -4 }, { -14378, 10, -4 }, { -23149, 10, -4 }, { -1307, 10, -4 }, { -14238, 10, -4 }, { 10815, 10, -4 }, { -2072, 10, -4 }, { 24049, 10, -4 }, { 9044, 10, -4 }, { 25999, 10, -4 }, { 295, 10, -2 }, { -37758, 10, -4 }, { -20857, 10, -4 }, { -25957, 10, -4 }, { -42761, 10, -4 }, { -25627, 10, -4 }, { -35517, 10, -4 }, { -41011, 10, -4 }, { -42672, 10, -4 }, { -13896, 10, -4 }, { -15427, 10, -4 }, { -26221, 10, -4 }, { -17486, 10, -4 }, { -1469, 10, -4 }, { -353, 10, -4 }, { -10964, 10, -4 }, { -2016, 10, -3 }, { 1057, 10, -3 }, { 10203, 10, -4 }, { 1712, 10, -4 }, { -4524, 10, -4 }, { 24676, 10, -4 }, { 32476, 10, -4 }, { 32809, 10, -4 }, { 37653, 10, -4 } }, y { { -20161, 10, -4 }, { 1771, 10, -4 }, { -18887, 10, -4 }, { 6791, 10, -4 }, { 11611, 10, -4 }, { 2214, 10, -4 }, { 25937, 10, -4 }, { -12175, 10, -4 }, { 27648, 10, -4 }, { -19852, 10, -4 }, { 23991, 10, -4 }, { -23137, 10, -4 }, { 26461, 10, -4 }, { -31474, 10, -4 }, { 24275, 10, -4 }, { -22854, 10, -4 }, { 10038, 10, -4 }, { -12195, 10, -4 }, { 11928, 10, -4 }, { 7742, 10, -4 }, { 2342, 10, -4 }, { 5941, 10, -4 }, { 32323, 10, -4 }, { 29693, 10, -4 }, { -1767, 10, -3 }, { -12055, 10, -4 }, { 38156, 10, -4 }, { 21764, 10, -4 }, { -2926, 10, -3 }, { -14301, 10, -4 }, { 13441, 10, -4 }, { 29926, 10, -4 }, { -13947, 10, -4 }, { -28826, 10, -4 }, { 36788, 10, -4 }, { 19922, 10, -4 }, { -3682, 10, -3 }, { -3918, 10, -3 }, { 30835, 10, -4 }, { 26928, 10, -4 }, { -14218, 10, -4 }, { -15308, 10, -4 } }, z { { -8041, 10, -4 }, { -7041, 10, -4 }, { 13387, 10, -4 }, { 155, 10, -2 }, { 7323, 10, -4 }, { -4109, 10, -4 }, { 2642, 10, -4 }, { 596, 10, -4 }, { -6248, 10, -4 }, { 4477, 10, -4 }, { 835, 10, -4 }, { -756, 10, -3 }, { -8192, 10, -4 }, { -366, 10, -3 }, { -905, 10, -4 }, { 1822, 10, -4 }, { 3709, 10, -4 }, { -4536, 10, -4 }, { 14563, 10, -4 }, { 12766, 10, -4 }, { -12055, 10, -4 }, { -8588, 10, -4 }, { 11494, 10, -4 }, { -2777, 10, -4 }, { -7374, 10, -4 }, { 9183, 10, -4 }, { -9376, 10, -4 }, { -15428, 10, -4 }, { 9218, 10, -4 }, { 12019, 10, -4 }, { 3767, 10, -4 }, { 10007, 10, -4 }, { -12538, 10, -4 }, { -14832, 10, -4 }, { -11876, 10, -4 }, { -16975, 10, -4 }, { -12461, 10, -4 }, { 3732, 10, -4 }, { 7858, 10, -4 }, { -7392, 10, -4 }, { 5724, 10, -4 }, { -11141, 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 "0006FC8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 139565, 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 { 10149, 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 { "10498660 4 18410851101237893207", "10616163 171 18265901435112477157", "12038231 1 18410578366266194941", "12539773 59 17271464696532934111", "12553582 1 17690560780009299189", "13122387 1 17185597910422277965", "14081887 123 17551785249916181401", "14178342 30 18339916009334418600", "1420 336 17833831951334755961", "14251705 54 18264776639143741105", "14251745 187 18411705365737334928", "17093844 170 18338789014178909313", "192875 21 17477177888413050918", "19930381 70 15169388945587300630", "20905425 154 18413674599547036967", "238 59 17543039322496541085", "3014063 31 18411136927132194573", "3052486 1 18334856117616845980", "3524813 1 18201434779020998507", "44154327 71 18266180728345742379", "59345606 82 18195247719875341895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34695, 10, -2 }, { 568, 10, -2 }, { 466, 10, -2 }, { 101, 10, -2 }, { 118, 10, -2 }, { 12, 10, -2 }, { -18, 10, -2 }, { 72, 10, -2 }, { -33, 10, -2 }, { 51, 10, -2 }, { 59, 10, -2 }, { -31, 10, -2 }, { -7, 10, -2 }, { -8, 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 { 666058, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2085, 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 "2012.02.08" }, value ivec { 1, 81, 84, 52, 3, 65, 82, 74, 79, 50, 75, 60, 36, 21, 78, 32, 7, 4, 29, 25, 69, 15, 77, 53, 63, 48, 12, 68, 56, 70, 44, 2, 49, 14, 62, 61, 43, 5, 39, 38, 45, 17, 51, 23, 41, 16, 18, 22, 31, 40, 13, 34, 46, 28, 73, 58, 26, 57, 59, 27, 66, 11, 47, 9, 30, 83, 37, 33, 10, 76, 42, 19, 24, 72, 6, 54, 8, 55, 80, 71, 20, 67, 35, 64 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.43", "14 0.06", "15 0.06", "16 0.66", "17 0.66", "18 0.56", "2 -0.43", "3 -0.57", "4 -0.57" } }, { 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 { 28, 10, -1 } }, { 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 { "2", "1 3 acceptor", "1 4 acceptor" } } }, count { heavy-atom 18, 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 1 } } }