PC-Compounds ::= { { id { id cid 2734162 }, 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 { n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 3, 6, 7, 6, 8, 10, 4, 11, 12, 5, 13, 14, 9, 15, 16, 17, 8, 18, 19, 20, 21, 22, 23, 24, 25 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 { { -2613, 10, -4 }, { -19715, 10, -4 }, { 10011, 10, -4 }, { 22119, 10, -4 }, { 23322, 10, -4 }, { -8417, 10, -4 }, { -10157, 10, -4 }, { -21051, 10, -4 }, { 35545, 10, -4 }, { -29045, 10, -4 }, { 10767, 10, -4 }, { 9711, 10, -4 }, { 21394, 10, -4 }, { 31187, 10, -4 }, { 14488, 10, -4 }, { 23963, 10, -4 }, { -4757, 10, -4 }, { -6711, 10, -4 }, { -29682, 10, -4 }, { 35011, 10, -4 }, { 44734, 10, -4 }, { 36216, 10, -4 }, { -25387, 10, -4 }, { -30087, 10, -4 }, { -38744, 10, -4 } }, y { { 7456, 10, -4 }, { -5267, 10, -4 }, { 12776, 10, -4 }, { 7404, 10, -4 }, { -7819, 10, -4 }, { -3656, 10, -4 }, { 13109, 10, -4 }, { 5024, 10, -4 }, { -12829, 10, -4 }, { -16197, 10, -4 }, { 10259, 10, -4 }, { 23711, 10, -4 }, { 10415, 10, -4 }, { 12037, 10, -4 }, { -12603, 10, -4 }, { -10973, 10, -4 }, { -10156, 10, -4 }, { 22173, 10, -4 }, { 5129, 10, -4 }, { -10117, 10, -4 }, { -8593, 10, -4 }, { -23731, 10, -4 }, { -23062, 10, -4 }, { -21603, 10, -4 }, { -12192, 10, -4 } }, z { { -2884, 10, -4 }, { -367, 10, -4 }, { -7921, 10, -4 }, { -322, 10, -4 }, { -1126, 10, -4 }, { -7331, 10, -4 }, { 702, 10, -3 }, { 8641, 10, -4 }, { 641, 10, -3 }, { -212, 10, -3 }, { -18567, 10, -4 }, { -722, 10, -3 }, { 102, 10, -2 }, { -4386, 10, -4 }, { 3224, 10, -4 }, { -11602, 10, -4 }, { -15126, 10, -4 }, { 11611, 10, -4 }, { 15015, 10, -4 }, { 17002, 10, -4 }, { 2233, 10, -4 }, { 5724, 10, -4 }, { -9803, 10, -4 }, { 7327, 10, -4 }, { -5192, 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 "0029B85200000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 39881, 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 { "10149128 111 11383822797144682282", "10857977 72 16773808042540904873", "11769659 78 18337667619887770143", "12932764 1 18337687376595075916", "14390081 3 9367339327985092494", "20361792 2 17676491614267413422", "20645464 45 15626222390580532964", "20711985 344 16589131733104086052", "23402539 116 18200302205458138429", "23552423 10 18264498458148646197", "25610 171 16558762177945846840", "29004967 10 17603873359198662484", "369184 2 18273496771131830417" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 19583, 10, -2 }, { 497, 10, -2 }, { 163, 10, -2 }, { 91, 10, -2 }, { 232, 10, -2 }, { 18, 10, -2 }, { -3, 10, -2 }, { 283, 10, -2 }, { -91, 10, -2 }, { -13, 10, -2 }, { -2, 10, -2 }, { -5, 10, -2 }, { -11, 10, -2 }, { -72, 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 { 383916, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1213, 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 { 2, 5, 10, 13, 3, 7, 11, 12, 9, 8, 1, 6, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.76", "10 0.51", "17 0.15", "18 0.15", "19 0.15", "2 -0.76", "3 0.51", "6 0.65", "7 0.2", "8 0.2" } }, { 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 9 hydrophobe", "3 1 2 6 cation", "5 1 2 6 7 8 rings" } } }, count { heavy-atom 10, 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 } } }