PC-Compounds ::= { { id { id cid 1195 }, 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 }, element { p, p, o, o, o, o, o, o, o, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 5, 7, 8, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 3, 4, 5, 6, 4, 7, 8, 9, 11, 24, 25, 26, 11, 12, 15, 16, 17, 18, 13, 14, 19, 20, 21, 22, 23 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6301, 10, -4 }, { 26469, 10, -4 }, { -6066, 10, -4 }, { 18008, 10, -4 }, { 1713, 10, -4 }, { 10432, 10, -4 }, { 37424, 10, -4 }, { 35132, 10, -4 }, { 18201, 10, -4 }, { -22511, 10, -4 }, { -10889, 10, -4 }, { -34331, 10, -4 }, { -40799, 10, -4 }, { -39083, 10, -4 }, { -18902, 10, -4 }, { -25811, 10, -4 }, { -2818, 10, -4 }, { -13892, 10, -4 }, { -50099, 10, -4 }, { -43267, 10, -4 }, { -34128, 10, -4 }, { -34507, 10, -4 }, { -4765, 10, -3 }, { -444, 10, -3 }, { 43343, 10, -4 }, { 40597, 10, -4 } }, y { { 13431, 10, -4 }, { -7956, 10, -4 }, { 3174, 10, -4 }, { 4598, 10, -4 }, { 23336, 10, -4 }, { 2044, 10, -3 }, { -10517, 10, -4 }, { -1506, 10, -4 }, { -19901, 10, -4 }, { -12996, 10, -4 }, { -4065, 10, -4 }, { -5266, 10, -4 }, { 4676, 10, -4 }, { -7448, 10, -4 }, { -20064, 10, -4 }, { -18962, 10, -4 }, { -10294, 10, -4 }, { 2932, 10, -4 }, { 8682, 10, -4 }, { -43, 10, -4 }, { 13144, 10, -4 }, { -14727, 10, -4 }, { -1985, 10, -4 }, { 30696, 10, -4 }, { -18309, 10, -4 }, { -7409, 10, -4 } }, z { { -115, 10, -3 }, { 3, 10, -4 }, { -2885, 10, -4 }, { 5656, 10, -4 }, { 10789, 10, -4 }, { -13768, 10, -4 }, { 11606, 10, -4 }, { -12022, 10, -4 }, { -3739, 10, -4 }, { 4125, 10, -4 }, { 8359, 10, -4 }, { -1275, 10, -4 }, { 7938, 10, -4 }, { -13638, 10, -4 }, { -3456, 10, -4 }, { 12714, 10, -4 }, { 12337, 10, -4 }, { 16221, 10, -4 }, { 3762, 10, -4 }, { 17504, 10, -4 }, { 9818, 10, -4 }, { -20253, 10, -4 }, { -17442, 10, -4 }, { 8742, 10, -4 }, { 10913, 10, -4 }, { -17634, 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 "000004AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -364488, 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 { 30495, 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 { "10130415 120 18410014342565584065", "12932764 1 17773047568870972705", "14251717 144 18343012324351286839", "17834072 14 18131062740671918673", "18186145 218 18041277759651504995", "18511873 20 18407763629615917073", "20201158 50 18335138687098489362", "20339313 130 18041286538401510909", "20645477 70 18336548312639688951", "20671657 53 18040438780323419964", "20711985 327 18273492381601193042", "23402539 116 18263353720779078346", "23526113 38 17603595135559505891", "23598291 2 17916872442906492861", "3248919 1 18263358265059809545", "58051976 100 18201999967422585767", "581208 293 18131066048013157034", "7364860 26 18268151044276622121", "74978 22 18187929546780408251", "81228 2 18120102688565283000", "9882013 296 12679173947033754287" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25473, 10, -2 }, { 727, 10, -2 }, { 191, 10, -2 }, { 122, 10, -2 }, { 254, 10, -2 }, { 75, 10, -2 }, { 21, 10, -2 }, { -263, 10, -2 }, { 5, 10, -1 }, { -92, 10, -2 }, { 0, 10, 0 }, { 5, 10, -2 }, { 17, 10, -2 }, { -6, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45504, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1657, 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, 77, 69, 50, 31, 59, 25, 15, 3, 8, 41, 48, 42, 23, 64, 71, 51, 9, 18, 11, 60, 78, 46, 27, 76, 57, 56, 17, 70, 63, 49, 52, 4, 30, 66, 13, 35, 12, 14, 58, 75, 44, 32, 10, 34, 26, 61, 7, 28, 65, 53, 20, 62, 36, 73, 22, 37, 67, 24, 74, 33, 43, 39, 45, 16, 72, 19, 55, 47, 2, 54, 68, 21, 29, 6, 5, 38, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 1.51", "10 0.14", "11 0.28", "12 -0.28", "13 0.14", "14 -0.3", "2 1.51", "22 0.15", "23 0.15", "24 0.5", "25 0.5", "26 0.5", "3 -0.55", "4 -0.54", "5 -0.77", "6 -0.7", "7 -0.77", "8 -0.77", "9 -0.7" } }, { 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 { 6, 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 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 2 7 8 9 anion" } } }, count { heavy-atom 14, 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 } } }