PC-Compounds ::= { { id { id cid 70251568 }, 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 }, element { o, o, o, o, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 12, 13, 9, 16, 11, 27, 13, 28, 14, 29, 15, 16, 10, 15, 26, 10, 11, 19, 13, 20, 12, 21, 14, 22, 23, 24, 25, 17, 18, 30, 31, 32, 33, 34, 35 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 11, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 9, bottom 13, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 12, bottom 9, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 14, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 4, below 23, parity counterclockwise, 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, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35 }, conformers { { x { { 20062, 10, -4 }, { -12912, 10, -4 }, { 8801, 10, -4 }, { 1096, 10, -3 }, { 46795, 10, -4 }, { -22129, 10, -4 }, { -21926, 10, -4 }, { -8674, 10, -4 }, { -1464, 10, -4 }, { -3955, 10, -4 }, { 11084, 10, -4 }, { 22979, 10, -4 }, { 8781, 10, -4 }, { 3569, 10, -3 }, { -17381, 10, -4 }, { -22423, 10, -4 }, { -20467, 10, -4 }, { -3382, 10, -3 }, { 539, 10, -4 }, { -11869, 10, -4 }, { 13141, 10, -4 }, { 24985, 10, -4 }, { 7458, 10, -4 }, { 35646, 10, -4 }, { 37017, 10, -4 }, { -488, 10, -3 }, { 1083, 10, -4 }, { 15925, 10, -4 }, { 54771, 10, -4 }, { -22867, 10, -4 }, { -29065, 10, -4 }, { -11806, 10, -4 }, { -30246, 10, -4 }, { -41391, 10, -4 }, { -38368, 10, -4 } }, y { { 8701, 10, -4 }, { -14981, 10, -4 }, { -434, 10, -3 }, { 391, 10, -3 }, { -2947, 10, -4 }, { 26857, 10, -4 }, { -22211, 10, -4 }, { 12958, 10, -4 }, { -10011, 10, -4 }, { 433, 10, -3 }, { -11062, 10, -4 }, { -4809, 10, -4 }, { 10094, 10, -4 }, { -4479, 10, -4 }, { 23499, 10, -4 }, { -20878, 10, -4 }, { 30979, 10, -4 }, { -25609, 10, -4 }, { -16302, 10, -4 }, { 404, 10, -3 }, { -21551, 10, -4 }, { -10531, 10, -4 }, { 20819, 10, -4 }, { 3885, 10, -4 }, { -13872, 10, -4 }, { 11555, 10, -4 }, { -8521, 10, -4 }, { 10238, 10, -4 }, { -2806, 10, -4 }, { 23983, 10, -4 }, { 37545, 10, -4 }, { 37007, 10, -4 }, { -33016, 10, -4 }, { -3029, 10, -3 }, { -17111, 10, -4 } }, z { { 3505, 10, -4 }, { -5836, 10, -4 }, { -20091, 10, -4 }, { 24871, 10, -4 }, { -53, 10, -4 }, { 8209, 10, -4 }, { 14167, 10, -4 }, { -4742, 10, -4 }, { 998, 10, -4 }, { 5876, 10, -4 }, { -7715, 10, -4 }, { -299, 10, -4 }, { 12205, 10, -4 }, { -8708, 10, -4 }, { -261, 10, -3 }, { 2014, 10, -4 }, { -15303, 10, -4 }, { -6489, 10, -4 }, { 9792, 10, -4 }, { 13476, 10, -4 }, { -10136, 10, -4 }, { 8856, 10, -4 }, { 14044, 10, -4 }, { -15773, 10, -4 }, { -14167, 10, -4 }, { -1406, 10, -3 }, { -2428, 10, -3 }, { 30332, 10, -4 }, { -5612, 10, -4 }, { -23361, 10, -4 }, { -13706, 10, -4 }, { -18169, 10, -4 }, { -13686, 10, -4 }, { -133, 10, -4 }, { -1164, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042FF43000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 337933, 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 { 55867, 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 { "1 1 17397551909422569431", "12138202 97 18267024955533136764", "12716301 132 18340470184621506034", "12725867 57 18052820535530230143", "12730499 353 17542793006428791053", "13681431 1 17831016102304012885", "14181834 199 17483973935582669503", "14817 1 13242923988453704217", "15501101 241 17630053890623300027", "16945 1 18341049631755242282", "17357779 13 18200580514668808207", "18534176 82 18271246015148114044", "19765921 60 17482832264345107857", "20711985 344 18334566954205693883", "20820808 20 17691970362553593344", "21452121 99 18121469441653503217", "22182313 1 17917132992881801656", "23382010 3 18055338159412580108", "23419403 2 17560505304942083568", "23526113 38 17702657744730199246", "23559900 14 18057322783171745950", "25 1 17769653105392415748", "2748010 2 17916851504809159912", "298252 57 17826238393342348504", "3060560 45 17756420465830389117", "3286 77 17059216023625630867", "5845 1 11748646085062999925", "68419 9 17677310737249961752", "7364860 26 17330555861502704027", "81228 2 18408325501500911529" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32437, 10, -2 }, { 517, 10, -2 }, { 326, 10, -2 }, { 157, 10, -2 }, { 424, 10, -2 }, { 139, 10, -2 }, { 37, 10, -2 }, { -176, 10, -2 }, { -93, 10, -2 }, { -494, 10, -2 }, { -56, 10, -2 }, { 14, 10, -2 }, { 31, 10, -2 }, { 71, 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 { 649609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1872, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 4, 14, 5, 11, 16, 12, 10, 7, 15, 13, 6, 3, 9, 17, 8, 2, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.56", "10 0.3", "11 0.28", "12 0.28", "13 0.56", "14 0.28", "15 0.57", "16 0.66", "17 0.06", "18 0.06", "2 -0.43", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.57", "8 -0.73", "9 0.28" } }, { 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 { 62, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "6 1 9 10 11 12 13 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }