PC-Compounds ::= { { id { id cid 54731749 }, 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 }, element { s, f, f, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22 }, aid2 { 16, 18, 19, 19, 20, 34, 21, 13, 16, 17, 21, 32, 9, 13, 14, 10, 23, 24, 11, 25, 26, 12, 27, 28, 13, 29, 30, 15, 19, 16, 17, 18, 20, 31, 22, 22, 33 }, order { single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -10246, 10, -4 }, { 1167, 10, -4 }, { 892, 10, -4 }, { -40856, 10, -4 }, { -42178, 10, -4 }, { 15814, 10, -4 }, { -21547, 10, -4 }, { 2371, 10, -3 }, { 35103, 10, -4 }, { 48582, 10, -4 }, { 50475, 10, -4 }, { 39705, 10, -4 }, { 25739, 10, -4 }, { 10542, 10, -4 }, { -106, 10, -4 }, { 3343, 10, -4 }, { -14304, 10, -4 }, { -21061, 10, -4 }, { 8098, 10, -4 }, { -3521, 10, -3 }, { -3542, 10, -3 }, { -42241, 10, -4 }, { 33634, 10, -4 }, { 35691, 10, -4 }, { 49138, 10, -4 }, { 56657, 10, -4 }, { 60383, 10, -4 }, { 49976, 10, -4 }, { 40226, 10, -4 }, { 41678, 10, -4 }, { 17071, 10, -4 }, { -1653, 10, -3 }, { -53089, 10, -4 }, { -50526, 10, -4 } }, y { { 2546, 10, -3 }, { -26439, 10, -4 }, { -26784, 10, -4 }, { 25699, 10, -4 }, { -21923, 10, -4 }, { 20225, 10, -4 }, { -11616, 10, -4 }, { -2806, 10, -4 }, { -12641, 10, -4 }, { -6463, 10, -4 }, { 6814, 10, -4 }, { 16727, 10, -4 }, { 1102, 10, -3 }, { -7539, 10, -4 }, { 168, 10, -3 }, { 15134, 10, -4 }, { 242, 10, -4 }, { 12278, 10, -4 }, { -22334, 10, -4 }, { 13179, 10, -4 }, { -11649, 10, -4 }, { 1735, 10, -4 }, { -20714, 10, -4 }, { -1694, 10, -3 }, { -4832, 10, -4 }, { -13394, 10, -4 }, { 10939, 10, -4 }, { 5221, 10, -4 }, { 2562, 10, -3 }, { 19983, 10, -4 }, { -28456, 10, -4 }, { -20423, 10, -4 }, { 172, 10, -3 }, { 24628, 10, -4 } }, z { { 177, 10, -4 }, { -11168, 10, -4 }, { 10511, 10, -4 }, { 6, 10, -3 }, { -161, 10, -4 }, { 19, 10, -3 }, { -38, 10, -4 }, { 216, 10, -4 }, { -237, 10, -4 }, { 3419, 10, -4 }, { -3798, 10, -4 }, { 526, 10, -4 }, { 11, 10, -3 }, { 95, 10, -4 }, { 107, 10, -4 }, { 159, 10, -4 }, { 44, 10, -4 }, { 76, 10, -4 }, { -171, 10, -4 }, { 27, 10, -4 }, { -9, 10, -3 }, { -54, 10, -4 }, { 7016, 10, -4 }, { -10311, 10, -4 }, { 1426, 10, -3 }, { 806, 10, -4 }, { -1593, 10, -4 }, { -14644, 10, -4 }, { -5865, 10, -4 }, { 10816, 10, -4 }, { -277, 10, -4 }, { -59, 10, -4 }, { -96, 10, -4 }, { 17, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034323E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 478508, 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 { 40767, 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 { "10062212 137 18411130329492754459", "10411042 1 17617941773943854530", "10616163 171 18411982434088090823", "10967382 1 18338797793176224488", "11132069 177 18411135801370831920", "11578080 2 16735506352844550855", "11806522 49 18409448128210118812", "12403259 226 18340199808009547569", "12839892 36 18266443348490162882", "13140716 1 18411415094383096920", "138480 1 17402048894737630467", "13862211 1 18339074994808435030", "14223421 5 18266179418217102453", "14787075 74 18338234976451087986", "14790565 3 18410018762309062212", "15196674 1 18410573989799982728", "15209289 33 18410854394976285403", "15536298 74 18342175570517387064", "16945 1 18194966244730111913", "17492 89 18410293579854641298", "19591789 44 18339641243101125630", "200 152 18130782365581440429", "20028762 73 17986953157671803263", "20261772 1 18201157775105444118", "20510252 161 18343303690706258672", "21267235 1 18410582798751572059", "21421861 104 17681271066374299792", "221490 88 18264212572224594353", "2334 1 18339080505151106081", "23402539 116 18411975871525742764", "23559900 14 18197776605536579126", "2748010 2 18410853304202597109", "2871803 45 18336819883938675759", "335352 9 18266458698323223764", "34934 24 18338513015818010653", "350125 39 18411422855853126753", "3680242 22 18191024495765938834", "4214541 1 18410573968067008197", "474229 33 18411699906749628982", "5104073 3 18411136930947361464", "59755656 215 18339928103929922143", "6138700 20 18266464196794407686", "69090 78 18412543253911930026", "7364860 26 18125722275288544462", "77779 3 18410575089190427628", "9709674 26 18270121184651224487" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42035, 10, -2 }, { 9, 10, 0 }, { 294, 10, -2 }, { 68, 10, -2 }, { 207, 10, -2 }, { 48, 10, -2 }, { 1, 10, -2 }, { -86, 10, -2 }, { 6, 10, -2 }, { -128, 10, -2 }, { 0, 10, 0 }, { 1, 10, -1 }, { 17, 10, -2 }, { -1, 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 { 931839, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2275, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "12 0.14", "13 0.17", "14 -0.14", "16 0.3", "17 0.06", "18 -0.01", "19 0.82", "2 -0.34", "20 0.12", "21 0.62", "22 -0.14", "3 -0.34", "32 0.37", "33 0.15", "34 0.45", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.14", "9 0.14" } }, { 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 { 18, 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 { "8", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 1 15 16 17 18 rings", "6 6 8 13 14 15 16 rings", "6 7 17 18 20 21 22 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 22, 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 44 } } }