PC-Compound ::= { id { id cid 5984 }, 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, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12 }, aid2 { 7, 18, 8, 21, 9, 22, 10, 23, 11, 12, 24, 8, 9, 13, 10, 14, 11, 15, 16, 17, 12, 19, 20 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 9, bottom 8, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 7, bottom 10, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 3, top 7, bottom 11, below 15, parity clockwise, 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 }, conformers { { x { { -3508, 10, -4 }, { -21229, 10, -4 }, { 3999, 10, -4 }, { -42737, 10, -4 }, { 27917, 10, -4 }, { 38346, 10, -4 }, { -498, 10, -3 }, { -19435, 10, -4 }, { 5984, 10, -4 }, { -29638, 10, -4 }, { 2033, 10, -3 }, { 24951, 10, -4 }, { -3271, 10, -4 }, { -21596, 10, -4 }, { 5128, 10, -4 }, { -28919, 10, -4 }, { -28443, 10, -4 }, { -7717, 10, -4 }, { 24381, 10, -4 }, { 18696, 10, -4 }, { -19237, 10, -4 }, { 4087, 10, -4 }, { -48996, 10, -4 }, { 38537, 10, -4 } }, y { { 2852, 10, -4 }, { -967, 10, -4 }, { -19832, 10, -4 }, { 3477, 10, -4 }, { -10026, 10, -4 }, { 13519, 10, -4 }, { 2331, 10, -4 }, { -1555, 10, -4 }, { -6447, 10, -4 }, { 7835, 10, -4 }, { -2421, 10, -4 }, { 11234, 10, -4 }, { 12533, 10, -4 }, { -11825, 10, -4 }, { -6492, 10, -4 }, { 7765, 10, -4 }, { 18081, 10, -4 }, { 11026, 10, -4 }, { 11623, 10, -4 }, { 1907, 10, -3 }, { 8101, 10, -4 }, { -19817, 10, -4 }, { 964, 10, -3 }, { 13937, 10, -4 } }, z { { 16168, 10, -4 }, { -15767, 10, -4 }, { 163, 10, -4 }, { 1329, 10, -4 }, { 5184, 10, -4 }, { -1667, 10, -4 }, { 2008, 10, -4 }, { -1619, 10, -4 }, { -4216, 10, -4 }, { 4823, 10, -4 }, { -847, 10, -4 }, { -556, 10, -3 }, { -1665, 10, -4 }, { 153, 10, -3 }, { -15135, 10, -4 }, { 15733, 10, -4 }, { 1148, 10, -4 }, { 1932, 10, -3 }, { -16468, 10, -4 }, { -1228, 10, -4 }, { -18659, 10, -4 }, { 989, 10, -3 }, { 5499, 10, -4 }, { 8047, 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 "0000176000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 148267, 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 { 55858, 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 { "10219947 1 18259706679105643821", "10857977 72 15647061456026330781", "12251169 10 14346077581156446260", "12932764 1 17385438795719614274", "14325111 11 18409451396669739967", "15310529 11 18341612560571437217", "15775835 57 18343023310977726820", "170605 34 18341619195779048951", "18186145 218 18411136926699554526", "20645464 45 16660360411259445224", "20645476 183 17703790348838210055", "20711985 344 13253979848264163674", "20871999 31 16271639109051498853", "21119208 17 17060347326849160756", "21293036 1 16917071070392623369", "21499 59 18410854390739347150", "228727 97 17489598835037837440", "23211744 41 17385720270780590995", "23402539 116 16515958268129347903", "23552423 10 17773044050770881839", "5084963 1 18059013874308216274", "528886 8 18411135861458162993", "57812782 119 16515402967153822125" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 21174, 10, -2 }, { 602, 10, -2 }, { 128, 10, -2 }, { 102, 10, -2 }, { 145, 10, -2 }, { 31, 10, -2 }, { 0, 10, 0 }, { -226, 10, -2 }, { -19, 10, -2 }, { -91, 10, -2 }, { 0, 10, 0 }, { 36, 10, -2 }, { -4, 10, -2 }, { -43, 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 { 401786, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1299, 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, 113, 63, 77, 90, 29, 4, 106, 81, 93, 21, 64, 52, 13, 83, 56, 43, 8, 42, 66, 103, 107, 5, 100, 94, 3, 50, 31, 73, 86, 47, 17, 23, 20, 91, 110, 10, 14, 22, 61, 104, 7, 97, 85, 105, 45, 44, 95, 6, 59, 69, 87, 70, 16, 74, 41, 78, 33, 99, 46, 112, 114, 49, 12, 25, 51, 101, 89, 109, 18, 35, 28, 96, 2, 62, 27, 57, 108, 65, 36, 39, 72, 9, 98, 79, 55, 84, 58, 30, 88, 24, 11, 102, 38, 32, 34, 26, 37, 71, 40, 19, 48, 82, 53, 80, 67, 60, 54, 15, 111, 68, 76, 92, 75 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "17", "1 -0.68", "10 0.28", "11 0.45", "12 0.34", "18 0.4", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.68", "7 0.28", "8 0.28", "9 0.34" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor" } } }, count { heavy-atom 12, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }