PC-Compounds ::= { { id { id cid 11646094 }, 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 }, element { s, f, f, f, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 17, 18, 19, 20, 20, 20, 23 }, aid2 { 22, 24, 24, 24, 21, 23, 13, 18, 12, 19, 15, 23, 31, 18, 22, 30, 21, 22, 32, 13, 16, 17, 15, 16, 20, 17, 25, 26, 19, 21, 27, 28, 29, 24 }, order { double, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { -60783, 10, -4 }, { 57522, 10, -4 }, { 58573, 10, -4 }, { 58612, 10, -4 }, { -48421, 10, -4 }, { 32462, 10, -4 }, { -13326, 10, -4 }, { -21814, 10, -4 }, { 32272, 10, -4 }, { -36003, 10, -4 }, { -53379, 10, -4 }, { -872, 10, -3 }, { -4423, 10, -4 }, { 14438, 10, -4 }, { 18676, 10, -4 }, { 795, 10, -4 }, { 9233, 10, -4 }, { -2642, 10, -3 }, { -30487, 10, -4 }, { 24206, 10, -4 }, { -44783, 10, -4 }, { -49535, 10, -4 }, { 38149, 10, -4 }, { 53158, 10, -4 }, { -2574, 10, -4 }, { 11851, 10, -4 }, { 3051, 10, -3 }, { 30515, 10, -4 }, { 19166, 10, -4 }, { -32652, 10, -4 }, { 38719, 10, -4 }, { -63349, 10, -4 } }, y { { -27828, 10, -4 }, { 4593, 10, -4 }, { -14272, 10, -4 }, { -14247, 10, -4 }, { 20491, 10, -4 }, { -19987, 10, -4 }, { -10838, 10, -4 }, { 15671, 10, -4 }, { 3578, 10, -4 }, { -17972, 10, -4 }, { -2143, 10, -4 }, { 12663, 10, -4 }, { -744, 10, -4 }, { 19991, 10, -4 }, { 6784, 10, -4 }, { 22833, 10, -4 }, { -3468, 10, -4 }, { -773, 10, -3 }, { 5388, 10, -4 }, { 31291, 10, -4 }, { 8787, 10, -4 }, { -15459, 10, -4 }, { -9121, 10, -4 }, { -826, 10, -3 }, { 33188, 10, -4 }, { -13966, 10, -4 }, { 30935, 10, -4 }, { 30933, 10, -4 }, { 4102, 10, -3 }, { -27555, 10, -4 }, { 11436, 10, -4 }, { -189, 10, -4 } }, z { { -12, 10, -4 }, { -1, 10, -4 }, { 10894, 10, -4 }, { -10898, 10, -4 }, { 25, 10, -4 }, { 33, 10, -4 }, { -5, 10, -4 }, { -3, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { 5, 10, -4 }, { -4, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 4, 10, -4 }, { -7, 10, -4 }, { 2, 10, -4 }, { -7, 10, -4 }, { -5, 10, -4 }, { -1, 10, -4 }, { 4, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { -6, 10, -4 }, { -11, 10, -4 }, { 1, 10, -4 }, { 8946, 10, -4 }, { -8945, 10, -4 }, { -3, 10, -4 }, { -11, 10, -4 }, { -6, 10, -4 }, { 12, 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 "00B1B48E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620944, 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 { 55942, 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 { "10050765 1 18338516443118088481", "10622 236 17198242749957804727", "10906281 52 18266762232605225216", "11963148 33 17688869057112040819", "12236239 1 17967816016139732118", "12403259 226 18339356474623743745", "12516196 113 18342737421138463840", "12916754 54 18410575132630678617", "13073987 5 18269839864589073345", "13140716 1 18413394241726501649", "13288520 33 18411139134697866279", "13533116 47 18197498630852420985", "13685833 64 18410014364188353843", "13740256 8 18410294717793211877", "13862211 1 18408319982310102802", "14347332 77 18339923813980351207", "15196674 1 18410574028576248037", "15352361 1 18410856555360659526", "15927050 60 17766276858172486020", "17492 89 18193556890362656827", "17844677 252 18411706516920529921", "17857418 61 18408884053139049511", "1813 80 17530958107779352820", "200 152 18202281407311453553", "20028762 73 18201155554734589623", "20374829 77 18408039593753986856", "20645477 70 18263076772423324625", "21033648 29 17202464646314852898", "21267235 1 18409736192331592091", "21279426 13 18409727348450740821", "21682296 61 18342746221379150031", "221490 88 18335988678590722865", "22393880 68 18041264531389597125", "22950370 63 18408887304608400322", "2297311 6 18271816666447155308", "23402539 116 18411976936350571575", "23522609 53 18120124794541208260", "23559900 14 18412255164406359713", "23622692 118 18271517711001315079", "25147074 1 18339942492297794817", "3004659 81 18260271828815524358", "335352 9 18410573951662566965", "3421961 26 18340203089612325680", "350125 39 18411139160235886185", "4214541 1 18410855456461149829", "465052 167 18271813457626992102", "5104073 3 18271813470896860361", "559249 180 18409163282211809299", "59682541 35 18272078453663020722", "8863177 126 17897459504129849867", "9709674 26 18190462860267545555", "9981440 41 17471854079018878760" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43929, 10, -2 }, { 1438, 10, -2 }, { 289, 10, -2 }, { 65, 10, -2 }, { 253, 10, -2 }, { 75, 10, -2 }, { 0, 10, 0 }, { -992, 10, -2 }, { 0, 10, 0 }, { -55, 10, -2 }, { 0, 10, 0 }, { 36, 10, -2 }, { -12, 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 { 962895, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2418, 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 "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.38", "10 -0.55", "11 -0.49", "12 0.31", "13 0.31", "14 -0.14", "15 0.12", "16 -0.15", "17 -0.15", "18 0.43", "19 0.4", "2 -0.34", "20 0.14", "21 0.54", "22 0.5", "23 0.57", "24 1.08", "25 0.15", "26 0.15", "3 -0.34", "30 0.37", "31 0.37", "32 0.37", "4 -0.34", "5 -0.57", "6 -0.57", "7 -0.62", "8 -0.62", "9 -0.55" } }, { 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 { 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 { "11", "1 1 acceptor", "1 10 donor", "1 11 donor", "1 5 acceptor", "1 6 acceptor", "1 8 acceptor", "1 9 donor", "3 7 10 18 cation", "6 10 11 18 19 21 22 rings", "6 12 13 14 15 16 17 rings", "6 7 8 12 13 18 19 rings" } } }, count { heavy-atom 24, 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 42 } } }