PC-Compounds ::= { { id { id cid 137 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8 }, aid2 { 7, 9, 18, 9, 8, 16, 17, 6, 7, 10, 11, 9, 12, 13, 8, 14, 15 }, order { double, single, single, 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 }, conformers { { x { { -16165, 10, -4 }, { 34256, 10, -4 }, { 26632, 10, -4 }, { -38695, 10, -4 }, { -608, 10, -4 }, { 10704, 10, -4 }, { -14491, 10, -4 }, { -26039, 10, -4 }, { 24406, 10, -4 }, { 241, 10, -4 }, { 136, 10, -4 }, { 9816, 10, -4 }, { 10034, 10, -4 }, { -25495, 10, -4 }, { -2524, 10, -3 }, { -39332, 10, -4 }, { -39093, 10, -4 }, { 43174, 10, -4 } }, y { { 13592, 10, -4 }, { 8315, 10, -4 }, { -1307, 10, -3 }, { -1251, 10, -4 }, { -4875, 10, -4 }, { 5375, 10, -4 }, { 1405, 10, -4 }, { -8445, 10, -4 }, { -1045, 10, -4 }, { -11358, 10, -4 }, { -11182, 10, -4 }, { 11817, 10, -4 }, { 11651, 10, -4 }, { -14663, 10, -4 }, { -14808, 10, -4 }, { 4897, 10, -4 }, { 4762, 10, -4 }, { 423, 10, -3 } }, z { { -77, 10, -4 }, { 239, 10, -4 }, { 32, 10, -4 }, { 26, 10, -3 }, { -242, 10, -4 }, { -203, 10, -4 }, { -72, 10, -4 }, { 15, 10, -4 }, { 49, 10, -4 }, { 8556, 10, -4 }, { -9176, 10, -4 }, { 862, 10, -3 }, { -9163, 10, -4 }, { -8966, 10, -4 }, { 8874, 10, -4 }, { -7843, 10, -4 }, { 8479, 10, -4 }, { 374, 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 "0000008900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 58708, 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 { 30504, 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 17967531294072754743", "12932764 1 17346587578285217012", "14325111 11 18410856542465195141", "14390081 3 18412261740143428648", "15310529 11 18343579633701372518", "20645477 70 18340764849564601959", "23552423 10 18261114011139952194", "3248919 1 17022913336747480840", "5460574 1 9295291642352216430" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16263, 10, -2 }, { 597, 10, -2 }, { 112, 10, -2 }, { 57, 10, -2 }, { 58, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -34, 10, -2 }, { -7, 10, -2 }, { -18, 10, -2 }, { 0, 10, 0 }, { 1, 10, -2 }, { -1, 10, -2 }, { 1, 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 { 303245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 101, 10, 0 } } } } }, 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, 35, 21, 37, 39, 24, 30, 28, 8, 23, 41, 42, 3, 26, 29, 4, 31, 9, 19, 12, 40, 5, 38, 34, 32, 6, 27, 13, 14, 2, 36, 18, 17, 33, 22, 7, 10, 16, 25, 11, 15, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.57", "16 0.36", "17 0.36", "18 0.5", "2 -0.65", "3 -0.57", "4 -0.99", "5 0.06", "6 0.06", "7 0.45", "8 0.33", "9 0.66" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 9 anion" } } }, count { heavy-atom 9, 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 4 } } }