PC-Compounds ::= { { id { id cid 7321 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value -1 }, { aid 5, value 1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13 }, aid2 { 5, 5, 7, 7, 8, 9, 17, 18, 10, 9, 11, 12, 11, 13, 14, 13, 15, 16 }, order { single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, 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 }, conformers { { x { { 19188, 10, -4 }, { 32821, 10, -4 }, { -36804, 10, -4 }, { -28328, 10, -4 }, { 21262, 10, -4 }, { 24793, 10, -4 }, { -26959, 10, -4 }, { 10108, 10, -4 }, { 11867, 10, -4 }, { -13859, 10, -4 }, { -2756, 10, -4 }, { 764, 10, -4 }, { -12099, 10, -4 }, { -4175, 10, -4 }, { 1991, 10, -4 }, { -20513, 10, -4 }, { 33147, 10, -4 }, { 25731, 10, -4 } }, y { { -23057, 10, -4 }, { -5851, 10, -4 }, { 3482, 10, -4 }, { -16767, 10, -4 }, { -10697, 10, -4 }, { 17692, 10, -4 }, { -4296, 10, -4 }, { -1861, 10, -4 }, { 11978, 10, -4 }, { 1188, 10, -4 }, { -7256, 10, -4 }, { 2042, 10, -3 }, { 15025, 10, -4 }, { -18039, 10, -4 }, { 31222, 10, -4 }, { 21907, 10, -4 }, { 12041, 10, -4 }, { 27768, 10, -4 } }, z { { 14, 10, -4 }, { -2, 10, -4 }, { 8, 10, -4 }, { -9, 10, -4 }, { 3, 10, -4 }, { -2, 10, -4 }, { 1, 10, -4 }, { -1, 10, -3 }, { -4, 10, -4 }, { -1, 10, -4 }, { -8, 10, -4 }, { 4, 10, -4 }, { 6, 10, -4 }, { -1, 10, -3 }, { 1, 10, -3 }, { 12, 10, -4 }, { -28, 10, -4 }, { -4, 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 "00001C9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 563867, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45835, 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 { "11471102 20 18410288142514994381", "12932764 1 17385994066672125131", "14128692 85 18411423890607675852", "14251717 144 18267296706656630783", "14325111 11 18338797935063132549", "161256 15 18409727348540346428", "16945 1 18338797797439530276", "17990270 104 18336263565040063691", "193761 8 18266740182006218436", "20201158 50 18408321073020630419", "20645477 70 18412259562927579119", "20871998 184 17985540048763198950", "20871998 22 18270688545467584334", "21501502 16 18411423869080429593", "23463225 33 18411138013146958029", "23552423 10 18334580143818118661", "23559900 14 17477197229632544558", "241688 4 18264208019559520568", "2748010 2 18337953501310795133", "63268167 104 18340209686623914257", "7364860 26 18343020012569430936", "8809292 202 18259990383154953315" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 22911, 10, -2 }, { 463, 10, -2 }, { 217, 10, -2 }, { 56, 10, -2 }, { 166, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { 134, 10, -2 }, { 0, 10, 0 }, { -78, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 486534, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1284, 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 { 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 { "18", "1 -0.52", "10 0.13", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.4", "18 0.4", "2 -0.52", "3 -0.52", "4 -0.52", "5 0.91", "6 -0.9", "7 0.91", "8 0.13", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "9", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 6 cation", "1 6 donor", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 13, 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 } } }