PC-Compounds ::= { { id { id cid 70571135 }, 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, 43 }, element { cl, f, f, f, o, o, o, o, o, o, o, n, c, c, 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 }, charge { { aid 10, value -1 }, { aid 12, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 22, 23, 23, 24, 25, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 22, 27, 27, 27, 15, 19, 21, 28, 26, 30, 21, 26, 12, 12, 14, 14, 17, 21, 16, 17, 18, 18, 26, 31, 32, 22, 23, 24, 25, 27, 24, 25, 33, 34, 35, 29, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, 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, 43 }, conformers { { x { { -26301, 10, -4 }, { -55626, 10, -4 }, { -66102, 10, -4 }, { -58653, 10, -4 }, { -5892, 10, -4 }, { 6334, 10, -4 }, { 37331, 10, -4 }, { 23456, 10, -4 }, { 50911, 10, -4 }, { 48125, 10, -4 }, { 41112, 10, -4 }, { 39697, 10, -4 }, { 16548, 10, -4 }, { 28039, 10, -4 }, { 5233, 10, -4 }, { 28128, 10, -4 }, { 5144, 10, -4 }, { 16725, 10, -4 }, { -18081, 10, -4 }, { -4242, 10, -3 }, { 16042, 10, -4 }, { -28366, 10, -4 }, { -19967, 10, -4 }, { -40535, 10, -4 }, { -32137, 10, -4 }, { 39939, 10, -4 }, { -5543, 10, -3 }, { 4854, 10, -4 }, { -6293, 10, -4 }, { 48185, 10, -4 }, { -3674, 10, -4 }, { 16701, 10, -4 }, { -121, 10, -2 }, { -48593, 10, -4 }, { -33408, 10, -4 }, { 2417, 10, -4 }, { 14241, 10, -4 }, { -4072, 10, -4 }, { -15701, 10, -4 }, { -7705, 10, -4 }, { 56394, 10, -4 }, { 51576, 10, -4 }, { 44591, 10, -4 } }, y { { -1108, 10, -3 }, { -788, 10, -4 }, { -837, 10, -3 }, { 11998, 10, -4 }, { -18693, 10, -4 }, { 29089, 10, -4 }, { -26242, 10, -4 }, { 30901, 10, -4 }, { -18104, 10, -4 }, { 12786, 10, -4 }, { 13583, 10, -4 }, { 1008, 10, -3 }, { 9464, 10, -4 }, { 2724, 10, -4 }, { -1167, 10, -3 }, { -11212, 10, -4 }, { 2266, 10, -4 }, { -1841, 10, -3 }, { -14286, 10, -4 }, { -547, 10, -3 }, { 24022, 10, -4 }, { -10463, 10, -4 }, { -13705, 10, -4 }, { -6054, 10, -4 }, { -9295, 10, -4 }, { -18631, 10, -4 }, { -756, 10, -4 }, { 43328, 10, -4 }, { 47012, 10, -4 }, { -34022, 10, -4 }, { 7632, 10, -4 }, { -29281, 10, -4 }, { -16746, 10, -4 }, { -3055, 10, -4 }, { -8936, 10, -4 }, { 4685, 10, -3 }, { 4792, 10, -3 }, { 43384, 10, -4 }, { 42319, 10, -4 }, { 57849, 10, -4 }, { -27471, 10, -4 }, { -41212, 10, -4 }, { -395, 10, -2 } }, z { { 32744, 10, -4 }, { -22585, 10, -4 }, { -5105, 10, -4 }, { -5261, 10, -4 }, { 11894, 10, -4 }, { -2049, 10, -4 }, { -14602, 10, -4 }, { 13231, 10, -4 }, { 2109, 10, -4 }, { 6472, 10, -4 }, { -14314, 10, -4 }, { -2379, 10, -4 }, { 5407, 10, -4 }, { 1274, 10, -4 }, { 8404, 10, -4 }, { 71, 10, -3 }, { 8972, 10, -4 }, { 4274, 10, -4 }, { 7016, 10, -4 }, { -3377, 10, -4 }, { 6128, 10, -4 }, { 15629, 10, -4 }, { -679, 10, -3 }, { 10432, 10, -4 }, { -11988, 10, -4 }, { -3554, 10, -4 }, { -8938, 10, -4 }, { -2218, 10, -4 }, { -11775, 10, -4 }, { -19762, 10, -4 }, { 12395, 10, -4 }, { 3906, 10, -4 }, { -13644, 10, -4 }, { 17095, 10, -4 }, { -22772, 10, -4 }, { 7866, 10, -4 }, { -5507, 10, -4 }, { -21865, 10, -4 }, { -8712, 10, -4 }, { -12147, 10, -4 }, { -22828, 10, -4 }, { -12247, 10, -4 }, { -28512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434D47F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 939997, 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 { 40681, 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 { "10675989 125 18260270720582209970", "116883 192 18338802204698240854", "12788726 201 17971751077702650491", "13402501 40 18115014312092860333", "13782708 43 17822306703160733347", "14289585 56 18198051496280933767", "14341114 328 12829491437363160231", "14347329 18 16660917760971067589", "15003188 100 18262788705399652527", "15081414 286 18337685199167904760", "15183329 4 18060139817233310271", "15210252 30 17894916260614858268", "15420108 30 17695602428187282800", "15806764 133 17969520353731271755", "17349148 13 16702310061446469183", "1813 80 18129960978666272694", "18335252 114 18341038633219905389", "20554085 129 16515945027341156475", "20567600 299 18194960974916477293", "21033648 29 17968656137544282547", "21285901 2 18341892948794795878", "21860390 5 18339359789583720189", "221357 26 18409159987950586637", "22224240 67 8574417721447931663", "22289505 5 18408602586942008748", "23536364 44 18118396242065544143", "340366 18 18272928349659522231", "437795 70 18195242222681622549", "4394409 98 17466822650266518324", "5081480 168 18196681620350652701", "59682541 52 18272080583239279903", "70251023 43 18199474260069711606" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55137, 10, -2 }, { 1203, 10, -2 }, { 446, 10, -2 }, { 19, 10, -1 }, { 935, 10, -2 }, { 647, 10, -2 }, { -61, 10, -2 }, { -577, 10, -2 }, { 55, 10, -1 }, { -44, 10, -1 }, { 141, 10, -2 }, { 151, 10, -2 }, { -87, 10, -2 }, { 24, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1175352, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3101, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 35, 50, 32, 38, 24, 45, 18, 40, 25, 53, 28, 44, 29, 42, 39, 19, 10, 17, 26, 52, 4, 15, 27, 43, 23, 16, 51, 33, 47, 13, 8, 37, 22, 49, 48, 46, 20, 36, 9, 12, 5, 11, 6, 14, 34, 2, 7, 41, 3, 31, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.18", "10 -0.52", "11 -0.52", "12 0.91", "13 0.09", "14 0.13", "15 0.08", "16 0.09", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.34", "20 -0.14", "21 0.63", "22 0.18", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.63", "27 1.16", "28 0.28", "3 -0.34", "30 0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.34", "5 -0.17", "6 -0.43", "7 -0.43", "8 -0.57", "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 { "8", "1 10 acceptor", "1 10 anion", "1 11 acceptor", "1 5 acceptor", "1 8 acceptor", "1 9 acceptor", "6 13 14 15 16 17 18 rings", "6 19 20 22 23 24 25 rings" } } }, count { heavy-atom 30, 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 } } }