PC-Compounds ::= { { id { id cid 11675 }, 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, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 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 } }, 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 { { -7985, 10, -4 }, { 7985, 10, -4 }, { -13783, 10, -4 }, { -13783, 10, -4 }, { -13784, 10, -4 }, { 13783, 10, -4 }, { 13782, 10, -4 }, { 13783, 10, -4 }, { -10759, 10, -4 }, { -24751, 10, -4 }, { -10758, 10, -4 }, { -10759, 10, -4 }, { -10759, 10, -4 }, { -24751, 10, -4 }, { -1076, 10, -3 }, { -24752, 10, -4 }, { -1076, 10, -3 }, { 24751, 10, -4 }, { 10759, 10, -4 }, { 10761, 10, -4 }, { 10758, 10, -4 }, { 10759, 10, -4 }, { 2475, 10, -3 }, { 1076, 10, -3 }, { 24752, 10, -4 }, { 10759, 10, -4 } }, y { { 0, 10, 0 }, { 1, 10, -4 }, { -14133, 10, -4 }, { 4898, 10, -4 }, { 9236, 10, -4 }, { -4897, 10, -4 }, { -9236, 10, -4 }, { 14133, 10, -4 }, { -21239, 10, -4 }, { -1392, 10, -3 }, { -18143, 10, -4 }, { 15162, 10, -4 }, { -1514, 10, -4 }, { 4823, 10, -4 }, { 6077, 10, -4 }, { 9096, 10, -4 }, { 19657, 10, -4 }, { -4822, 10, -4 }, { 1514, 10, -4 }, { -15161, 10, -4 }, { -6078, 10, -4 }, { -19658, 10, -4 }, { -9096, 10, -4 }, { 18142, 10, -4 }, { 13919, 10, -4 }, { 21239, 10, -4 } }, z { { 0, 10, 0 }, { 0, 10, 0 }, { -2504, 10, -4 }, { 13491, 10, -4 }, { -10987, 10, -4 }, { -13491, 10, -4 }, { 10987, 10, -4 }, { 2505, 10, -4 }, { 5245, 10, -4 }, { -2467, 10, -4 }, { -12224, 10, -4 }, { 1577, 10, -3 }, { 21824, 10, -4 }, { 13287, 10, -4 }, { -21015, 10, -4 }, { -10821, 10, -4 }, { -9601, 10, -4 }, { -13287, 10, -4 }, { -21824, 10, -4 }, { -1577, 10, -3 }, { 21015, 10, -4 }, { 9599, 10, -4 }, { 10821, 10, -4 }, { 12224, 10, -4 }, { 2467, 10, -4 }, { -5243, 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 "00002D9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 297627, 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 { 10172, 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 13988086554649022507", "21040471 1 17750504092508247973", "23552333 60 18266731566422875867", "24536 1 17846497032311675241", "29004967 10 17533493693172099635", "5084963 1 18122056778552621832" } }, { 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 }, { 22, 10, -1 }, { 139, 10, -2 }, { 139, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 299382, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 111, 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 "2010.05.05" }, value ivec { 1, 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 { "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 { 1, 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", "4 1 3 4 5 hydrophobe", "4 2 6 7 8 hydrophobe" } } }, 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 } } }