PC-Compounds ::= { { id { id cid 165055 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 5, 29, 10, 15, 13, 16, 6, 11, 12, 6, 7, 17, 18, 19, 8, 9, 10, 20, 14, 21, 13, 22, 23, 24, 25, 26, 27, 14, 28, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 17, 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 }, conformers { { x { { -2157, 10, -3 }, { 23872, 10, -4 }, { 33993, 10, -4 }, { -28108, 10, -4 }, { -19787, 10, -4 }, { -29443, 10, -4 }, { -5381, 10, -4 }, { 2647, 10, -4 }, { -49, 10, -3 }, { 15942, 10, -4 }, { -31416, 10, -4 }, { -36672, 10, -4 }, { 21021, 10, -4 }, { 12804, 10, -4 }, { 24187, 10, -4 }, { 38401, 10, -4 }, { -22003, 10, -4 }, { -39719, 10, -4 }, { -2774, 10, -3 }, { -1245, 10, -4 }, { -6687, 10, -4 }, { -23862, 10, -4 }, { -41215, 10, -4 }, { -31632, 10, -4 }, { -35326, 10, -4 }, { -47287, 10, -4 }, { -33976, 10, -4 }, { 16072, 10, -4 }, { -30851, 10, -4 }, { 30973, 10, -4 }, { 14221, 10, -4 }, { 27905, 10, -4 }, { 37974, 10, -4 }, { 48931, 10, -4 }, { 33002, 10, -4 } }, y { { 15632, 10, -4 }, { -1707, 10, -3 }, { 411, 10, -3 }, { -5295, 10, -4 }, { 4642, 10, -4 }, { 5949, 10, -4 }, { 447, 10, -3 }, { -632, 10, -3 }, { 15103, 10, -4 }, { -6481, 10, -4 }, { -1786, 10, -3 }, { -3337, 10, -4 }, { 415, 10, -3 }, { 14941, 10, -4 }, { -27987, 10, -4 }, { 15353, 10, -4 }, { -4235, 10, -4 }, { 6679, 10, -4 }, { 15438, 10, -4 }, { -14617, 10, -4 }, { 2366, 10, -3 }, { -20799, 10, -4 }, { -17525, 10, -4 }, { -26083, 10, -4 }, { -11505, 10, -4 }, { -2812, 10, -4 }, { 5895, 10, -4 }, { 23547, 10, -4 }, { 15581, 10, -4 }, { -35593, 10, -4 }, { -32393, 10, -4 }, { -24715, 10, -4 }, { 24596, 10, -4 }, { 13642, 10, -4 }, { 16181, 10, -4 } }, z { { -20102, 10, -4 }, { -8953, 10, -4 }, { 5923, 10, -4 }, { 9871, 10, -4 }, { -11165, 10, -4 }, { 615, 10, -4 }, { -6604, 10, -4 }, { -9919, 10, -4 }, { 804, 10, -4 }, { -5705, 10, -4 }, { 3159, 10, -4 }, { 21562, 10, -4 }, { 1764, 10, -4 }, { 5019, 10, -4 }, { 22, 10, -3 }, { 13511, 10, -4 }, { -17178, 10, -4 }, { -3225, 10, -4 }, { 5864, 10, -4 }, { -15756, 10, -4 }, { 331, 10, -3 }, { -4177, 10, -4 }, { -1745, 10, -4 }, { 10416, 10, -4 }, { 28741, 10, -4 }, { 18879, 10, -4 }, { 26814, 10, -4 }, { 10752, 10, -4 }, { -23003, 10, -4 }, { -3737, 10, -4 }, { 1278, 10, -4 }, { 9981, 10, -4 }, { 765, 10, -3 }, { 15984, 10, -4 }, { 23005, 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 "000284BF00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 633585, 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 { 3045, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11132069 177 18337388365219059114", "11471102 22 18342741814314923153", "12202030 40 18187367580026396559", "12251169 10 18200324328565018107", "12382932 28 18272931647829829995", "12491281 212 15841553028202116128", "12892183 10 18200052702090723059", "13296908 3 18335985272439005487", "15219456 202 18410007706656443300", "15309172 13 18128244774153791640", "15375358 24 18335405868740381213", "15527383 91 18059030371019131002", "15775835 57 15985115110642664753", "16945 1 18272359893515523604", "17844478 74 18335423464978767373", "18186145 218 17846210129230077712", "18981168 100 11527365135029785778", "19049666 15 18191016807537147045", "19784866 240 14418123024373035643", "200 152 17630874088328347623", "201361 129 17203334424668956856", "20279233 1 18334851714863859061", "20603629 256 18201165373124306058", "20645477 70 18057872576542613622", "20715346 28 18335134254744610940", "21061003 4 18341332279121368473", "232386 152 16371001923176708409", "23402539 116 11747474109285270968", "23526113 38 18193251058383713549", "23557571 272 17749102249532308644", "23559900 14 17968658190596951446", "2748010 2 18339636724990793988", "458136 41 18342185509330042972", "568465 68 18268153234725345552", "6049 1 18263086534894557732", "7615 1 16486674884240741109", "77492 1 16630517419234347933", "81228 2 17676205737255641021", "88987 49 16806161043064934269" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30668, 10, -2 }, { 644, 10, -2 }, { 22, 10, -1 }, { 155, 10, -2 }, { 62, 10, -2 }, { 133, 10, -2 }, { 16, 10, -2 }, { 3, 10, -1 }, { 321, 10, -2 }, { -159, 10, -2 }, { 1, 10, -2 }, { 13, 10, -1 }, { -37, 10, -2 }, { 141, 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 { 62114, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1816, 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 { 5, 46, 58, 35, 30, 38, 34, 9, 57, 55, 14, 32, 47, 29, 45, 10, 54, 1, 60, 51, 12, 26, 48, 53, 27, 18, 49, 31, 16, 13, 59, 44, 28, 3, 20, 23, 37, 50, 24, 11, 15, 56, 40, 22, 21, 41, 36, 19, 8, 6, 52, 25, 42, 17, 43, 33, 7, 4, 39, 2 } } } } }, 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 -0.68", "10 0.08", "11 0.27", "12 0.27", "13 0.08", "14 -0.15", "15 0.28", "16 0.28", "2 -0.36", "20 0.15", "21 0.15", "28 0.15", "29 0.4", "3 -0.36", "4 -0.81", "5 0.42", "6 0.27", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "6 7 8 9 10 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }