PC-Compounds ::= { { id { id cid 11215 }, 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, 9, 8, 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 { { -2304, 10, -4 }, { 8875, 10, -4 }, { -15429, 10, -4 }, { -5623, 10, -4 }, { 2284, 10, -4 }, { 1288, 10, -3 }, { 21664, 10, -4 }, { -22347, 10, -4 }, { 4913, 10, -4 }, { -13524, 10, -4 }, { -22652, 10, -4 }, { 251, 10, -3 }, { -7431, 10, -4 }, { -14565, 10, -4 }, { -5438, 10, -4 }, { 11352, 10, -4 }, { 4249, 10, -4 }, { 20257, 10, -4 }, { 17382, 10, -4 }, { 4335, 10, -4 }, { 28846, 10, -4 }, { 19632, 10, -4 }, { 26606, 10, -4 }, { -16012, 10, -4 }, { -25245, 10, -4 }, { -31488, 10, -4 } }, y { { 4611, 10, -4 }, { -4941, 10, -4 }, { -3075, 10, -4 }, { 15544, 10, -4 }, { 11795, 10, -4 }, { -16184, 10, -4 }, { 2335, 10, -4 }, { -10084, 10, -4 }, { -9785, 10, -4 }, { -10423, 10, -4 }, { 3996, 10, -4 }, { 22816, 10, -4 }, { 11252, 10, -4 }, { 21185, 10, -4 }, { 18712, 10, -4 }, { 17705, 10, -4 }, { 4709, 10, -4 }, { -228, 10, -2 }, { -12267, 10, -4 }, { -22438, 10, -4 }, { -4801, 10, -4 }, { 97, 10, -2 }, { 7395, 10, -4 }, { -17837, 10, -4 }, { -3051, 10, -4 }, { -14962, 10, -4 } }, z { { -1725, 10, -4 }, { 3892, 10, -4 }, { -5226, 10, -4 }, { 8702, 10, -4 }, { -14625, 10, -4 }, { -5777, 10, -4 }, { 8348, 10, -4 }, { 6411, 10, -4 }, { 12912, 10, -4 }, { -13134, 10, -4 }, { -9533, 10, -4 }, { 9676, 10, -4 }, { 18613, 10, -4 }, { 5805, 10, -4 }, { -18202, 10, -4 }, { -13014, 10, -4 }, { -22733, 10, -4 }, { -1092, 10, -4 }, { -14947, 10, -4 }, { -8494, 10, -4 }, { 12549, 10, -4 }, { 16171, 10, -4 }, { 4, 10, -4 }, { 10802, 10, -4 }, { 14264, 10, -4 }, { 2861, 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 "00002BCF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 193105, 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 { 15256, 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 12873982547840838590", "137420 1 13428005978720765348", "14128692 85 17969790871777015302", "20096714 4 9655576305385539087", "20653091 64 17823991232256477139", "20711978 78 17631440181681124414", "21040471 1 17103107106203604052", "23552333 60 17897750844513933361", "24536 1 17768783417622462634", "29004967 10 18412259566657790515", "5084963 1 18188477000623519122", "5943 1 15765792347731988421", "68250623 7 16241893900546692369" } }, { 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 }, { 248, 10, -2 }, { 162, 10, -2 }, { 122, 10, -2 }, { 25, 10, -2 }, { 1, 10, -2 }, { 24, 10, -2 }, { -9, 10, -1 }, { -68, 10, -2 }, { -2, 10, -2 }, { 9, 10, -2 }, { -1, 10, -1 }, { 35, 10, -2 }, { 19, 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 { 294311, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1108, 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, 4, 2, 3, 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 { 2, 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 { "3", "1 8 hydrophobe", "3 1 4 5 hydrophobe", "3 2 6 7 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 } } }