PC-Compounds ::= { { id { id cid 21901960 }, 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 }, element { cl, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14 }, aid2 { 15, 7, 8, 10, 5, 6, 9, 10, 7, 16, 17, 8, 18, 19, 20, 21, 22, 23, 11, 12, 13, 24, 14, 25, 15, 26, 15, 27 }, order { single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 27 }, conformers { { x { { 50644, 10, -4 }, { -35413, 10, -4 }, { -1557, 10, -3 }, { -9652, 10, -4 }, { -15685, 10, -4 }, { -16398, 10, -4 }, { -30937, 10, -4 }, { -31612, 10, -4 }, { 5701, 10, -4 }, { -12977, 10, -4 }, { 13131, 10, -4 }, { 1217, 10, -3 }, { 2703, 10, -3 }, { 26068, 10, -4 }, { 33498, 10, -4 }, { -1172, 10, -3 }, { -12685, 10, -4 }, { -13737, 10, -4 }, { -12981, 10, -4 }, { -35591, 10, -4 }, { -34463, 10, -4 }, { -35682, 10, -4 }, { -36209, 10, -4 }, { 8324, 10, -4 }, { 6954, 10, -4 }, { 32693, 10, -4 }, { 30986, 10, -4 } }, y { { 3353, 10, -4 }, { 11551, 10, -4 }, { -24938, 10, -4 }, { -1283, 10, -4 }, { -205, 10, -4 }, { 9669, 10, -4 }, { 746, 10, -4 }, { 9864, 10, -4 }, { -96, 10, -4 }, { -14572, 10, -4 }, { -9251, 10, -4 }, { 10124, 10, -4 }, { -8186, 10, -4 }, { 11189, 10, -4 }, { 2034, 10, -4 }, { 887, 10, -3 }, { -8669, 10, -4 }, { 8565, 10, -4 }, { 19563, 10, -4 }, { -8579, 10, -4 }, { 2584, 10, -4 }, { 18322, 10, -4 }, { 77, 10, -3 }, { -17311, 10, -4 }, { 17439, 10, -4 }, { -15393, 10, -4 }, { 19184, 10, -4 } }, z { { 147, 10, -3 }, { 5463, 10, -4 }, { -11067, 10, -4 }, { -753, 10, -4 }, { 13539, 10, -4 }, { -9492, 10, -4 }, { 13574, 10, -4 }, { -8153, 10, -4 }, { -178, 10, -4 }, { -6547, 10, -4 }, { 7275, 10, -4 }, { -7127, 10, -4 }, { 7781, 10, -4 }, { -6621, 10, -4 }, { 833, 10, -4 }, { 18306, 10, -4 }, { 19843, 10, -4 }, { -20082, 10, -4 }, { -6162, 10, -4 }, { 10177, 10, -4 }, { 23777, 10, -4 }, { -13793, 10, -4 }, { -12186, 10, -4 }, { 1275, 10, -3 }, { -13188, 10, -4 }, { 13626, 10, -4 }, { -12105, 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 "014E328800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 397329, 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 { 20297, 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 { "10608611 8 17530964670056786308", "11132069 177 18410001157490829704", "12119455 92 18335981978768873125", "12251169 10 17458352939385495753", "12500047 106 18060132146268771198", "12932764 1 18336262427037364332", "13024252 1 16443059513330982703", "13214271 11 17603585231275048508", "13221675 6 18113337496751577940", "13581323 91 18201719565464895283", "13675066 3 18187366536876812368", "14943859 89 18413671309733956864", "14993402 34 18343012277227725493", "15219456 202 17676489393426514464", "15309172 13 18340491075679952331", "15653759 3 16588026805406439816", "15775835 57 18409730668359850288", "15852999 172 17775284936977599351", "16945 1 18343300344894800356", "17844478 74 16877946009727249421", "18186145 218 17489314027309117933", "187816 3 17418366987602703861", "200 152 18187076295745243391", "20645477 56 18342457049768024516", "23402539 116 17489867111648995689", "23557571 272 17702665608941756264", "23559900 14 17168703004245475938", "2748010 2 17758946031275242686", "276578 36 17774458074416699059", "305870 269 17843130207833410849", "3248919 1 17418097641487010684", "3286 77 16588598620050858904", "69090 78 18335976511001023327", "74978 22 18130503127945061392" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29971, 10, -2 }, { 711, 10, -2 }, { 156, 10, -2 }, { 121, 10, -2 }, { 55, 10, -1 }, { 46, 10, -2 }, { -8, 10, -2 }, { -168, 10, -2 }, { -117, 10, -2 }, { -6, 10, -1 }, { 6, 10, -1 }, { -94, 10, -2 }, { 3, 10, -1 }, { -48, 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 { 623722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1695, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 0.36", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.18", "2 -0.56", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.56", "4 0.34", "7 0.28", "8 0.28", "9 -0.14" } }, { 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 { 22, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 4 5 6 7 8 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }