PC-Compounds ::= { { id { id cid 59016532 }, 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 }, element { f, o, o, o, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 15 }, aid2 { 10, 11, 12, 9, 24, 12, 25, 13, 26, 14, 8, 14, 23, 9, 12, 16, 10, 17, 11, 18, 13, 19, 20, 21, 22, 15, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 12, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 3, top 10, bottom 8, below 17, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 11, bottom 9, below 18, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 2, top 10, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 4, bottom 8, below 20, 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 }, conformers { { x { { 7347, 10, -4 }, { 11576, 10, -4 }, { -723, 10, -3 }, { 5612, 10, -4 }, { 37919, 10, -4 }, { -3416, 10, -3 }, { -15826, 10, -4 }, { -7907, 10, -4 }, { 705, 10, -4 }, { 12334, 10, -4 }, { 20208, 10, -4 }, { 879, 10, -4 }, { 31076, 10, -4 }, { -28303, 10, -4 }, { -34229, 10, -4 }, { -14944, 10, -4 }, { 4857, 10, -4 }, { 18753, 10, -4 }, { 24891, 10, -4 }, { -5113, 10, -4 }, { 26755, 10, -4 }, { 38245, 10, -4 }, { -11706, 10, -4 }, { -145, 10, -2 }, { 7216, 10, -4 }, { 4479, 10, -3 }, { -33247, 10, -4 }, { -44848, 10, -4 }, { -29054, 10, -4 } }, y { { -16694, 10, -4 }, { 10503, 10, -4 }, { -23149, 10, -4 }, { 17699, 10, -4 }, { 10898, 10, -4 }, { 11425, 10, -4 }, { -178, 10, -3 }, { 719, 10, -4 }, { -11374, 10, -4 }, { -13253, 10, -4 }, { -242, 10, -4 }, { 13123, 10, -4 }, { -1472, 10, -4 }, { 3826, 10, -4 }, { -228, 10, -4 }, { 2591, 10, -4 }, { -9738, 10, -4 }, { -21517, 10, -4 }, { 2494, 10, -4 }, { 21224, 10, -4 }, { -3604, 10, -4 }, { -9327, 10, -4 }, { -7433, 10, -4 }, { -21424, 10, -4 }, { 27252, 10, -4 }, { 9867, 10, -4 }, { -11023, 10, -4 }, { 2373, 10, -4 }, { 5033, 10, -4 } }, z { { -9982, 10, -4 }, { -3096, 10, -4 }, { 12618, 10, -4 }, { 18697, 10, -4 }, { -10735, 10, -4 }, { 1841, 10, -4 }, { -3753, 10, -4 }, { 8096, 10, -4 }, { 11913, 10, -4 }, { 2239, 10, -4 }, { 797, 10, -4 }, { 6049, 10, -4 }, { -9801, 10, -4 }, { -5827, 10, -4 }, { -19057, 10, -4 }, { 16313, 10, -4 }, { 2194, 10, -3 }, { 5461, 10, -4 }, { 10337, 10, -4 }, { 1731, 10, -4 }, { -19634, 10, -4 }, { -7217, 10, -4 }, { -11123, 10, -4 }, { 1884, 10, -3 }, { 17871, 10, -4 }, { -17538, 10, -4 }, { -20524, 10, -4 }, { -19283, 10, -4 }, { -27125, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0384855400000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 244893, 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 { 50794, 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 { "10465860 71 17275101734562534269", "11769659 78 15339121212796759372", "12138202 97 18113623425340725942", "12251169 10 8574706910238426293", "13571099 52 15140961716711512061", "13705890 14 16917342671191944052", "14128692 85 16486968531297121901", "14617773 55 17914062988427757096", "14817 1 11731652407064070003", "15775835 57 16008743611096825757", "16945 1 18408323280749644360", "18186145 218 18114186289378646062", "18534176 82 18188222007908974066", "19765921 60 18335706000833232875", "20473742 2 16806430428020235066", "20653085 51 17023484035022396884", "20671657 53 16702023088600370348", "20711985 344 14332578726367524995", "20820808 20 18113898204510609209", "22112679 90 17841992187186013481", "22344851 262 16733276732600625566", "228727 97 18201167542019109976", "23382010 3 18335414720367031628", "23402539 116 17988924440681090428", "23419403 2 17769103676021955346", "23557571 272 15864645955457215221", "23559900 14 18336835269086452076", "25 1 18334017172358199404", "2748010 2 18052823838370675832", "305870 269 14056992789527082257", "353137 74 18262802847936128569", "528886 8 18113337505062087097", "549884 4 18341599417808117677", "59915604 170 18341338820593475826" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26709, 10, -2 }, { 505, 10, -2 }, { 176, 10, -2 }, { 154, 10, -2 }, { 129, 10, -2 }, { 69, 10, -2 }, { 1, 10, -2 }, { -191, 10, -2 }, { -323, 10, -2 }, { -34, 10, -2 }, { 6, 10, -1 }, { 29, 10, -2 }, { -19, 10, -2 }, { -5, 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 { 535881, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1553, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 59, 75, 14, 66, 57, 70, 67, 76, 51, 34, 33, 53, 47, 77, 11, 72, 71, 64, 69, 43, 46, 68, 54, 62, 13, 45, 15, 41, 48, 7, 18, 44, 78, 39, 56, 73, 22, 31, 55, 74, 36, 52, 58, 20, 49, 6, 61, 50, 10, 29, 32, 2, 38, 24, 60, 65, 35, 28, 12, 79, 9, 27, 40, 42, 16, 21, 5, 25, 37, 8, 30, 26, 23, 63, 17, 4, 1, 19 } } } } }, 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 0.34", "11 0.28", "12 0.56", "13 0.28", "14 0.57", "15 0.06", "2 -0.56", "23 0.37", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.73", "8 0.3", "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 { 42, 10, -1 } }, { 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 2 8 9 10 11 12 rings" } } }, count { heavy-atom 15, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }