PC-Compounds ::= { { id { id cid 69420 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 9, 27, 10, 28, 4, 5, 11, 12, 6, 13, 14, 7, 15, 16, 8, 17, 18, 9, 19, 20, 10, 21, 22, 23, 24, 25, 26 }, order { 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 }, conformers { { x { { 55848, 10, -4 }, { -55905, 10, -4 }, { 6333, 10, -4 }, { -6527, 10, -4 }, { 1906, 10, -3 }, { -18918, 10, -4 }, { 31904, 10, -4 }, { -31795, 10, -4 }, { 44273, 10, -4 }, { -44272, 10, -4 }, { 6274, 10, -4 }, { 6556, 10, -4 }, { -6629, 10, -4 }, { -674, 10, -3 }, { 19043, 10, -4 }, { 1891, 10, -3 }, { -18796, 10, -4 }, { -18711, 10, -4 }, { 3216, 10, -3 }, { 32112, 10, -4 }, { -32174, 10, -4 }, { -31855, 10, -4 }, { 44485, 10, -4 }, { 44682, 10, -4 }, { -44463, 10, -4 }, { -44696, 10, -4 }, { 55733, 10, -4 }, { -5554, 10, -3 } }, y { { 3099, 10, -4 }, { -3026, 10, -4 }, { 3981, 10, -4 }, { -4308, 10, -4 }, { -4534, 10, -4 }, { 4681, 10, -4 }, { 373, 10, -3 }, { -3609, 10, -4 }, { -5139, 10, -4 }, { 5123, 10, -4 }, { 10421, 10, -4 }, { 10629, 10, -4 }, { -10546, 10, -4 }, { -11076, 10, -4 }, { -10822, 10, -4 }, { -11329, 10, -4 }, { 11346, 10, -4 }, { 11024, 10, -4 }, { 9866, 10, -4 }, { 10788, 10, -4 }, { -9921, 10, -4 }, { -10521, 10, -4 }, { -11027, 10, -4 }, { -12006, 10, -4 }, { 11233, 10, -4 }, { 11821, 10, -4 }, { 8081, 10, -4 }, { -8841, 10, -4 } }, z { { 51, 10, -4 }, { 134, 10, -4 }, { 12, 10, -4 }, { -347, 10, -4 }, { 135, 10, -4 }, { -142, 10, -4 }, { -253, 10, -4 }, { -208, 10, -4 }, { 292, 10, -4 }, { 327, 10, -4 }, { 8893, 10, -4 }, { -8713, 10, -4 }, { -9365, 10, -4 }, { 8279, 10, -4 }, { 9125, 10, -4 }, { -8477, 10, -4 }, { -885, 10, -3 }, { 8803, 10, -4 }, { -9344, 10, -4 }, { 8143, 10, -4 }, { -9175, 10, -4 }, { 8313, 10, -4 }, { 9513, 10, -4 }, { -8222, 10, -4 }, { 9409, 10, -4 }, { -8317, 10, -4 }, { -8299, 10, -4 }, { 7919, 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 "00010F2C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 8868, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "11062470 55 18411419505303537826", "14123238 8 18410573980856483860", "17834072 33 18342738563014215172", "17834076 25 18410575084673647906", "187816 3 15482672381367088639", "20645477 70 18201160932444691526", "20719005 15 18410293605407244708", "22485316 2 18410008831975070834", "23402539 116 18410848867411404527", "366044 4 18407759239769502547", "42788 4 18411136931005142432" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19406, 10, -2 }, { 1249, 10, -2 }, { 78, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -2 }, { -13, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -2, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 341063, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1275, 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, 155, 73, 91, 141, 193, 23, 38, 119, 163, 27, 158, 6, 174, 7, 142, 162, 184, 32, 2, 14, 160, 172, 121, 130, 57, 46, 111, 36, 200, 194, 180, 128, 78, 169, 8, 192, 34, 133, 191, 88, 17, 167, 74, 154, 41, 183, 18, 72, 182, 22, 9, 92, 134, 86, 15, 201, 190, 124, 65, 28, 16, 185, 19, 157, 26, 179, 146, 136, 50, 144, 12, 156, 123, 97, 3, 21, 168, 132, 120, 68, 96, 153, 81, 42, 39, 159, 178, 47, 104, 59, 90, 94, 161, 71, 196, 101, 66, 105, 87, 143, 30, 175, 177, 63, 48, 85, 54, 20, 187, 189, 127, 89, 13, 62, 145, 98, 181, 60, 188, 131, 49, 197, 203, 10, 118, 173, 80, 149, 100, 61, 166, 114, 151, 75, 29, 31, 186, 37, 139, 93, 77, 5, 202, 152, 176, 79, 195, 44, 69, 125, 25, 170, 103, 112, 24, 83, 43, 107, 198, 137, 67, 165, 102, 99, 95, 4, 113, 140, 122, 199, 138, 40, 147, 171, 164, 150, 115, 11, 35, 53, 52, 76, 129, 148, 109, 45, 55, 82, 135, 64, 70, 110, 56, 51, 84, 126, 58, 106, 108, 33, 116, 117 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.68", "10 0.28", "2 -0.68", "27 0.4", "28 0.4", "9 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 7, 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 { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "3 3 5 7 hydrophobe", "3 4 6 8 hydrophobe" } } }, count { heavy-atom 10, 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 } } }