PC-Compounds ::= { { id { id cid 6531 }, 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 }, element { s, s, s, s, p, p, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 5, 13, 6, 14, 5, 6, 9, 10, 11, 12, 13, 15, 14, 16, 17, 18, 19, 20, 14, 25, 26, 16, 27, 28, 29, 30, 21, 31, 32, 22, 33, 34, 23, 35, 36, 24, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 7, bottom 14, below 25, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 8, bottom 13, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 16072, 10, -4 }, { -16064, 10, -4 }, { 4878, 10, -3 }, { -48971, 10, -4 }, { 36468, 10, -4 }, { -36567, 10, -4 }, { 1351, 10, -3 }, { -1333, 10, -3 }, { 36936, 10, -4 }, { 41536, 10, -4 }, { -4153, 10, -3 }, { -37038, 10, -4 }, { 7629, 10, -4 }, { -7528, 10, -4 }, { 752, 10, -3 }, { -7261, 10, -4 }, { 33264, 10, -4 }, { 42875, 10, -4 }, { -42832, 10, -4 }, { -33447, 10, -4 }, { 34635, 10, -4 }, { 47691, 10, -4 }, { -47549, 10, -4 }, { -348, 10, -2 }, { 9526, 10, -4 }, { -9433, 10, -4 }, { 9207, 10, -4 }, { 12468, 10, -4 }, { -8948, 10, -4 }, { -1215, 10, -3 }, { 22928, 10, -4 }, { 39788, 10, -4 }, { 50096, 10, -4 }, { 33212, 10, -4 }, { -50093, 10, -4 }, { -33171, 10, -4 }, { -23131, 10, -4 }, { -40029, 10, -4 }, { 44926, 10, -4 }, { 28244, 10, -4 }, { 31872, 10, -4 }, { 40626, 10, -4 }, { 57307, 10, -4 }, { 4883, 10, -3 }, { -48656, 10, -4 }, { -57161, 10, -4 }, { -40441, 10, -4 }, { -32099, 10, -4 }, { -2835, 10, -3 }, { -45071, 10, -4 } }, y { { 5989, 10, -4 }, { -5968, 10, -4 }, { 4624, 10, -4 }, { -4764, 10, -4 }, { 69, 10, -3 }, { -766, 10, -4 }, { 3979, 10, -4 }, { -3803, 10, -4 }, { -15067, 10, -4 }, { 7091, 10, -4 }, { -7138, 10, -4 }, { 15002, 10, -4 }, { -1355, 10, -4 }, { 1462, 10, -4 }, { -1539, 10, -4 }, { 1778, 10, -4 }, { -25167, 10, -4 }, { 21131, 10, -4 }, { -21177, 10, -4 }, { 25084, 10, -4 }, { -38691, 10, -4 }, { 24201, 10, -4 }, { -24218, 10, -4 }, { 38624, 10, -4 }, { -12157, 10, -4 }, { 12262, 10, -4 }, { -12368, 10, -4 }, { 28, 10, -2 }, { 12607, 10, -4 }, { -2514, 10, -4 }, { -23618, 10, -4 }, { -24737, 10, -4 }, { 24952, 10, -4 }, { 2594, 10, -3 }, { -25031, 10, -4 }, { -25972, 10, -4 }, { 23544, 10, -4 }, { 24616, 10, -4 }, { -40302, 10, -4 }, { -39273, 10, -4 }, { -46735, 10, -4 }, { 20344, 10, -4 }, { 19331, 10, -4 }, { 34976, 10, -4 }, { -34992, 10, -4 }, { -19361, 10, -4 }, { -20328, 10, -4 }, { 46654, 10, -4 }, { 39242, 10, -4 }, { 40224, 10, -4 } }, z { { -12039, 10, -4 }, { -11899, 10, -4 }, { -24409, 10, -4 }, { -24285, 10, -4 }, { -9646, 10, -4 }, { -9616, 10, -4 }, { 1442, 10, -3 }, { 14531, 10, -4 }, { -5304, 10, -4 }, { 4524, 10, -4 }, { 4604, 10, -4 }, { -5313, 10, -4 }, { 2452, 10, -4 }, { 2493, 10, -4 }, { 26126, 10, -4 }, { 26167, 10, -4 }, { -14555, 10, -4 }, { 5977, 10, -4 }, { 6104, 10, -4 }, { -14617, 10, -4 }, { -7893, 10, -4 }, { 19997, 10, -4 }, { 20164, 10, -4 }, { -7982, 10, -4 }, { 2372, 10, -4 }, { 236, 10, -3 }, { 26213, 10, -4 }, { 34863, 10, -4 }, { 26206, 10, -4 }, { 3496, 10, -3 }, { -17781, 10, -4 }, { -2332, 10, -3 }, { -1292, 10, -4 }, { 4208, 10, -4 }, { -1106, 10, -4 }, { 4284, 10, -4 }, { -17907, 10, -4 }, { -23336, 10, -4 }, { -4516, 10, -4 }, { 981, 10, -4 }, { -14767, 10, -4 }, { 27422, 10, -4 }, { 21924, 10, -4 }, { 2147, 10, -3 }, { 21674, 10, -4 }, { 22143, 10, -4 }, { 27532, 10, -4 }, { -14896, 10, -4 }, { 846, 10, -4 }, { -454, 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 "0000198300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 158678, 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 { 15227, 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 { "10090160 65 17774440624302042840", "12553582 1 16487260928201931063", "12596599 1 17530967968992232911", "12616971 3 16702315554630103836", "12788726 201 17387426837317478979", "13583140 156 18272370858382069966", "14251757 17 18411418371432158756", "17349148 13 15647326476561285456", "20645477 70 17275384322368226548", "235170 7 18411699915128346139", "23557571 272 17968667115101096891", "23559900 14 18115026303815533310", "268830 7 16916794006141421987", "633830 44 17386861512247435452", "7399639 24 18267304407627886004" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48179, 10, -2 }, { 1224, 10, -2 }, { 356, 10, -2 }, { 28, 10, -1 }, { 8, 10, -2 }, { 2, 10, -2 }, { 95, 10, -2 }, { -1, 10, -2 }, { -325, 10, -2 }, { 0, 10, 0 }, { -53, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 402, 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 { 83817, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3216, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 146, 156, 60, 182, 81, 103, 53, 129, 136, 23, 106, 126, 9, 50, 104, 62, 80, 45, 134, 183, 133, 4, 164, 87, 135, 150, 66, 176, 70, 78, 63, 115, 184, 152, 47, 180, 51, 141, 165, 130, 61, 16, 153, 82, 116, 120, 11, 128, 132, 177, 7, 138, 10, 178, 25, 125, 110, 89, 90, 175, 109, 163, 71, 108, 162, 39, 86, 49, 30, 68, 29, 137, 155, 143, 54, 38, 111, 95, 174, 92, 142, 69, 27, 98, 186, 22, 131, 97, 102, 118, 173, 147, 121, 123, 119, 88, 160, 169, 140, 101, 151, 113, 84, 77, 185, 159, 124, 79, 144, 2, 3, 161, 99, 35, 6, 14, 32, 52, 57, 122, 42, 72, 149, 85, 43, 67, 44, 105, 179, 148, 139, 171, 58, 168, 170, 93, 145, 31, 40, 167, 76, 15, 154, 158, 46, 117, 172, 41, 48, 21, 59, 114, 83, 112, 107, 65, 100, 5, 74, 166, 19, 56, 55, 34, 181, 37, 187, 91, 96, 20, 157, 127, 18, 24, 64, 26, 75, 73, 13, 33, 17, 8, 28, 36, 12, 94 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.48", "10 -0.55", "11 -0.55", "12 -0.55", "13 0.51", "14 0.51", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.28", "2 -0.48", "20 0.28", "3 -0.68", "4 -0.68", "5 1.47", "6 1.47", "7 -0.56", "8 -0.56", "9 -0.55" } }, { 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 { 132, 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 { "3", "1 7 acceptor", "1 8 acceptor", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }