PC-Compounds ::= { { id { id cid 69600 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19 }, element { o, o, o, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 11 }, aid2 { 4, 11, 6, 19, 10, 7, 8, 6, 9, 10, 7, 12, 9, 13, 14, 15, 16, 17, 18 }, order { single, single, single, single, double, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { -28394, 10, -4 }, { 17835, 10, -4 }, { 34958, 10, -4 }, { -15326, 10, -4 }, { 11459, 10, -4 }, { 814, 10, -3 }, { -5254, 10, -4 }, { -12005, 10, -4 }, { 1387, 10, -4 }, { 25377, 10, -4 }, { -38179, 10, -4 }, { -7849, 10, -4 }, { -19318, 10, -4 }, { 3806, 10, -4 }, { 2706, 10, -3 }, { -48009, 10, -4 }, { -37596, 10, -4 }, { -37606, 10, -4 }, { 26678, 10, -4 } }, y { { -6292, 10, -4 }, { -17817, 10, -4 }, { 1946, 10, -4 }, { -2486, 10, -4 }, { 5311, 10, -4 }, { -8238, 10, -4 }, { -12137, 10, -4 }, { 11062, 10, -4 }, { 1496, 10, -3 }, { 96, 10, -2 }, { 4091, 10, -4 }, { -22694, 10, -4 }, { 19071, 10, -4 }, { 25559, 10, -4 }, { 20508, 10, -4 }, { -733, 10, -4 }, { 10166, 10, -4 }, { 10166, 10, -4 }, { -1386, 10, -3 } }, z { { 5, 10, -4 }, { 4, 10, -4 }, { 9, 10, -4 }, { 9, 10, -4 }, { -2, 10, -3 }, { -16, 10, -4 }, { -2, 10, -4 }, { 7, 10, -4 }, { -8, 10, -4 }, { 11, 10, -4 }, { -1, 10, -4 }, { 3, 10, -4 }, { 15, 10, -4 }, { -2, 10, -4 }, { 26, 10, -4 }, { -7, 10, -4 }, { -9096, 10, -4 }, { 9094, 10, -4 }, { -85, 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 "00010FE000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 373753, 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 { 20297, 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 { "10219947 1 18334577974859718589", "11062470 55 17312820489527422109", "11471102 20 18410288095264936453", "12032990 46 18410582811335832546", "12897270 3 18410856572567025980", "13380535 76 18409729577428010419", "14325111 11 18338799017189143329", "161256 15 18339084765853349646", "16945 1 18410575119022940709", "193761 8 17906170646513322308", "20201158 50 18407759244201191027", "20588541 1 18408606984656151907", "20645476 183 17678755650590839190", "20645477 70 18339355254794723919", "21040471 1 18266740366541605924", "21501502 16 18195248819139270688", "23235685 24 18336540603083578761", "23402655 69 18268696252753943613", "23463225 33 18334572434720957544", "23552423 10 18189620444997258826", "2748010 2 18265893545025134196", "29004967 10 18334018315014607609", "528886 8 18411695517102973139", "53655031 270 18412826867355079856", "53812653 166 18343297102046922536", "63268167 104 18412829066726397681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20877, 10, -2 }, { 491, 10, -2 }, { 154, 10, -2 }, { 59, 10, -2 }, { 159, 10, -2 }, { 2, 10, -1 }, { 0, 10, 0 }, { -46, 10, -2 }, { 0, 10, 0 }, { -41, 10, -2 }, { 0, 10, 0 }, { 2, 10, -2 }, { -2, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 437109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1178, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.36", "10 0.42", "11 0.28", "12 0.15", "13 0.15", "14 0.15", "15 0.06", "19 0.45", "2 -0.53", "3 -0.57", "4 0.08", "5 0.09", "6 0.08", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { "4", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "6 4 5 6 7 8 9 rings" } } }, count { heavy-atom 11, 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 5 } } }