PC-Compounds ::= { { id { id cid 14101 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11 }, aid2 { 5, 12, 6, 12, 18, 5, 6, 7, 8, 9, 10, 13, 11, 14, 12, 15, 11, 16, 17 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, 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 { { -9143, 10, -4 }, { -6437, 10, -4 }, { -32707, 10, -4 }, { 4841, 10, -4 }, { 3181, 10, -4 }, { -7115, 10, -4 }, { 17642, 10, -4 }, { 14356, 10, -4 }, { -20102, 10, -4 }, { 28798, 10, -4 }, { 27161, 10, -4 }, { -20476, 10, -4 }, { 19107, 10, -4 }, { 13177, 10, -4 }, { -29085, 10, -4 }, { 38785, 10, -4 }, { 35874, 10, -4 }, { -39749, 10, -4 } }, y { { -14112, 10, -4 }, { 26517, 10, -4 }, { -12522, 10, -4 }, { 5751, 10, -4 }, { -8085, 10, -4 }, { 14305, 10, -4 }, { 11342, 10, -4 }, { -1644, 10, -3 }, { 7299, 10, -4 }, { 2961, 10, -4 }, { -10899, 10, -4 }, { -6115, 10, -4 }, { 22105, 10, -4 }, { -27241, 10, -4 }, { 13369, 10, -4 }, { 7233, 10, -4 }, { -17385, 10, -4 }, { -5812, 10, -4 } }, z { { 1, 10, -4 }, { 7, 10, -4 }, { -3, 10, -4 }, { -3, 10, -4 }, { -1, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -1, 10, -4 }, { 1, 10, -4 }, { 1, 10, -4 }, { 4, 10, -4 }, { -5, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { 1, 10, -4 }, { 4, 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 "0000371500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 30603, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 254, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10967382 1 18194682794004920710", "11206711 2 18337113358652955212", "12032990 46 18410300241195429811", "12423570 1 17917425389454008678", "12897270 3 18410572864307418294", "13380535 76 17908134387381762085", "14325111 11 18410855456049621732", "161256 15 18341611542384717200", "16945 1 18266741268637692902", "193761 8 17978510836588336647", "19973954 147 18339081458765389838", "20201158 50 18335136522535069011", "20871998 184 18201998785499353863", "21040471 1 17906171754973522336", "21501502 16 18338239245785626312", "2334 1 18410573998073282789", "23463225 33 18409450292863099398", "23552423 10 18260833665734209750", "23559900 14 17478894884223348966", "241688 4 18410012113314163633", "2748010 2 18411133640954698813", "5084963 1 18201156564103683418", "528886 8 18411695504202298971" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22935, 10, -2 }, { 403, 10, -2 }, { 209, 10, -2 }, { 59, 10, -2 }, { 1, 10, -1 }, { 7, 10, -1 }, { 0, 10, 0 }, { -12, 10, -1 }, { 0, 10, 0 }, { 43, 10, -2 }, { 0, 10, 0 }, { -4, 10, -2 }, { 0, 10, 0 }, { 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 { 503603, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1225, 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 { "18", "1 -0.16", "10 -0.15", "11 -0.15", "12 0.15", "13 0.15", "14 0.15", "15 0.15", "16 0.15", "17 0.15", "18 0.45", "2 -0.57", "3 -0.53", "4 0.09", "5 0.08", "6 0.47", "7 -0.15", "8 -0.15", "9 -0.14" } }, { 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 { 0, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "6 1 4 5 6 9 12 rings", "6 4 5 7 8 10 11 rings" } } }, count { heavy-atom 12, 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 3 } } }