PC-Compound ::= { id { id cid 22339095 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { s, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 8, 8, 9, 9, 9, 10 }, aid2 { 7, 4, 7, 8, 7, 10, 21, 5, 6, 11, 9, 12, 13, 14, 15, 16, 10, 17, 18, 19, 20, 22 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 6, below 11, 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 }, conformers { { x { { 14064, 10, -4 }, { 711, 10, -4 }, { 22562, 10, -4 }, { -12738, 10, -4 }, { -2275, 10, -3 }, { -16581, 10, -4 }, { 12247, 10, -4 }, { 439, 10, -3 }, { -19312, 10, -4 }, { 17407, 10, -4 }, { -13041, 10, -4 }, { -32756, 10, -4 }, { -23402, 10, -4 }, { -17102, 10, -4 }, { -9318, 10, -4 }, { -26398, 10, -4 }, { -2599, 10, -4 }, { -9911, 10, -4 }, { -27183, 10, -4 }, { -18494, 10, -4 }, { 32215, 10, -4 }, { 23557, 10, -4 } }, y { { -2274, 10, -3 }, { 1593, 10, -4 }, { 1742, 10, -4 }, { -171, 10, -3 }, { 431, 10, -4 }, { 6595, 10, -4 }, { -6717, 10, -4 }, { 14226, 10, -4 }, { -7681, 10, -4 }, { 14261, 10, -4 }, { -12265, 10, -4 }, { -25, 10, -2 }, { 11024, 10, -4 }, { 17302, 10, -4 }, { 5242, 10, -4 }, { 3542, 10, -4 }, { 22414, 10, -4 }, { -4406, 10, -4 }, { -6506, 10, -4 }, { -18335, 10, -4 }, { -858, 10, -4 }, { 22313, 10, -4 } }, z { { -5447, 10, -4 }, { -2079, 10, -4 }, { 3186, 10, -4 }, { -6179, 10, -4 }, { 5246, 10, -4 }, { -1838, 10, -3 }, { -1565, 10, -4 }, { 2211, 10, -4 }, { 17673, 10, -4 }, { 5333, 10, -4 }, { -9088, 10, -4 }, { 1828, 10, -4 }, { 8007, 10, -4 }, { -16133, 10, -4 }, { -26472, 10, -4 }, { -22162, 10, -4 }, { 2759, 10, -4 }, { 22209, 10, -4 }, { 25192, 10, -4 }, { 153, 10, -2 }, { 4796, 10, -4 }, { 8983, 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 "0154DE1700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 279181, 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 { "12423570 1 13059418740383083534", "13898156 1 16630518531699436263", "14817 1 8777730319178530699", "16945 1 18271515438409623300", "18185500 45 17632563972611045709", "20379382 53 18267048139698067553", "20711978 78 18342185435751336899", "21040471 1 17982156022925277704", "21061003 4 18268442256323773650", "21922407 69 16056013801907651446", "21930827 45 17386563544859934941", "23211744 41 17896857997864134221", "23552333 60 17416660562387975455", "29004967 10 18410297994979904952", "5084963 1 17915162744779069276" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19968, 10, -2 }, { 311, 10, -2 }, { 181, 10, -2 }, { 143, 10, -2 }, { 44, 10, -2 }, { 56, 10, -2 }, { -13, 10, -2 }, { 3, 10, -1 }, { 46, 10, -2 }, { -134, 10, -2 }, { -1, 10, -2 }, { 123, 10, -2 }, { 7, 10, -2 }, { 74, 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 { 385103, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 124, 10, 0 } } } } }, 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, 16, 9, 4, 11, 5, 17, 12, 13, 10, 6, 3, 14, 15, 2, 8, 7, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "10", "1 -0.38", "10 -0.04", "17 0.15", "2 -0.47", "21 0.37", "22 0.15", "3 -0.54", "4 0.3", "7 0.5", "8 -0.04" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "4", "1 1 acceptor", "1 3 donor", "1 9 hydrophobe", "5 2 3 7 8 10 rings" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }