PC-Compounds ::= { { id { id cid 51656408 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 3, value -1 }, { aid 5, value -1 }, { aid 7, value 1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15 }, aid2 { 15, 20, 10, 7, 7, 8, 8, 12, 13, 10, 11, 15, 12, 13, 16, 14, 14, 17, 18, 19 }, order { single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 8509, 10, -4 }, { 24197, 10, -4 }, { 23344, 10, -4 }, { 23782, 10, -4 }, { -37197, 10, -4 }, { -30422, 10, -4 }, { 19291, 10, -4 }, { -28029, 10, -4 }, { 1636, 10, -4 }, { 12001, 10, -4 }, { -11626, 10, -4 }, { 9103, 10, -4 }, { -14525, 10, -4 }, { -4159, 10, -4 }, { 4094, 10, -4 }, { -19588, 10, -4 }, { -6222, 10, -4 }, { 11574, 10, -4 }, { -5029, 10, -4 }, { 10021, 10, -4 } }, y { { 35336, 10, -4 }, { 9973, 10, -4 }, { -2294, 10, -3 }, { -20588, 10, -4 }, { 1646, 10, -4 }, { -19129, 10, -4 }, { -17579, 10, -4 }, { -6888, 10, -4 }, { 15261, 10, -4 }, { 596, 10, -3 }, { 11002, 10, -4 }, { -76, 10, -2 }, { -2558, 10, -4 }, { -11857, 10, -4 }, { 29961, 10, -4 }, { 18386, 10, -4 }, { -22478, 10, -4 }, { 31959, 10, -4 }, { 3526, 10, -3 }, { 44841, 10, -4 } }, z { { 8195, 10, -4 }, { -2421, 10, -4 }, { -9902, 10, -4 }, { 1192, 10, -3 }, { -303, 10, -4 }, { 1795, 10, -4 }, { 644, 10, -4 }, { 43, 10, -3 }, { -255, 10, -3 }, { -1748, 10, -4 }, { -1831, 10, -4 }, { -228, 10, -4 }, { -311, 10, -4 }, { 491, 10, -4 }, { -4181, 10, -4 }, { -2444, 10, -4 }, { 1679, 10, -4 }, { -11936, 10, -4 }, { -7147, 10, -4 }, { 6807, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "031436D800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 575943, 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 { 45836, 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 { "1 1 18121781904676608877", "10967382 1 18409731763803286189", "13140716 1 18265614269224627569", "13380535 76 17332243607192713908", "14648413 74 18336265760058463321", "14817 1 15480167552134246632", "15502708 68 18050564337559471777", "16945 1 18339079422892973253", "17990270 104 18410013281788075283", "19021347 4 17401202773105135897", "193761 8 18265334993424523308", "20510252 161 17621589523895470256", "20645477 70 18195244649480777319", "20711985 344 17907031576997673663", "20871998 184 17911227330654605278", "20871998 22 18340208470910987326", "21524375 3 17691970783439042381", "2334 1 18409730629800168181", "23419403 2 17682634624286647300", "23552423 10 18187373116175918151", "23557571 272 18125439714170664494", "241688 4 18265618675702863112", "257057 1 18336250250509746099", "2748010 2 18337946784034795757", "305870 269 17977938308968816545", "3071541 236 16680046350663185432", "7364860 26 18268995447847513861", "81228 2 17905328429206793721" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 26352, 10, -2 }, { 4, 10, 0 }, { 342, 10, -2 }, { 76, 10, -2 }, { 336, 10, -2 }, { 213, 10, -2 }, { -5, 10, -2 }, { -233, 10, -2 }, { -11, 10, -2 }, { -212, 10, -2 }, { -34, 10, -2 }, { -36, 10, -2 }, { -9, 10, -2 }, { 12, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55929, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1477, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.04.04" }, 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 { "18", "1 -0.68", "10 -0.17", "11 -0.15", "12 0.13", "13 0.13", "14 -0.15", "15 0.42", "16 0.15", "17 0.15", "2 -0.83", "20 0.4", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 0.91", "8 0.91", "9 -0.14" } }, { 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 { 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 { "9", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "6 9 10 11 12 13 14 rings" } } }, count { heavy-atom 15, 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 } } }