PC-Compounds ::= { { id { id cid 11763 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { o, o, o, o, o, o, n, n, n, c, 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 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 16, 16, 16 }, aid2 { 7, 7, 8, 8, 9, 9, 11, 12, 13, 11, 14, 16, 12, 13, 15, 15, 17, 18, 19, 20, 21 }, order { single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 26057, 10, -4 }, { 26039, 10, -4 }, { -6953, 10, -4 }, { -6982, 10, -4 }, { -31856, 10, -4 }, { -3186, 10, -3 }, { 21653, 10, -4 }, { -5543, 10, -4 }, { -26022, 10, -4 }, { 14504, 10, -4 }, { 11223, 10, -4 }, { -2157, 10, -4 }, { -12258, 10, -4 }, { 4403, 10, -4 }, { -8978, 10, -4 }, { 2873, 10, -3 }, { 6771, 10, -4 }, { -16738, 10, -4 }, { 33939, 10, -4 }, { 33947, 10, -4 }, { 29471, 10, -4 } }, y { { -12353, 10, -4 }, { -12369, 10, -4 }, { -22155, 10, -4 }, { -22168, 10, -4 }, { 1963, 10, -4 }, { 1942, 10, -4 }, { -8259, 10, -4 }, { -16334, 10, -4 }, { 3505, 10, -4 }, { 15036, 10, -4 }, { 1478, 10, -4 }, { -2459, 10, -4 }, { 716, 10, -3 }, { 24656, 10, -4 }, { 20718, 10, -4 }, { 19639, 10, -4 }, { 35263, 10, -4 }, { 28336, 10, -4 }, { 1606, 10, -3 }, { 16058, 10, -4 }, { 30571, 10, -4 } }, z { { -10982, 10, -4 }, { 10971, 10, -4 }, { 10986, 10, -4 }, { -10967, 10, -4 }, { -10982, 10, -4 }, { 1097, 10, -3 }, { -7, 10, -4 }, { 4, 10, -4 }, { -4, 10, -4 }, { 0, 10, 0 }, { -9, 10, -4 }, { -8, 10, -4 }, { 2, 10, -4 }, { 1, 10, -3 }, { 1, 10, -3 }, { 6, 10, -4 }, { 18, 10, -4 }, { 16, 10, -4 }, { 8949, 10, -4 }, { -893, 10, -3 }, { 5, 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 "00002DF300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 603171, 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 { 50995, 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 { "10353120 184 18266468606838986789", "10967382 1 18410856598384516804", "11206711 2 18191589635868052157", "11680986 33 18338527455049563106", "12382932 28 18267018534652293184", "12423570 1 11975114943109307041", "12524768 44 18413111688222005844", "13140716 1 18410294739284145914", "13172582 1 18340204089933121011", "13380535 21 18193291886215955844", "13380535 76 18267014132347562276", "14614273 12 17829594403382988797", "15219459 52 18341888606192482351", "16945 1 18338797797423712519", "193761 8 18122625225768419076", "20588541 1 18338519767142999348", "20645477 70 18411973651280929997", "21501502 16 18267298922912411934", "2334 1 18266457800653991947", "23402539 116 18197765606125295350", "23419403 2 15521612732383919221", "23559900 14 17191224129425280630", "2748010 2 18338525264616358982", "5084963 1 17987795202883090544", "5255222 1 18266452290242989461", "53812654 25 18199731661337262668", "63268167 104 18340761632881750381", "7364860 26 18272933847433652408" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27911, 10, -2 }, { 41, 10, -1 }, { 266, 10, -2 }, { 94, 10, -2 }, { 72, 10, -2 }, { 12, 10, -2 }, { 0, 10, 0 }, { -39, 10, -2 }, { 0, 10, 0 }, { -74, 10, -2 }, { 0, 10, 0 }, { 2, 10, -1 }, { 4, 10, -1 }, { 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 { 591859, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1571, 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 -0.14", "11 0.13", "12 0.13", "13 0.13", "14 -0.15", "15 -0.15", "16 0.14", "17 0.15", "18 0.15", "2 -0.52", "3 -0.52", "4 -0.52", "5 -0.52", "6 -0.52", "7 0.91", "8 0.91", "9 0.91" } }, { 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 { "10", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "6 10 11 12 13 14 15 rings" } } }, count { heavy-atom 16, 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 } } }