PC-Compounds ::= { { id { id cid 5826 }, 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 }, element { n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10 }, aid2 { 2, 19, 20, 3, 5, 11, 4, 12, 13, 6, 7, 14, 15, 16, 8, 17, 9, 18, 10, 21, 10, 22, 23 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 5, bottom 3, below 11, 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 }, conformers { { x { { -35842, 10, -4 }, { -22228, 10, -4 }, { -12239, 10, -4 }, { 217, 10, -3 }, { -21704, 10, -4 }, { 9466, 10, -4 }, { 7835, 10, -4 }, { 22777, 10, -4 }, { 21147, 10, -4 }, { 28617, 10, -4 }, { -2005, 10, -3 }, { -13385, 10, -4 }, { -14586, 10, -4 }, { -12236, 10, -4 }, { -22995, 10, -4 }, { -29621, 10, -4 }, { 4998, 10, -4 }, { 2135, 10, -4 }, { -36538, 10, -4 }, { -42422, 10, -4 }, { 28593, 10, -4 }, { 25699, 10, -4 }, { 38981, 10, -4 } }, y { { -4594, 10, -4 }, { -1767, 10, -4 }, { -4571, 10, -4 }, { -2338, 10, -4 }, { 12731, 10, -4 }, { -1285, 10, -3 }, { 10181, 10, -4 }, { -10789, 10, -4 }, { 12242, 10, -4 }, { 1756, 10, -4 }, { -835, 10, -3 }, { -14932, 10, -4 }, { 1668, 10, -4 }, { 14949, 10, -4 }, { 19795, 10, -4 }, { 14699, 10, -4 }, { -22649, 10, -4 }, { 18408, 10, -4 }, { -1437, 10, -3 }, { -3336, 10, -4 }, { -18951, 10, -4 }, { 22007, 10, -4 }, { 3361, 10, -4 } }, z { { 1201, 10, -4 }, { -3441, 10, -4 }, { 7933, 10, -4 }, { 4014, 10, -4 }, { -8263, 10, -4 }, { -131, 10, -3 }, { 5807, 10, -4 }, { -4933, 10, -4 }, { 2181, 10, -4 }, { -3189, 10, -4 }, { -1194, 10, -3 }, { 11416, 10, -4 }, { 16674, 10, -4 }, { -1328, 10, -3 }, { 12, 10, -4 }, { -15589, 10, -4 }, { -2729, 10, -4 }, { 10024, 10, -4 }, { 3999, 10, -4 }, { -648, 10, -3 }, { -912, 10, -3 }, { 355, 10, -3 }, { -6011, 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 "000016C200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 150909, 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 { 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 { "12897270 3 18410570691138388549", "12932764 1 18334857203774281299", "14325111 11 18410574002415794337", "14390081 3 18114177523476995245", "15310529 11 18342172254691702575", "15775835 57 18200877390970922229", "16945 1 18343872116943052378", "17844478 74 18260559930562879761", "19973954 147 18335700516213074557", "20201158 50 18410857650566945915", "21040471 1 18197498643811084914", "21293036 1 18343029916900925372", "22802520 49 18264204708176502693", "23402539 116 17895462730598896479", "23402655 69 18342732997269538037", "29004967 10 18272373053226473906", "5084963 1 18335424581612008065" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20081, 10, -2 }, { 473, 10, -2 }, { 137, 10, -2 }, { 85, 10, -2 }, { 224, 10, -2 }, { 14, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 73, 10, -2 }, { -36, 10, -2 }, { 9, 10, -2 }, { 12, 10, -2 }, { 6, 10, -2 }, { 5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 404665, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1184, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 3, 5, 7, 2, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.99", "10 -0.15", "17 0.15", "18 0.15", "19 0.36", "2 0.27", "20 0.36", "21 0.15", "22 0.15", "23 0.15", "3 0.14", "4 -0.14", "6 -0.15", "7 -0.15", "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 { 2, 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 1 cation", "1 1 donor", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 10, 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 } } }