PC-Compounds ::= { { id { id cid 10977 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17 }, element { cl, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6 }, aid2 { 5, 3, 4, 7, 8, 5, 9, 10, 6, 11, 12, 13, 14, 15, 16, 17 }, order { 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 }, conformers { { x { { -2565, 10, -3 }, { 4761, 10, -4 }, { -6542, 10, -4 }, { 18519, 10, -4 }, { -20442, 10, -4 }, { 29353, 10, -4 }, { 4984, 10, -4 }, { 2702, 10, -4 }, { -6861, 10, -4 }, { -4102, 10, -4 }, { 20904, 10, -4 }, { 18408, 10, -4 }, { -20609, 10, -4 }, { -27821, 10, -4 }, { 27419, 10, -4 }, { 2991, 10, -3 }, { 39112, 10, -4 } }, y { { -10917, 10, -4 }, { -675, 10, -4 }, { 8792, 10, -4 }, { 3635, 10, -4 }, { 5263, 10, -4 }, { -6099, 10, -4 }, { -129, 10, -3 }, { -10787, 10, -4 }, { 9262, 10, -4 }, { 18925, 10, -4 }, { 13645, 10, -4 }, { 4226, 10, -4 }, { 5421, 10, -4 }, { 12468, 10, -4 }, { -16145, 10, -4 }, { -6688, 10, -4 }, { -2833, 10, -4 } }, z { { -2006, 10, -4 }, { 2199, 10, -4 }, { -2005, 10, -4 }, { -2891, 10, -4 }, { 3204, 10, -4 }, { 1499, 10, -4 }, { 13151, 10, -4 }, { -1495, 10, -4 }, { -12966, 10, -4 }, { 1428, 10, -4 }, { 883, 10, -4 }, { -13836, 10, -4 }, { 14144, 10, -4 }, { -446, 10, -4 }, { -2395, 10, -4 }, { 12416, 10, -4 }, { -2229, 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 "00002AE100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -23182, 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 { 5074, 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 { "10857977 72 17917702526318194760", "16714656 1 18410013230163720951", "20651381 32 14056991694631928498", "29004967 10 16630530622090292720", "5460574 1 9655571907502506328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 12535, 10, -2 }, { 457, 10, -2 }, { 109, 10, -2 }, { 68, 10, -2 }, { 109, 10, -2 }, { 11, 10, -2 }, { 0, 10, 0 }, { 149, 10, -2 }, { -4, 10, -2 }, { -47, 10, -2 }, { 4, 10, -2 }, { -3, 10, -2 }, { 0, 10, 0 }, { -21, 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 { 203752, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 871, 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, 20, 15, 4, 10, 12, 18, 2, 21, 17, 19, 6, 8, 14, 7, 13, 9, 5, 3, 11, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "2", "1 -0.29", "5 0.29" } }, { 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 { "1", "1 6 hydrophobe" } } }, count { heavy-atom 6, 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 } } }