PC-Compounds ::= { { id { id cid 8037 }, 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 { n, n, 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 { { 18393, 10, -4 }, { -18381, 10, -4 }, { 5634, 10, -4 }, { -568, 10, -3 }, { 21374, 10, -4 }, { 29155, 10, -4 }, { -29249, 10, -4 }, { -21246, 10, -4 }, { 5945, 10, -4 }, { 4107, 10, -4 }, { -6043, 10, -4 }, { -4107, 10, -4 }, { 15082, 10, -4 }, { 20457, 10, -4 }, { 31633, 10, -4 }, { 38636, 10, -4 }, { 30527, 10, -4 }, { 27124, 10, -4 }, { -2731, 10, -3 }, { -30631, 10, -4 }, { -38692, 10, -4 }, { -20278, 10, -4 }, { -14919, 10, -4 }, { -31496, 10, -4 } }, y { { -72, 10, -4 }, { -81, 10, -4 }, { 4546, 10, -4 }, { -4586, 10, -4 }, { -1359, 10, -3 }, { 9117, 10, -4 }, { -8994, 10, -4 }, { 1366, 10, -3 }, { 5062, 10, -4 }, { 14717, 10, -4 }, { -4952, 10, -4 }, { -14804, 10, -4 }, { -21111, 10, -4 }, { -14552, 10, -4 }, { -16388, 10, -4 }, { 5957, 10, -4 }, { 9742, 10, -4 }, { 19189, 10, -4 }, { -19244, 10, -4 }, { -9119, 10, -4 }, { -5941, 10, -4 }, { 15075, 10, -4 }, { 20912, 10, -4 }, { 16416, 10, -4 } }, z { { -3213, 10, -4 }, { 3203, 10, -4 }, { 2243, 10, -4 }, { -2384, 10, -4 }, { 1504, 10, -4 }, { 473, 10, -4 }, { -881, 10, -4 }, { -945, 10, -4 }, { 13211, 10, -4 }, { -1517, 10, -4 }, { -13357, 10, -4 }, { 1214, 10, -4 }, { -3352, 10, -4 }, { 12384, 10, -4 }, { -1197, 10, -4 }, { -4022, 10, -4 }, { 11331, 10, -4 }, { -3336, 10, -4 }, { 2472, 10, -4 }, { -11754, 10, -4 }, { 3764, 10, -4 }, { -11771, 10, -4 }, { 4263, 10, -4 }, { 1835, 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 "00001F6500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 178554, 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 { 10149, 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 18410012177696279885", "12932764 1 18411709759188113760", "14325111 11 18410856546760162437", "14390081 3 18412262848023516376", "15310529 11 18341891900495727727", "19973954 147 18410576149852300876", "23552423 10 18261395498811654178", "29004967 10 18186525414396612424", "3248919 1 17313110756180686458", "5460574 1 8935008061450354695" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15467, 10, -2 }, { 484, 10, -2 }, { 136, 10, -2 }, { 64, 10, -2 }, { 1, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -1, 10, -2 }, { 1, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 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 { 272607, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1037, 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 { 2, 6, 5, 3, 4, 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 { "8", "1 -0.81", "2 -0.81", "3 0.27", "4 0.27", "5 0.27", "6 0.27", "7 0.27", "8 0.27" } }, { 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 { "2", "1 1 cation", "1 2 cation" } } }, 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 } } }