PC-Compound ::= { id { id cid 13802316 }, 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, 24, 25, 26, 27, 28 }, element { o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 14, 14, 15, 15, 17, 17, 18, 18 }, aid2 { 12, 13, 16, 8, 8, 12, 16, 25, 13, 16, 26, 19, 10, 12, 13, 20, 11, 21, 22, 14, 15, 17, 23, 18, 24, 19, 27, 19, 28 }, order { double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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, 24, 25, 26, 27, 28 }, conformers { { x { { 26827, 10, -4 }, { 26815, 10, -4 }, { 11408, 10, -4 }, { -44188, 10, -4 }, { -44193, 10, -4 }, { 18717, 10, -4 }, { 18714, 10, -4 }, { -38619, 10, -4 }, { 24592, 10, -4 }, { 13637, 10, -4 }, { -81, 10, -4 }, { 23694, 10, -4 }, { 23689, 10, -4 }, { -6426, 10, -4 }, { -643, 10, -3 }, { 15881, 10, -4 }, { -19212, 10, -4 }, { -19216, 10, -4 }, { -25607, 10, -4 }, { 34444, 10, -4 }, { 14741, 10, -4 }, { 14739, 10, -4 }, { -1623, 10, -4 }, { -163, 10, -3 }, { 1734, 10, -3 }, { 17335, 10, -4 }, { -23892, 10, -4 }, { -23898, 10, -4 } }, y { { -5738, 10, -4 }, { -5931, 10, -4 }, { 30349, 10, -4 }, { 5922, 10, -4 }, { 5823, 10, -4 }, { 12041, 10, -4 }, { 11947, 10, -4 }, { 3436, 10, -4 }, { -8712, 10, -4 }, { -19356, 10, -4 }, { -13382, 10, -4 }, { -805, 10, -4 }, { -91, 10, -3 }, { -1056, 10, -3 }, { -10667, 10, -4 }, { 18867, 10, -4 }, { -4986, 10, -4 }, { -5091, 10, -4 }, { -2249, 10, -4 }, { -13555, 10, -4 }, { -25904, 10, -4 }, { -25976, 10, -4 }, { -12723, 10, -4 }, { -12913, 10, -4 }, { 17191, 10, -4 }, { 17027, 10, -4 }, { -2922, 10, -4 }, { -311, 10, -3 } }, z { { 23719, 10, -4 }, { -23676, 10, -4 }, { -123, 10, -4 }, { 10954, 10, -4 }, { -10998, 10, -4 }, { 11677, 10, -4 }, { -11775, 10, -4 }, { -13, 10, -4 }, { 33, 10, -4 }, { 79, 10, -4 }, { 56, 10, -4 }, { 12879, 10, -4 }, { -12876, 10, -4 }, { 12124, 10, -4 }, { -12035, 10, -4 }, { -77, 10, -4 }, { 12101, 10, -4 }, { -12059, 10, -4 }, { 1, 10, -3 }, { 51, 10, -4 }, { 8829, 10, -4 }, { -8616, 10, -4 }, { 21627, 10, -4 }, { -21519, 10, -4 }, { 20328, 10, -4 }, { -20468, 10, -4 }, { 21694, 10, -4 }, { -21668, 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 "00D29B4C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 540233, 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 { 55945, 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 { "104564 63 17981624675124994652", "11086676 242 17969203604146045064", "11640471 11 17986659574917579112", "12725867 57 18342738473421223550", "13134695 92 18117820145286021902", "13464514 151 18195539301264060796", "14817 1 17545294408102352424", "15238133 3 18114465543815319756", "15775835 57 18271523194883144068", "15852999 172 17274530053114861678", "16945 1 18410573968288313923", "17357990 137 18341607161317478930", "17980427 23 17557106757577122248", "18186145 218 18060140912492266175", "18981168 100 18127143080355575354", "19784866 9 17386006200223963012", "20233049 118 18187086135372932964", "20559304 39 18334293119738380306", "20645477 70 10591754347458659089", "23175994 123 18187926106564637506", "23419403 2 17537958582639026258", "23557571 272 16844435219101122559", "23559900 14 15719386201346486815", "251288 83 13768214942636830857", "3060560 45 17988926617665442607", "3286 77 17968081058550690267", "474 4 18340197592085549441", "549884 4 18270414865866857628", "5939293 188 18339637940303527648", "7364860 26 15647055954231636482", "74978 22 18341337793848554279" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34672, 10, -2 }, { 605, 10, -2 }, { 19, 10, -1 }, { 182, 10, -2 }, { 724, 10, -2 }, { 12, 10, -1 }, { 0, 10, 0 }, { 129, 10, -2 }, { 0, 10, 0 }, { -117, 10, -2 }, { 0, 10, 0 }, { -104, 10, -2 }, { -29, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 748825, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1871, 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, 6, 9, 2, 3, 4, 8, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "25", "1 -0.57", "10 0.14", "11 -0.14", "12 0.57", "13 0.57", "14 -0.15", "15 -0.15", "16 0.69", "17 -0.15", "18 -0.15", "19 0.13", "2 -0.57", "23 0.15", "24 0.15", "25 0.37", "26 0.37", "27 0.15", "28 0.15", "3 -0.57", "4 -0.52", "5 -0.52", "6 -0.49", "7 -0.49", "8 0.91", "9 0.12" } }, { 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 { 36, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 anion", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 9 anion", "6 11 14 15 17 18 19 rings", "6 6 7 9 12 13 16 rings" } } }, count { heavy-atom 19, 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 } }