PC-Compound ::= { id { id cid 33032 }, 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, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8 }, aid2 { 9, 18, 10, 19, 9, 10, 7, 16, 17, 7, 8, 11, 12, 9, 13, 10, 14, 15 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 9, below 13, parity clockwise, type tetrahedral } }, 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 { { 18673, 10, -4 }, { -31163, 10, -4 }, { 25878, 10, -4 }, { -29184, 10, -4 }, { 16806, 10, -4 }, { -1238, 10, -4 }, { 13856, 10, -4 }, { -9609, 10, -4 }, { 20137, 10, -4 }, { -24156, 10, -4 }, { -5282, 10, -4 }, { -2668, 10, -4 }, { 18836, 10, -4 }, { -9129, 10, -4 }, { -5643, 10, -4 }, { 26879, 10, -4 }, { 12786, 10, -4 }, { 22713, 10, -4 }, { -40615, 10, -4 } }, y { { 1474, 10, -3 }, { 7071, 10, -4 }, { 741, 10, -3 }, { -2347, 10, -4 }, { -17797, 10, -4 }, { -6649, 10, -4 }, { -797, 10, -3 }, { -832, 10, -4 }, { 5241, 10, -4 }, { 1132, 10, -4 }, { -16486, 10, -4 }, { -337, 10, -4 }, { -11268, 10, -4 }, { -7486, 10, -4 }, { 8967, 10, -4 }, { -19245, 10, -4 }, { -26805, 10, -4 }, { 23275, 10, -4 }, { 8235, 10, -4 } }, z { { -10053, 10, -4 }, { 10794, 10, -4 }, { 10154, 10, -4 }, { -9789, 10, -4 }, { 5894, 10, -4 }, { -7146, 10, -4 }, { -4512, 10, -4 }, { 4279, 10, -4 }, { -44, 10, -3 }, { 818, 10, -4 }, { -9894, 10, -4 }, { -16022, 10, -4 }, { -13708, 10, -4 }, { 12969, 10, -4 }, { 7156, 10, -4 }, { 6494, 10, -4 }, { 3327, 10, -4 }, { -7398, 10, -4 }, { 8441, 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 "0000810800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 64573, 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 { 40714, 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 18114172047710138944", "10857977 72 15936421056452836647", "12897270 3 15554175825776144829", "12932741 1 17167865236071508295", "12932764 1 18335707092039925015", "14390081 3 17847062198721526473", "15775835 57 18060704991489316993", "19973954 147 18114745928076065853", "21040471 1 18270684302234905758", "230 275 18410014338180945724", "23552423 10 17559964220941829943", "3248919 1 18334858337750954131" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 17734, 10, -2 }, { 465, 10, -2 }, { 128, 10, -2 }, { 104, 10, -2 }, { 276, 10, -2 }, { 18, 10, -2 }, { -2, 10, -2 }, { -111, 10, -2 }, { 54, 10, -2 }, { -87, 10, -2 }, { 5, 10, -2 }, { 1, 10, -2 }, { -11, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 33676, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1085, 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, 21, 16, 20, 22, 11, 26, 12, 29, 13, 27, 14, 18, 30, 4, 9, 3, 25, 10, 23, 5, 7, 19, 17, 24, 28, 2, 6, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 -0.65", "10 0.66", "16 0.36", "17 0.36", "18 0.5", "19 0.5", "2 -0.65", "3 -0.57", "4 -0.57", "5 -0.99", "7 0.33", "8 0.06", "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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 1 3 9 anion", "3 2 4 10 anion" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }