PC-Compounds ::= { { id { id cid 141059 }, 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 }, element { p, p, 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, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 3, 5, 6, 4, 7, 8, 4, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { 21824, 10, -4 }, { -21841, 10, -4 }, { 6131, 10, -4 }, { -5999, 10, -4 }, { 33906, 10, -4 }, { 22465, 10, -4 }, { -33771, 10, -4 }, { -22715, 10, -4 }, { 5855, 10, -4 }, { 5996, 10, -4 }, { -5831, 10, -4 }, { -5914, 10, -4 }, { 33757, 10, -4 }, { 31715, 10, -4 }, { 44032, 10, -4 }, { 32281, 10, -4 }, { 20714, 10, -4 }, { 1496, 10, -3 }, { -33431, 10, -4 }, { -31645, 10, -4 }, { -4396, 10, -3 }, { -21204, 10, -4 }, { -15127, 10, -4 }, { -32503, 10, -4 } }, y { { -4504, 10, -4 }, { -4368, 10, -4 }, { -447, 10, -3 }, { -4197, 10, -4 }, { -4222, 10, -4 }, { 13087, 10, -4 }, { -4639, 10, -4 }, { 13312, 10, -4 }, { -13512, 10, -4 }, { 406, 10, -3 }, { 456, 10, -3 }, { -13048, 10, -4 }, { -13743, 10, -4 }, { 3768, 10, -4 }, { -2675, 10, -4 }, { 15419, 10, -4 }, { 19864, 10, -4 }, { 15161, 10, -4 }, { -14291, 10, -4 }, { 3192, 10, -4 }, { -3151, 10, -4 }, { 1991, 10, -3 }, { 15712, 10, -4 }, { 15598, 10, -4 } }, z { { -4844, 10, -4 }, { 5005, 10, -4 }, { 4655, 10, -4 }, { -458, 10, -3 }, { 8957, 10, -4 }, { -10001, 10, -4 }, { -889, 10, -3 }, { 9697, 10, -4 }, { 10862, 10, -4 }, { 11538, 10, -4 }, { -11165, 10, -4 }, { -11064, 10, -4 }, { 14343, 10, -4 }, { 16104, 10, -4 }, { 5118, 10, -4 }, { -14236, 10, -4 }, { -1592, 10, -4 }, { -1768, 10, -3 }, { -14027, 10, -4 }, { -16231, 10, -4 }, { -5195, 10, -4 }, { 1101, 10, -4 }, { 17201, 10, -4 }, { 14019, 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 "0002270300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 52874, 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 { 0, 10, 0 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12162725 195 18410578387493052961", "12932741 1 15647057079037905071", "12932764 1 17131847442468658303", "14325111 11 17131833135916790506", "14390081 3 17632298934489994747", "20651381 32 17240198837444904198", "20711983 171 18130521750897000077", "23552423 10 18128831750054222119", "23557571 272 16773800298440726345", "3248919 1 18410581686028092203" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 17234, 10, -2 }, { 603, 10, -2 }, { 12, 10, -1 }, { 118, 10, -2 }, { 1, 10, -2 }, { 49, 10, -2 }, { -1, 10, -2 }, { -12, 10, -2 }, { 2, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 15, 10, -2 }, { -92, 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 { 26517, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1263, 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 "2010.05.05" }, value ivec { 1, 3, 9, 5, 8, 7, 6, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.5", "2 -0.5", "3 0.17", "4 0.17", "5 0.17", "6 0.17", "7 0.17", "8 0.17" } }, { 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 { 3, 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 { "0" } } }, count { heavy-atom 8, 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 } } }