PC-Compounds ::= { { id { id cid 7820 }, 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, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 9, 9, 9, 10, 10, 10 }, aid2 { 7, 9, 8, 10, 7, 8, 6, 7, 11, 12, 8, 13, 14, 15, 16, 17, 18, 19, 20 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, 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, 20 }, conformers { { x { { -29164, 10, -4 }, { 29175, 10, -4 }, { -20982, 10, -4 }, { 20966, 10, -4 }, { -5869, 10, -4 }, { 587, 10, -3 }, { -19299, 10, -4 }, { 19297, 10, -4 }, { -42545, 10, -4 }, { 42553, 10, -4 }, { -538, 10, -3 }, { -529, 10, -3 }, { 521, 10, -3 }, { 5466, 10, -4 }, { -44114, 10, -4 }, { -44565, 10, -4 }, { -49402, 10, -4 }, { 49421, 10, -4 }, { 44217, 10, -4 }, { 44462, 10, -4 } }, y { { 7341, 10, -4 }, { -7335, 10, -4 }, { -14217, 10, -4 }, { 14214, 10, -4 }, { 4872, 10, -4 }, { -489, 10, -3 }, { -2103, 10, -4 }, { 2099, 10, -4 }, { 2266, 10, -4 }, { -2247, 10, -4 }, { 10991, 10, -4 }, { 11525, 10, -4 }, { -11177, 10, -4 }, { -11377, 10, -4 }, { -3887, 10, -4 }, { -349, 10, -3 }, { 10774, 10, -4 }, { -10747, 10, -4 }, { 393, 10, -3 }, { 3489, 10, -4 } }, z { { 297, 10, -4 }, { 323, 10, -4 }, { -383, 10, -4 }, { -317, 10, -4 }, { -447, 10, -4 }, { -173, 10, -4 }, { -158, 10, -4 }, { -43, 10, -4 }, { 521, 10, -4 }, { 38, 10, -3 }, { -9528, 10, -4 }, { 8249, 10, -4 }, { 8784, 10, -4 }, { -9, 10, -1 }, { 9431, 10, -4 }, { -8563, 10, -4 }, { 88, 10, -3 }, { 681, 10, -4 }, { 9257, 10, -4 }, { -874, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00001E8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 11054, 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 { 10149, 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 { "11062470 55 15913325784182426561", "12932764 1 17168129165779578694", "14325111 11 18410855507420287820", "20201158 50 18343304742835952894", "20279233 1 17489312987990362078", "20645477 70 18200877262597254838", "20719005 15 18410575089359024811", "21119208 17 18410856551049854988", "23402539 116 18060129921776483357" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 18232, 10, -2 }, { 767, 10, -2 }, { 106, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -19, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { -3, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 340792, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1145, 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 "2012.02.08" }, value ivec { 1, 8, 4, 21, 3, 9, 27, 10, 14, 26, 24, 15, 28, 16, 7, 5, 2, 19, 18, 20, 12, 23, 25, 17, 13, 22, 11, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.43", "10 0.28", "2 -0.43", "3 -0.57", "4 -0.57", "5 0.06", "6 0.06", "7 0.66", "8 0.66", "9 0.28" } }, { 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 { 5, 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 { "2", "1 3 acceptor", "1 4 acceptor" } } }, count { heavy-atom 10, 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 } } }