PC-Compounds ::= { { id { id cid 66265 }, 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 }, element { f, f, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 16, 16, 16, 5, 9, 20, 6, 8, 17, 7, 18, 19, 10, 11, 21, 22, 23, 15, 24, 25, 12, 26, 13, 27, 14, 16, 14, 28, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 8, bottom 6, below 17, parity counterclockwise, 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 }, conformers { { x { { -43623, 10, -4 }, { -28037, 10, -4 }, { -33931, 10, -4 }, { 38025, 10, -4 }, { 24713, 10, -4 }, { 15074, 10, -4 }, { 1127, 10, -4 }, { 20139, 10, -4 }, { 47483, 10, -4 }, { -8313, 10, -4 }, { -1979, 10, -4 }, { -21199, 10, -4 }, { -14863, 10, -4 }, { -24473, 10, -4 }, { 61336, 10, -4 }, { -3148, 10, -3 }, { 25247, 10, -4 }, { 19064, 10, -4 }, { 14514, 10, -4 }, { 41225, 10, -4 }, { 9889, 10, -4 }, { 20513, 10, -4 }, { 25926, 10, -4 }, { 44856, 10, -4 }, { 48115, 10, -4 }, { -581, 10, -3 }, { 5443, 10, -4 }, { -17409, 10, -4 }, { -34454, 10, -4 }, { 65213, 10, -4 }, { 61212, 10, -4 }, { 68324, 10, -4 } }, y { { -5618, 10, -4 }, { -20488, 10, -4 }, { -14227, 10, -4 }, { -959, 10, -4 }, { 1023, 10, -4 }, { 6117, 10, -4 }, { 8867, 10, -4 }, { -12198, 10, -4 }, { -5181, 10, -4 }, { -1276, 10, -4 }, { 21489, 10, -4 }, { 1271, 10, -4 }, { 24035, 10, -4 }, { 13927, 10, -4 }, { -7251, 10, -4 }, { -9532, 10, -4 }, { 8598, 10, -4 }, { 15313, 10, -4 }, { -1118, 10, -4 }, { 7724, 10, -4 }, { -11562, 10, -4 }, { -20422, 10, -4 }, { -15026, 10, -4 }, { -14827, 10, -4 }, { 2236, 10, -4 }, { -11123, 10, -4 }, { 29418, 10, -4 }, { 33887, 10, -4 }, { 16104, 10, -4 }, { 2026, 10, -4 }, { -14909, 10, -4 }, { -10493, 10, -4 } }, z { { -467, 10, -3 }, { -7186, 10, -4 }, { 12788, 10, -4 }, { 4512, 10, -4 }, { -1298, 10, -4 }, { 9572, 10, -4 }, { 4481, 10, -4 }, { -7463, 10, -4 }, { -5684, 10, -4 }, { 4715, 10, -4 }, { -326, 10, -4 }, { 18, 10, -4 }, { -5021, 10, -4 }, { -4849, 10, -4 }, { 2, 10, -2 }, { 209, 10, -4 }, { -9233, 10, -4 }, { 14076, 10, -4 }, { 17828, 10, -4 }, { 8797, 10, -4 }, { -11214, 10, -4 }, { -228, 10, -4 }, { -16307, 10, -4 }, { -10099, 10, -4 }, { -13733, 10, -4 }, { 8578, 10, -4 }, { -521, 10, -4 }, { -8816, 10, -4 }, { -8548, 10, -4 }, { 4544, 10, -4 }, { 8031, 10, -4 }, { -7581, 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 "000102D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 210131, 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 { 15223, 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 { "11046707 91 18342176674149746482", "11315181 36 17458351836501813216", "12032990 46 18410294752153073897", "12251169 10 11600001059272427008", "12553582 1 18335409210214550635", "13167823 11 18188487970234224418", "13288520 33 18410294696698157596", "14508225 48 18334284384055157877", "17870717 6 18339933606226133494", "187816 3 17748827423032667818", "18927931 339 18409174281559906934", "19141452 34 18131634517237021663", "19433438 38 18410856521496871390", "19489759 90 18040996212008529432", "1986462 14 18337955593524494060", "200 152 17561075882725896860", "20300324 65 18260270720455823692", "20374829 77 18411415124495100071", "20645477 56 18263925423586101229", "20645477 70 17903343051337998519", "20871998 22 18265331896890136041", "20871999 31 18188199919203628325", "21061003 4 17489583467771777744", "21079973 296 18412824694549845480", "21267235 1 18409172129854904163", "21426921 1 18335420106551965484", "21728266 224 18188757363319991746", "22094290 60 18408886217934383552", "22213442 358 18411417332145408428", "23402539 116 18040435465093808028", "23557571 272 18339927017625326132", "23559900 14 18410001135931954640", "2748010 2 18191004893809973533", "2871803 45 18410288103775931542", "3286 77 17346595334864265696", "5104073 3 18341047429022699760", "573450 72 18042113264235354336", "7364860 26 18052536857367756537", "81228 2 18334574603806659913", "83771 10 18343022219887079137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30247, 10, -2 }, { 953, 10, -2 }, { 199, 10, -2 }, { 89, 10, -2 }, { 1294, 10, -2 }, { 56, 10, -2 }, { 9, 10, -2 }, { -452, 10, -2 }, { -74, 10, -2 }, { -209, 10, -2 }, { -28, 10, -2 }, { -11, 10, -2 }, { -1, 10, -1 }, { 52, 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 { 614939, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1781, 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, 4, 33, 11, 37, 36, 27, 8, 26, 24, 10, 28, 35, 12, 38, 34, 32, 7, 5, 23, 19, 31, 22, 18, 20, 6, 9, 13, 17, 21, 3, 25, 30, 2, 14, 16, 29, 15 } } } } }, 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 -0.34", "10 -0.15", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "16 1.16", "2 -0.34", "20 0.36", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.34", "4 -0.9", "5 0.27", "6 0.14", "7 -0.14", "9 0.27" } }, { 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 { 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 { "3", "1 4 cation", "1 4 donor", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 16, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }