PC-Compounds ::= { { id { id cid 57274931 }, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, element { cl, cl, f, f, f, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 16, 20, 18, 25, 25, 15, 19, 17, 25, 24, 26, 24, 11, 17, 23, 13, 13, 14, 18, 16, 15, 28, 20, 17, 21, 22, 29, 30, 21, 33, 24, 31, 32, 34, 35, 36, 39, 27, 37, 38, 40, 41, 42 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, double, double, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -18525, 10, -4 }, { 37761, 10, -4 }, { -10798, 10, -4 }, { -62737, 10, -4 }, { -45389, 10, -4 }, { 2601, 10, -3 }, { -49921, 10, -4 }, { 47654, 10, -4 }, { 60842, 10, -4 }, { -40365, 10, -4 }, { -28642, 10, -4 }, { -5986, 10, -4 }, { -19913, 10, -4 }, { 3433, 10, -4 }, { 16971, 10, -4 }, { -26014, 10, -4 }, { -39337, 10, -4 }, { -1867, 10, -4 }, { 26606, 10, -4 }, { 21089, 10, -4 }, { 1167, 10, -3 }, { 40635, 10, -4 }, { -52422, 10, -4 }, { 51025, 10, -4 }, { -49928, 10, -4 }, { 56624, 10, -4 }, { 51522, 10, -4 }, { 257, 10, -4 }, { 19564, 10, -4 }, { 23641, 10, -4 }, { 4352, 10, -3 }, { 41071, 10, -4 }, { 14718, 10, -4 }, { -55131, 10, -4 }, { -50429, 10, -4 }, { -60479, 10, -4 }, { 57192, 10, -4 }, { 66592, 10, -4 }, { -44183, 10, -4 }, { 41482, 10, -4 }, { 50748, 10, -4 }, { 58168, 10, -4 } }, y { { -18517, 10, -4 }, { 22122, 10, -4 }, { 27602, 10, -4 }, { -23618, 10, -4 }, { -31786, 10, -4 }, { 2135, 10, -4 }, { -9643, 10, -4 }, { -15495, 10, -4 }, { -5098, 10, -4 }, { 11591, 10, -4 }, { 18155, 10, -4 }, { 11855, 10, -4 }, { 8619, 10, -4 }, { 5455, 10, -4 }, { 8564, 10, -4 }, { -3935, 10, -4 }, { -1668, 10, -4 }, { 21367, 10, -4 }, { -12033, 10, -4 }, { 18077, 10, -4 }, { 24479, 10, -4 }, { -17014, 10, -4 }, { 18803, 10, -4 }, { -11687, 10, -4 }, { -2089, 10, -3 }, { -11228, 10, -4 }, { -16214, 10, -4 }, { -1832, 10, -4 }, { -1636, 10, -3 }, { -15323, 10, -4 }, { -13635, 10, -4 }, { -27954, 10, -4 }, { 31912, 10, -4 }, { 25034, 10, -4 }, { 25014, 10, -4 }, { 11785, 10, -4 }, { -293, 10, -4 }, { -15355, 10, -4 }, { -1918, 10, -3 }, { -12315, 10, -4 }, { -27136, 10, -4 }, { -13142, 10, -4 } }, z { { 4136, 10, -4 }, { 3739, 10, -4 }, { 16548, 10, -4 }, { 10172, 10, -4 }, { -86, 10, -4 }, { -15433, 10, -4 }, { -2406, 10, -4 }, { 4762, 10, -4 }, { -11055, 10, -4 }, { -5627, 10, -4 }, { -5326, 10, -4 }, { -614, 10, -4 }, { -1967, 10, -4 }, { -867, 10, -3 }, { -7389, 10, -4 }, { -138, 10, -4 }, { -2591, 10, -4 }, { 8721, 10, -4 }, { -14348, 10, -4 }, { 1946, 10, -4 }, { 1, 10, 0 }, { -17547, 10, -4 }, { -8981, 10, -4 }, { -7917, 10, -4 }, { 6581, 10, -4 }, { 15068, 10, -4 }, { 28421, 10, -4 }, { -16098, 10, -4 }, { -21546, 10, -4 }, { -4304, 10, -4 }, { -27571, 10, -4 }, { -17446, 10, -4 }, { 17321, 10, -4 }, { -422, 10, -4 }, { -17754, 10, -4 }, { -11241, 10, -4 }, { 15166, 10, -4 }, { 13154, 10, -4 }, { 15742, 10, -4 }, { 30399, 10, -4 }, { 28419, 10, -4 }, { 36543, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0369F23300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 553454, 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 { 30449, 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 { "10670039 82 10159693616883316562", "11796584 16 18335138648591054644", "11809386 21 18040435486748265459", "11963148 33 17977941620404926294", "13782708 43 18335983155568923591", "14251751 18 18261106361676578122", "14747281 78 11892429277073901731", "15183329 4 17968096378461450765", "17980427 23 11887951052012641625", "1979834 28 17489594476100050470", "20511986 3 17749381551919984414", "20567600 70 18412265064516745962", "20626108 58 18186520982380649406", "21033648 29 16629101175828754618", "21033650 10 17458345208845939381", "21065201 7 18260260872143416741", "21781051 124 17023476369012761203", "23559900 14 18413106151925272100", "3004659 81 18335707126536748732", "316301 35 18264771132879967451", "3411729 13 18339634659929747496", "439807 62 18040156236427672115", "5104073 3 18342740736642551593", "613672 6 18201995482727447628", "8863177 126 18268156529345472103", "9709674 26 18265617761323033437" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50413, 10, -2 }, { 144, 10, -1 }, { 323, 10, -2 }, { 167, 10, -2 }, { 41, 10, -2 }, { 8, 10, -2 }, { 59, 10, -2 }, { 1012, 10, -2 }, { 16, 10, -1 }, { 209, 10, -2 }, { 104, 10, -2 }, { -29, 10, -1 }, { 61, 10, -2 }, { 92, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1045118, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2911, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 36, 41, 59, 47, 24, 30, 48, 44, 21, 50, 37, 52, 32, 31, 26, 2, 61, 63, 42, 45, 43, 3, 7, 16, 15, 9, 22, 14, 34, 33, 51, 6, 29, 13, 40, 17, 39, 38, 35, 58, 10, 27, 62, 19, 11, 56, 5, 49, 57, 4, 53, 54, 12, 28, 46, 60, 25, 8, 23, 18, 55, 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 { "28", "1 -0.12", "10 0.31", "11 -0.71", "12 0.05", "13 0.23", "14 -0.15", "15 0.08", "16 0.12", "17 -0.09", "18 0.19", "19 0.28", "2 -0.18", "20 0.18", "21 -0.15", "22 0.06", "23 0.26", "24 0.66", "25 0.96", "26 0.28", "28 0.15", "3 -0.19", "33 0.15", "4 -0.34", "5 -0.34", "6 -0.36", "7 -0.34", "8 -0.43", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 9, 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 11 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 acceptor", "5 10 11 13 16 17 rings", "6 12 14 15 18 20 21 rings" } } }, count { heavy-atom 27, 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 } } }