PC-Compounds ::= { { id { id cid 9568140 }, 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 }, element { s, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 11, 13, 16, 18, 13, 15, 14, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 11, 12, 13, 14, 16, 31, 17, 19, 32, 19, 20, 33, 34, 35, 36 }, order { single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 3, ltop -1, lbottom 13, right 15, rtop 16, rbottom 31, parity same, type planar } }, 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 }, conformers { { x { { 11015, 10, -4 }, { -38898, 10, -4 }, { -10188, 10, -4 }, { 4083, 10, -4 }, { 52895, 10, -4 }, { 44124, 10, -4 }, { 45273, 10, -4 }, { 36939, 10, -4 }, { 38409, 10, -4 }, { 25328, 10, -4 }, { 26172, 10, -4 }, { 11894, 10, -4 }, { 3155, 10, -4 }, { 7579, 10, -4 }, { -17694, 10, -4 }, { -32406, 10, -4 }, { -40452, 10, -4 }, { -52059, 10, -4 }, { -53543, 10, -4 }, { -61628, 10, -4 }, { 58873, 10, -4 }, { 60042, 10, -4 }, { 36923, 10, -4 }, { 50666, 10, -4 }, { 5254, 10, -3 }, { 38032, 10, -4 }, { 33599, 10, -4 }, { 4399, 10, -3 }, { 45387, 10, -4 }, { 35789, 10, -4 }, { -13421, 10, -4 }, { -37654, 10, -4 }, { -6288, 10, -3 }, { -60392, 10, -4 }, { -71946, 10, -4 }, { -60093, 10, -4 } }, y { { 15844, 10, -4 }, { 5032, 10, -4 }, { 6, 10, -3 }, { -33156, 10, -4 }, { 5296, 10, -4 }, { -6937, 10, -4 }, { 18143, 10, -4 }, { -1249, 10, -3 }, { 1797, 10, -3 }, { -4088, 10, -4 }, { 9328, 10, -4 }, { -8893, 10, -4 }, { 883, 10, -4 }, { -22297, 10, -4 }, { 2613, 10, -4 }, { 2193, 10, -4 }, { -638, 10, -4 }, { 3977, 10, -4 }, { 51, 10, -3 }, { 665, 10, -3 }, { 7249, 10, -4 }, { 2989, 10, -4 }, { -4616, 10, -4 }, { -14834, 10, -4 }, { 26367, 10, -4 }, { 20387, 10, -4 }, { -22653, 10, -4 }, { -13502, 10, -4 }, { 14479, 10, -4 }, { 28292, 10, -4 }, { 5231, 10, -4 }, { -3223, 10, -4 }, { -1004, 10, -4 }, { 16841, 10, -4 }, { 5557, 10, -4 }, { -323, 10, -4 } }, z { { -10716, 10, -4 }, { 10241, 10, -4 }, { -10653, 10, -4 }, { 584, 10, -4 }, { 1098, 10, -3 }, { 1381, 10, -3 }, { 7598, 10, -4 }, { 1505, 10, -4 }, { -607, 10, -3 }, { -2856, 10, -4 }, { -6154, 10, -4 }, { -4171, 10, -4 }, { -834, 10, -3 }, { -1543, 10, -4 }, { -375, 10, -4 }, { -1086, 10, -4 }, { -11453, 10, -4 }, { 7032, 10, -4 }, { -6196, 10, -4 }, { 17862, 10, -4 }, { 19974, 10, -4 }, { 2986, 10, -4 }, { 21756, 10, -4 }, { 17721, 10, -4 }, { 7582, 10, -4 }, { 15531, 10, -4 }, { 3885, 10, -4 }, { -6842, 10, -4 }, { -13781, 10, -4 }, { -8715, 10, -4 }, { 9499, 10, -4 }, { -21563, 10, -4 }, { -11424, 10, -4 }, { 21656, 10, -4 }, { 1438, 10, -3 }, { 26156, 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 "0091FF8C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 21569, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10090160 65 18410851058018882939", "10498660 4 15482399651191446873", "10912923 1 18202843275307552365", "11545043 162 15936406745796282741", "11796584 16 15140956231980389617", "12236239 1 17918272047851166855", "12596602 18 17917720085067907523", "13540713 5 17899968633119807750", "13583140 156 16443881947770142190", "13631057 29 17986942146066272023", "14251764 75 18049166867335512664", "14341114 328 18060699498363191409", "14528608 73 11887670663351816121", "14787075 74 18060128873150198984", "15183329 4 8142096347071988451", "15188451 53 15574997325443746121", "15210252 30 13614521857274711170", "15475509 35 16153694407083809152", "15788980 27 17095519608641626877", "17844677 252 15357699686662712733", "1813 80 11314301737550422650", "19377110 9 18272936042388657851", "19784866 140 10231767698920404660", "204376 136 18410011069679393063", "20511986 3 17988631957840603221", "20739085 24 18260557684200447988", "21637258 2 13984652659992975976", "221357 26 10447931642303067699", "22182313 1 18042104489453632188", "22224240 67 18410848884565120667", "22950370 63 8646776611672895989", "23184049 59 18260260854831198206", "23559900 14 15864077559353380782", "26918003 58 17894631448664335533", "2838139 119 15840407363388898528", "300161 21 17917711271763302221", "3004659 81 12901546832192976112", "34797466 226 14907898335925256537", "351380 3 11746933187717827297", "42630746 31 18411979152712192326", "4340502 62 18412268345834895395", "465052 167 17530686485510041594", "474 4 18342174500701193852", "5104073 3 18336826497687275619", "542803 24 17703793617714672453", "59682541 52 10375598036576585033", "633830 44 18202288008591707623", "960060 61 9439401341575977784" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39961, 10, -2 }, { 1341, 10, -2 }, { 204, 10, -2 }, { 132, 10, -2 }, { 1328, 10, -2 }, { 141, 10, -2 }, { 35, 10, -2 }, { -424, 10, -2 }, { 635, 10, -2 }, { -228, 10, -2 }, { -12, 10, -2 }, { 68, 10, -2 }, { -28, 10, -2 }, { -62, 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 { 846157, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2249, 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, 17, 10, 12, 18, 6, 19, 16, 11, 2, 20, 5, 14, 3, 9, 15, 4, 13, 8, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.08", "10 -0.18", "11 -0.14", "12 0.02", "13 0.17", "14 0.54", "15 0.47", "16 0.05", "17 -0.15", "18 -0.04", "19 -0.15", "2 -0.28", "20 0.18", "3 -0.58", "31 0.06", "32 0.15", "33 0.15", "4 -0.56", "8 0.18", "9 0.18" } }, { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "5 1 10 11 12 13 rings", "5 2 16 17 18 19 rings", "7 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }