PC-Compounds ::= { { id { id cid 69446922 }, 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 }, element { s, f, f, o, o, o, o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24 }, aid2 { 11, 15, 23, 25, 13, 14, 16, 19, 16, 17, 15, 17, 32, 10, 11, 12, 13, 26, 27, 14, 15, 16, 28, 29, 30, 31, 18, 20, 21, 22, 33, 34, 23, 35, 24, 36, 37, 38, 39, 25, 25, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { -18959, 10, -4 }, { 47216, 10, -4 }, { 65539, 10, -4 }, { -5818, 10, -3 }, { -5618, 10, -4 }, { -24372, 10, -4 }, { 8292, 10, -4 }, { 1925, 10, -4 }, { -34444, 10, -4 }, { -47258, 10, -4 }, { -34573, 10, -4 }, { -21164, 10, -4 }, { -58857, 10, -4 }, { -46982, 10, -4 }, { -11756, 10, -4 }, { -17578, 10, -4 }, { 11142, 10, -4 }, { 25543, 10, -4 }, { -965, 10, -4 }, { 29704, 10, -4 }, { 34893, 10, -4 }, { 12268, 10, -4 }, { 43215, 10, -4 }, { 48404, 10, -4 }, { 52565, 10, -4 }, { -48917, 10, -4 }, { -46875, 10, -4 }, { -6841, 10, -3 }, { -58723, 10, -4 }, { -48804, 10, -4 }, { -46444, 10, -4 }, { 5685, 10, -4 }, { -8327, 10, -4 }, { 327, 10, -4 }, { 22825, 10, -4 }, { 31856, 10, -4 }, { 16103, 10, -4 }, { 11168, 10, -4 }, { 19677, 10, -4 }, { 55687, 10, -4 } }, y { { -20238, 10, -4 }, { 15236, 10, -4 }, { -1081, 10, -4 }, { -13729, 10, -4 }, { 21895, 10, -4 }, { 28165, 10, -4 }, { -26924, 10, -4 }, { -4287, 10, -4 }, { 248, 10, -4 }, { 789, 10, -3 }, { -13536, 10, -4 }, { 538, 10, -3 }, { -1118, 10, -4 }, { -21793, 10, -4 }, { -4695, 10, -4 }, { 19322, 10, -4 }, { -15029, 10, -4 }, { -11343, 10, -4 }, { 35434, 10, -4 }, { 456, 10, -4 }, { -19676, 10, -4 }, { 36112, 10, -4 }, { 3924, 10, -4 }, { -16207, 10, -4 }, { -4408, 10, -4 }, { 11087, 10, -4 }, { 16816, 10, -4 }, { 3597, 10, -4 }, { -2858, 10, -4 }, { -25383, 10, -4 }, { -30405, 10, -4 }, { 5144, 10, -4 }, { 41809, 10, -4 }, { 38809, 10, -4 }, { 7068, 10, -4 }, { -28887, 10, -4 }, { 4635, 10, -3 }, { 32528, 10, -4 }, { 29661, 10, -4 }, { -22685, 10, -4 } }, z { { -252, 10, -4 }, { 11875, 10, -4 }, { -187, 10, -4 }, { 3604, 10, -4 }, { -4592, 10, -4 }, { 7196, 10, -4 }, { -1183, 10, -4 }, { 525, 10, -4 }, { 684, 10, -4 }, { 1198, 10, -4 }, { 94, 10, -4 }, { 945, 10, -4 }, { -3247, 10, -4 }, { -571, 10, -4 }, { 483, 10, -4 }, { 1644, 10, -4 }, { -28, 10, -3 }, { -271, 10, -4 }, { -457, 10, -3 }, { 5896, 10, -4 }, { -6413, 10, -4 }, { -11892, 10, -4 }, { 5922, 10, -4 }, { -6389, 10, -4 }, { -22, 10, -3 }, { 11558, 10, -4 }, { -5127, 10, -4 }, { -735, 10, -4 }, { -14078, 10, -4 }, { -10758, 10, -4 }, { 6159, 10, -4 }, { 727, 10, -4 }, { -9586, 10, -4 }, { 5771, 10, -4 }, { 11076, 10, -4 }, { -11317, 10, -4 }, { -12102, 10, -4 }, { -22179, 10, -4 }, { -7059, 10, -4 }, { -11178, 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 "0423AD0A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 607602, 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 { 35585, 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 { "10 15 18341601664851324802", "10498660 4 18190457164988261508", "10670039 82 18262535689029259222", "10838868 158 16596481212464275323", "1100329 8 18264208191532311395", "11045515 52 18186801353308561757", "11595378 159 18042108900464114066", "12107183 9 17472696932106654794", "12236239 1 17676205753828926314", "12403259 226 18268427932871494506", "12516196 113 18411136948559752911", "12596602 18 16878233047388040098", "13140716 1 18194124238272528899", "13402501 40 18341891909370538066", "138480 1 14806564651064557276", "140371 6 18337966644385682315", "14117953 113 18410012104819155533", "14840074 17 17989481944220244557", "15196674 1 18413107251426038411", "15927050 60 17619916496800447228", "15961568 22 18408327705257484828", "167882 2 18044663241610842925", "17980427 23 17703801297469866161", "1813 80 17894909646095806949", "18336668 15 18040720276838472421", "18681886 176 18338513148587678050", "19611394 137 17970924464297846714", "20642791 178 18334588966240588157", "21033648 29 17988911271915852323", "21267235 1 18410581708125544379", "221357 26 18202565047447586002", "2297311 6 18412554188487404102", "23402539 116 18411695487270765415", "23557571 272 18270967847127266900", "23559900 14 18411411848067971737", "335352 9 18410009932557343765", "34934 24 18336540517923009987", "350125 39 18342457032809500146", "3524813 1 18201710744002976872", "3545911 37 18413389834847326122", "469060 322 17241049807789372045", "5104073 3 18341612551538814130", "5283173 99 18115297870360610581", "59755656 215 18411421679127351742" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47533, 10, -2 }, { 1303, 10, -2 }, { 36, 10, -1 }, { 8, 10, -1 }, { 369, 10, -2 }, { 341, 10, -2 }, { -2, 10, -2 }, { -484, 10, -2 }, { 71, 10, -2 }, { -34, 10, -2 }, { -8, 10, -1 }, { 42, 10, -2 }, { 28, 10, -2 }, { 33, 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 { 1014652, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2661, 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, 37, 36, 45, 16, 17, 20, 29, 30, 9, 2, 41, 25, 24, 46, 40, 15, 10, 51, 5, 8, 44, 23, 26, 35, 48, 32, 50, 6, 11, 4, 42, 27, 47, 39, 18, 38, 22, 21, 34, 28, 31, 14, 3, 19, 7, 49, 43, 33, 13, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.08", "10 0.18", "11 -0.14", "12 -0.09", "13 0.28", "14 0.46", "15 0.1", "16 0.81", "17 0.54", "18 0.09", "19 0.28", "2 -0.19", "20 -0.15", "21 -0.15", "23 0.19", "24 -0.15", "25 0.19", "3 -0.19", "32 0.37", "35 0.15", "36 0.15", "4 -0.56", "40 0.15", "5 -0.43", "6 -0.57", "7 -0.57", "8 -0.49", "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 { 68, 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 { "7", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 1 9 11 12 15 rings", "6 18 20 21 23 24 25 rings", "6 4 9 10 11 13 14 rings" } } }, count { heavy-atom 25, 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 4 } } }