PC-Compounds ::= { { id { id cid 2726311 }, 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 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 8, 10, 10, 11, 11, 12, 12, 15, 15, 15, 16, 16, 16 }, aid2 { 13, 6, 8, 9, 14, 14, 14, 15, 16, 9, 8, 9, 10, 11, 12, 17, 13, 18, 13, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, 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, 24, 25 }, conformers { { x { { 49848, 10, -4 }, { 12932, 10, -4 }, { -16729, 10, -4 }, { -17572, 10, -4 }, { -36413, 10, -4 }, { -818, 10, -4 }, { 7351, 10, -4 }, { 1778, 10, -3 }, { -3929, 10, -4 }, { 1009, 10, -3 }, { 31073, 10, -4 }, { 23379, 10, -4 }, { 33658, 10, -4 }, { -23099, 10, -4 }, { -44605, 10, -4 }, { -42945, 10, -4 }, { 2221, 10, -4 }, { 38884, 10, -4 }, { 25569, 10, -4 }, { -39049, 10, -4 }, { -53277, 10, -4 }, { -47968, 10, -4 }, { -51545, 10, -4 }, { -3627, 10, -3 }, { -46376, 10, -4 } }, y { { 13497, 10, -4 }, { -22285, 10, -4 }, { -6907, 10, -4 }, { 8849, 10, -4 }, { 4881, 10, -4 }, { -22362, 10, -4 }, { -1443, 10, -4 }, { -9794, 10, -4 }, { -9863, 10, -4 }, { 11994, 10, -4 }, { -5781, 10, -4 }, { 16384, 10, -4 }, { 7643, 10, -4 }, { 281, 10, -3 }, { 14654, 10, -4 }, { -2275, 10, -4 }, { 18886, 10, -4 }, { -12725, 10, -4 }, { 26794, 10, -4 }, { 19571, 10, -4 }, { 9549, 10, -4 }, { 22219, 10, -4 }, { -7699, 10, -4 }, { -9386, 10, -4 }, { 502, 10, -3 } }, z { { 239, 10, -4 }, { 3749, 10, -4 }, { -4441, 10, -4 }, { 12278, 10, -4 }, { -715, 10, -4 }, { 1748, 10, -4 }, { -2257, 10, -4 }, { 1353, 10, -4 }, { -1816, 10, -4 }, { -5202, 10, -4 }, { 2302, 10, -4 }, { -4346, 10, -4 }, { -661, 10, -4 }, { 3091, 10, -4 }, { 6312, 10, -4 }, { -11634, 10, -4 }, { -8102, 10, -4 }, { 5174, 10, -4 }, { -6627, 10, -4 }, { 14336, 10, -4 }, { 10599, 10, -4 }, { -837, 10, -4 }, { -7598, 10, -4 }, { -16536, 10, -4 }, { -19029, 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 "002999A700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 329146, 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 { 15321, 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 { "10465860 228 18339648823760588147", "10980938 120 18335136458083926006", "11471102 20 18334852805790820542", "11543360 7 16271924964873667444", "12119455 92 17967524696860634796", "12236239 1 18202560666496405333", "13380535 76 18410012169317699150", "13583140 156 16950557831056589609", "14251717 144 18408880715991489839", "14897335 6 18411417345098687238", "14993402 34 18410013251807440524", "15196674 1 18411139125543474656", "15536298 74 18271808986660728862", "15775835 57 18342461438955575641", "16945 1 18334580118422874230", "18186145 218 18409731733728082767", "200 152 18343294890729316407", "204376 136 18334298699101221434", "21499 59 18410008849265606063", "21524375 3 18410855503099102838", "231179 274 17894342281063405980", "23402539 116 17775564247301497740", "23402655 69 18272649026376634125", "23557571 272 16702022023558912919", "25 1 18407760334964615622", "293599 30 18335425703337256068", "474 4 18335422386926093129", "4990 188 17918001568090921972", "5104073 3 18408323284907572795", "57096353 35 18202273715420542237", "633830 44 18342463607940226471", "7364860 26 18199473168799488654", "77492 1 18131061602800971223" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30357, 10, -2 }, { 854, 10, -2 }, { 192, 10, -2 }, { 85, 10, -2 }, { 275, 10, -2 }, { 65, 10, -2 }, { -2, 10, -2 }, { -46, 10, -1 }, { -26, 10, -2 }, { -63, 10, -2 }, { 18, 10, -2 }, { 58, 10, -2 }, { -12, 10, -2 }, { -73, 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 { 640581, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1733, 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, 21, 16, 10, 19, 4, 17, 5, 7, 20, 15, 6, 2, 18, 3, 14, 13, 9, 12, 8, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.18", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.18", "14 0.78", "15 0.3", "16 0.3", "17 0.15", "18 0.15", "19 0.15", "2 -0.02", "3 -0.21", "4 -0.57", "5 -0.66", "6 -0.41", "8 0.14", "9 0.35" } }, { 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 { 3, 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 4 acceptor", "5 2 6 7 8 9 rings", "6 7 8 10 11 12 13 rings" } } }, count { heavy-atom 16, 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 } } }