PC-Compounds ::= { { id { id cid 8150 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, element { o, o, o, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 4, 5, 6, 8, 7, 9, 6, 10, 11, 7, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, single, single, single, 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, 21, 22, 23 }, conformers { { x { { -7, 10, -4 }, { 35667, 10, -4 }, { -35664, 10, -4 }, { 11752, 10, -4 }, { -11749, 10, -4 }, { 23909, 10, -4 }, { -23909, 10, -4 }, { 4741, 10, -3 }, { -47409, 10, -4 }, { 11932, 10, -4 }, { 1191, 10, -3 }, { -11934, 10, -4 }, { -11911, 10, -4 }, { 2369, 10, -3 }, { 23798, 10, -4 }, { -23692, 10, -4 }, { -238, 10, -2 }, { 56097, 10, -4 }, { 47796, 10, -4 }, { 47791, 10, -4 }, { -47794, 10, -4 }, { -56095, 10, -4 }, { -47797, 10, -4 } }, y { { 2852, 10, -4 }, { -4091, 10, -4 }, { -4091, 10, -4 }, { -5153, 10, -4 }, { -5146, 10, -4 }, { 3912, 10, -4 }, { 3915, 10, -4 }, { 3903, 10, -4 }, { 3899, 10, -4 }, { -11618, 10, -4 }, { -11627, 10, -4 }, { -11612, 10, -4 }, { -11623, 10, -4 }, { 10488, 10, -4 }, { 10277, 10, -4 }, { 10491, 10, -4 }, { 1028, 10, -3 }, { -2732, 10, -4 }, { 1041, 10, -3 }, { 9896, 10, -4 }, { 9892, 10, -4 }, { -2738, 10, -4 }, { 10407, 10, -4 } }, z { { 0, 10, 0 }, { 147, 10, -4 }, { -147, 10, -4 }, { -2, 10, -3 }, { 2, 10, -3 }, { -4, 10, -3 }, { 4, 10, -3 }, { -86, 10, -4 }, { 85, 10, -4 }, { 8838, 10, -4 }, { -8871, 10, -4 }, { -8837, 10, -4 }, { 887, 10, -3 }, { 8735, 10, -4 }, { -8972, 10, -4 }, { -8735, 10, -4 }, { 8973, 10, -4 }, { 102, 10, -4 }, { 8705, 10, -4 }, { -9234, 10, -4 }, { 9233, 10, -4 }, { -102, 10, -4 }, { -8705, 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 "00001FD600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 187646, 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 { 15223, 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 18410575088958059202", "14123238 8 18410855473013076748", "17834076 25 18410575084663085412", "18342897 14 18410012134715185824", "20645477 70 17702953530728189158", "20719005 15 18410573989451712674", "22485316 2 18410571790423461699", "23402539 116 18272926124850073133", "366044 4 18409448094135710803", "42788 4 18410856559639822052" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 16761, 10, -2 }, { 1008, 10, -2 }, { 76, 10, -2 }, { 58, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -144, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { 0, 10, 0 }, { -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 { 293549, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1117, 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 { 4, 29, 40, 63, 42, 48, 7, 60, 36, 37, 22, 58, 35, 28, 11, 45, 16, 51, 49, 18, 20, 6, 57, 10, 34, 46, 8, 44, 54, 59, 3, 12, 47, 27, 1, 55, 30, 9, 25, 50, 2, 5, 21, 26, 24, 31, 52, 53, 32, 23, 33, 43, 19, 38, 15, 62, 41, 56, 17, 39, 61, 13, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.56", "2 -0.56", "3 -0.56", "4 0.28", "5 0.28", "6 0.28", "7 0.28", "8 0.28", "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 { 6, 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 { "3", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor" } } }, 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 1 } } }