PC-Compounds ::= { { id { id cid 11511 }, 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, 25, 26 }, element { c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 2, 4, 5, 9, 3, 10, 11, 6, 7, 12, 8, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 1, above 2, top 4, bottom 5, below 9, 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, 23, 24, 25, 26 }, conformers { { x { { 7027, 10, -4 }, { -1267, 10, -4 }, { -1633, 10, -3 }, { 2206, 10, -3 }, { 232, 10, -3 }, { -18948, 10, -4 }, { -23007, 10, -4 }, { 28145, 10, -4 }, { 6044, 10, -4 }, { 12, 10, -4 }, { 2717, 10, -4 }, { -20716, 10, -4 }, { 23705, 10, -4 }, { 2756, 10, -3 }, { -5939, 10, -4 }, { -4, 10, -3 }, { 10287, 10, -4 }, { -13801, 10, -4 }, { -15657, 10, -4 }, { -29667, 10, -4 }, { -33598, 10, -4 }, { -1904, 10, -3 }, { -23295, 10, -4 }, { 24578, 10, -4 }, { 25868, 10, -4 }, { 39036, 10, -4 } }, y { { 3567, 10, -4 }, { -4393, 10, -4 }, { -5824, 10, -4 }, { 3449, 10, -4 }, { 18113, 10, -4 }, { -12376, 10, -4 }, { 7956, 10, -4 }, { -10492, 10, -4 }, { -1108, 10, -4 }, { 84, 10, -4 }, { -14578, 10, -4 }, { -12097, 10, -4 }, { 849, 10, -3 }, { 9192, 10, -4 }, { 19231, 10, -4 }, { 22547, 10, -4 }, { 24319, 10, -4 }, { -22015, 10, -4 }, { -6121, 10, -4 }, { -14219, 10, -4 }, { 6459, 10, -4 }, { 14379, 10, -4 }, { 13116, 10, -4 }, { -16104, 10, -4 }, { -16197, 10, -4 }, { -9763, 10, -4 } }, z { { -3209, 10, -4 }, { 712, 10, -3 }, { 4093, 10, -4 }, { 324, 10, -4 }, { -4314, 10, -4 }, { -9473, 10, -4 }, { 4533, 10, -4 }, { 926, 10, -4 }, { -1308, 10, -3 }, { 17065, 10, -4 }, { 7861, 10, -4 }, { 11955, 10, -4 }, { 9927, 10, -4 }, { -7238, 10, -4 }, { -11335, 10, -4 }, { 5395, 10, -4 }, { -8616, 10, -4 }, { -10178, 10, -4 }, { -17829, 10, -4 }, { -10785, 10, -4 }, { 7045, 10, -4 }, { 12441, 10, -4 }, { -5066, 10, -4 }, { 9608, 10, -4 }, { -8131, 10, -4 }, { 1808, 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 "00002CF700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 152313, 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 { 20554, 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 { "12932764 1 18059865007708109488", "16714656 1 18336549291807667385", "18185500 45 18339363070954291563", "23552423 10 18265336294503727607", "24536 1 17898571135848794697", "29004967 10 18260552268167072384", "369184 2 17275102833926364955" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16464, 10, -2 }, { 373, 10, -2 }, { 153, 10, -2 }, { 88, 10, -2 }, { 126, 10, -2 }, { 4, 10, -1 }, { -5, 10, -2 }, { -102, 10, -2 }, { 1, 10, -1 }, { -9, 10, -2 }, { -28, 10, -2 }, { -3, 10, -1 }, { -11, 10, -2 }, { -39, 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 { 290379, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1104, 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, 7, 8, 3, 4, 6, 1, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "0" } }, { 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 { "4", "1 5 hydrophobe", "1 8 hydrophobe", "3 3 6 7 hydrophobe", "4 1 2 3 4 hydrophobe" } } }, count { heavy-atom 8, 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 1 } } }