PC-Compounds ::= { { id { id cid 8172 }, 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 }, element { o, o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 5, 7, 6, 8, 9, 23, 10, 24, 6, 11, 12, 13, 14, 9, 15, 16, 10, 17, 18, 19, 20, 21, 22 }, order { 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 }, conformers { { x { { 17763, 10, -4 }, { -17775, 10, -4 }, { 53545, 10, -4 }, { -53543, 10, -4 }, { 6155, 10, -4 }, { -6153, 10, -4 }, { 29653, 10, -4 }, { -29649, 10, -4 }, { 41658, 10, -4 }, { -41656, 10, -4 }, { 6061, 10, -4 }, { 6114, 10, -4 }, { -6065, 10, -4 }, { -6118, 10, -4 }, { 29854, 10, -4 }, { 29977, 10, -4 }, { -29886, 10, -4 }, { -2998, 10, -3 }, { 4152, 10, -3 }, { 4177, 10, -3 }, { -41454, 10, -4 }, { -41707, 10, -4 }, { 53423, 10, -4 }, { -61024, 10, -4 } }, y { { 3768, 10, -4 }, { -3763, 10, -4 }, { -2577, 10, -4 }, { 2569, 10, -4 }, { -4423, 10, -4 }, { 4437, 10, -4 }, { -4039, 10, -4 }, { 4034, 10, -4 }, { 5225, 10, -4 }, { -5232, 10, -4 }, { -10948, 10, -4 }, { -10845, 10, -4 }, { 1096, 10, -3 }, { 10856, 10, -4 }, { -10322, 10, -4 }, { -10689, 10, -4 }, { 1032, 10, -3 }, { 10683, 10, -4 }, { 12065, 10, -4 }, { 11342, 10, -4 }, { -11953, 10, -4 }, { -11394, 10, -4 }, { -7655, 10, -4 }, { -3642, 10, -4 } }, z { { -187, 10, -4 }, { -187, 10, -4 }, { 332, 10, -4 }, { 333, 10, -4 }, { -84, 10, -4 }, { -84, 10, -4 }, { 31, 10, -4 }, { 3, 10, -3 }, { -91, 10, -4 }, { -92, 10, -4 }, { -8899, 10, -4 }, { 8807, 10, -4 }, { -89, 10, -2 }, { 8809, 10, -4 }, { 9018, 10, -4 }, { -8684, 10, -4 }, { 9015, 10, -4 }, { -8686, 10, -4 }, { 8459, 10, -4 }, { -9169, 10, -4 }, { 8551, 10, -4 }, { -9144, 10, -4 }, { 8624, 10, -4 }, { 246, 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 "00001FEC00000009" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 146024, 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 { 30449, 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 18040716969681563525", "14123238 8 18410575088958046252", "17834072 33 18200874088130625909", "17834076 25 18409730659748784203", "18342897 14 18131070433000556705", "20645477 70 18201160932370832022", "20719005 15 18410292514722915364", "22485316 2 18410290311426070863", "23402539 116 18343014502263280685", "366044 4 18410292518786300378", "42788 4 18410856564145818405" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 18232, 10, -2 }, { 117, 10, -1 }, { 75, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 12, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 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 { 323865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 119, 10, 0 } } } } }, 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 { 9, 95, 122, 104, 112, 76, 147, 72, 16, 87, 27, 117, 148, 100, 8, 5, 75, 71, 136, 7, 126, 69, 1, 45, 119, 108, 48, 47, 134, 70, 6, 64, 84, 3, 133, 143, 88, 22, 86, 41, 83, 120, 18, 111, 142, 96, 89, 140, 118, 34, 15, 90, 36, 145, 121, 97, 138, 2, 102, 29, 30, 51, 56, 40, 149, 73, 129, 130, 20, 103, 125, 77, 46, 113, 21, 114, 137, 17, 19, 78, 38, 81, 94, 14, 109, 74, 50, 31, 124, 28, 39, 54, 146, 10, 139, 141, 98, 42, 59, 61, 66, 24, 127, 32, 57, 55, 105, 35, 106, 91, 116, 52, 13, 68, 110, 4, 33, 65, 53, 63, 107, 67, 43, 144, 25, 60, 92, 132, 80, 49, 11, 101, 128, 26, 12, 123, 85, 23, 62, 58, 37, 93, 135, 82, 131, 115, 44, 99, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.56", "10 0.28", "2 -0.56", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 0.28", "6 0.28", "7 0.28", "8 0.28", "9 0.28" } }, { 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 { 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor" } } }, 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 } } }