PC-Compounds ::= { { id { id cid 10044 }, 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 }, element { c, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7 }, aid2 { 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { 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 }, conformers { { x { { 6389, 10, -4 }, { -8723, 10, -4 }, { 1351, 10, -3 }, { 13617, 10, -4 }, { 8193, 10, -4 }, { -16492, 10, -4 }, { -16493, 10, -4 }, { -8991, 10, -4 }, { 9903, 10, -4 }, { 12017, 10, -4 }, { 24313, 10, -4 }, { 10044, 10, -4 }, { 24408, 10, -4 }, { 12177, 10, -4 }, { 3811, 10, -4 }, { 3637, 10, -4 }, { 18827, 10, -4 }, { -12138, 10, -4 }, { -26832, 10, -4 }, { -16871, 10, -4 }, { -17002, 10, -4 }, { -12055, 10, -4 }, { -26792, 10, -4 } }, y { { -1, 10, -4 }, { 0, 10, 0 }, { 12548, 10, -4 }, { -12315, 10, -4 }, { -23, 10, -3 }, { 12447, 10, -4 }, { -12449, 10, -4 }, { 8, 10, -4 }, { 21716, 10, -4 }, { 13511, 10, -4 }, { 12085, 10, -4 }, { -2166, 10, -3 }, { -11845, 10, -4 }, { -12927, 10, -4 }, { -9205, 10, -4 }, { 8509, 10, -4 }, { -172, 10, -4 }, { 21641, 10, -4 }, { 12034, 10, -4 }, { 13251, 10, -4 }, { -13177, 10, -4 }, { -21652, 10, -4 }, { -12099, 10, -4 } }, z { { -16, 10, -4 }, { -431, 10, -3 }, { -5521, 10, -4 }, { -5902, 10, -4 }, { 1528, 10, -3 }, { 239, 10, -4 }, { 23, 10, -3 }, { -153, 10, -2 }, { -748, 10, -4 }, { -16332, 10, -4 }, { -3706, 10, -4 }, { -146, 10, -3 }, { -4022, 10, -4 }, { -16746, 10, -4 }, { 19756, 10, -4 }, { 2004, 10, -3 }, { 17954, 10, -4 }, { -3772, 10, -4 }, { -3374, 10, -4 }, { 11144, 10, -4 }, { 11136, 10, -4 }, { -3661, 10, -4 }, { -3506, 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 "0000273C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 173961, 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 { 10174, 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 { "137420 1 7961233177670726922", "16714656 1 17832151519536584782", "20096714 4 18261679181480728357", "21040471 1 18268142055147104085", "23552333 60 17677878201498763019", "24536 1 18339065047584601653", "29004967 10 18049175654452595091", "5084963 1 18056475050399124341", "5943 1 13886613429690801433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 14406, 10, -2 }, { 218, 10, -2 }, { 15, 10, -1 }, { 107, 10, -2 }, { 55, 10, -2 }, { 2, 10, -2 }, { -44, 10, -2 }, { 0, 10, 0 }, { 18, 10, -2 }, { 13, 10, -2 }, { 24, 10, -2 }, { -38, 10, -2 }, { -1, 10, -2 }, { 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 { 256036, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 981, 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 "2010.05.05" }, value ivec { 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 { "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", "3 2 6 7 hydrophobe", "4 1 3 4 5 hydrophobe" } } }, count { heavy-atom 7, 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 } } }