PC-Compounds ::= { { id { id cid 54792447 }, 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 }, element { s, o, o, o, n, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 18, 19, 10, 12, 35, 12, 8, 10, 11, 18, 20, 8, 9, 12, 26, 27, 28, 10, 29, 30, 13, 14, 16, 31, 17, 32, 16, 17, 18, 33, 34, 20, 21, 23, 22, 36, 24, 25, 24, 37, 38, 39, 40, 41 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 30104, 10, -4 }, { -39548, 10, -4 }, { -73869, 10, -4 }, { -52716, 10, -4 }, { -34578, 10, -4 }, { 29266, 10, -4 }, { -56733, 10, -4 }, { -42454, 10, -4 }, { -56976, 10, -4 }, { -42661, 10, -4 }, { -20344, 10, -4 }, { -60521, 10, -4 }, { -13654, 10, -4 }, { -1313, 10, -3 }, { 7466, 10, -4 }, { 25, 10, -3 }, { 775, 10, -4 }, { 21847, 10, -4 }, { 45098, 10, -4 }, { 42629, 10, -4 }, { 58108, 10, -4 }, { 68773, 10, -4 }, { 53588, 10, -4 }, { 66566, 10, -4 }, { 82713, 10, -4 }, { -63655, 10, -4 }, { -3926, 10, -3 }, { -41339, 10, -4 }, { -59631, 10, -4 }, { -63654, 10, -4 }, { -18798, 10, -4 }, { -17644, 10, -4 }, { 4815, 10, -4 }, { 6191, 10, -4 }, { -76549, 10, -4 }, { 59792, 10, -4 }, { 51976, 10, -4 }, { 74906, 10, -4 }, { 87054, 10, -4 }, { 82923, 10, -4 }, { 89049, 10, -4 } }, y { { -13273, 10, -4 }, { 25121, 10, -4 }, { -1212, 10, -3 }, { -11125, 10, -4 }, { 2021, 10, -4 }, { 9378, 10, -4 }, { -5853, 10, -4 }, { -9727, 10, -4 }, { 9261, 10, -4 }, { 13469, 10, -4 }, { 1555, 10, -4 }, { -9935, 10, -4 }, { -10615, 10, -4 }, { 13267, 10, -4 }, { 64, 10, -3 }, { -11071, 10, -4 }, { 12809, 10, -4 }, { 168, 10, -4 }, { -6431, 10, -4 }, { 5736, 10, -4 }, { -11468, 10, -4 }, { -3979, 10, -4 }, { 13106, 10, -4 }, { 8152, 10, -4 }, { -9085, 10, -4 }, { -108, 10, -2 }, { -18499, 10, -4 }, { -11652, 10, -4 }, { 12167, 10, -4 }, { 14215, 10, -4 }, { -1998, 10, -3 }, { 23028, 10, -4 }, { -20884, 10, -4 }, { 22071, 10, -4 }, { -14785, 10, -4 }, { -20938, 10, -4 }, { 22595, 10, -4 }, { 13949, 10, -4 }, { -5356, 10, -4 }, { -20036, 10, -4 }, { -5895, 10, -4 } }, z { { 7538, 10, -4 }, { 1844, 10, -4 }, { -9976, 10, -4 }, { -18413, 10, -4 }, { 4973, 10, -4 }, { -4767, 10, -4 }, { 4865, 10, -4 }, { 8233, 10, -4 }, { 6372, 10, -4 }, { 3872, 10, -4 }, { 3956, 10, -4 }, { -9085, 10, -4 }, { 5272, 10, -4 }, { 164, 10, -3 }, { 1955, 10, -4 }, { 4271, 10, -4 }, { 641, 10, -4 }, { 925, 10, -4 }, { 2472, 10, -4 }, { -3958, 10, -4 }, { 4074, 10, -4 }, { -959, 10, -4 }, { -8951, 10, -4 }, { -7391, 10, -4 }, { 6, 10, -2 }, { 11781, 10, -4 }, { 2532, 10, -4 }, { 18967, 10, -4 }, { 16591, 10, -4 }, { -735, 10, -4 }, { 7144, 10, -4 }, { 529, 10, -4 }, { 5147, 10, -4 }, { -1133, 10, -4 }, { -19028, 10, -4 }, { 9121, 10, -4 }, { -13988, 10, -4 }, { -11271, 10, -4 }, { 993, 10, -3 }, { 764, 10, -4 }, { -7747, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034410FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 684629, 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 { 458, 10, -1 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10299344 5 18413672408971388386", "10595046 47 18409730629673548297", "106641 1 16774072999680069818", "11089746 13 18410013243307248168", "11135926 11 18040715849070250355", "11181472 205 14418402240687597966", "11315181 36 17967537891511812665", "11524674 6 15482670200029839239", "11719270 70 18341332211256622370", "12091667 2 18411422800002344635", "12107183 9 17540530219512970856", "12166972 35 18342740740879821264", "12236239 1 18334580127260650840", "12516196 113 18060420218252088232", "12616971 3 12175616300182516803", "13288520 33 17988923393030680299", "13533116 47 16443338738135227864", "13668630 136 16988570108128246046", "13862211 1 18413389843067599417", "14123256 10 18408040723678688223", "14251764 18 18333733516482191944", "14251764 46 18259985977166983594", "15131766 46 15649327691847877110", "15183329 4 17967530168791420794", "15352257 5 16702307849258724846", "15419008 47 16008743628181724405", "15461852 350 18060705000806959580", "15510794 2 15554452876846876764", "15716309 27 18273216400051145215", "1577012 14 18334296427227240808", "15849732 13 17095243643950208334", "17093844 174 14692573200457303971", "17980427 23 18187939360960301061", "18681886 176 18343014510420724784", "2026 5 17772766970706992950", "21033648 29 13623815002814537372", "21150785 3 18333728044129737847", "21236236 1 18408605829858932777", "21267235 1 18334584550449185947", "21315759 40 18060142020731004706", "21315763 28 18408887330652523760", "21623969 137 13326580682655710861", "22224240 67 17847057788502581702", "23035841 295 17704074010322668727", "23081809 10 18410575067572945768", "23402539 116 18412544301757356221", "23522609 53 18127440953592081048", "23536379 177 18333735697861549912", "23559900 14 18188211038562870681", "29717793 49 18412551998882030870", "3004659 81 18114185229376344120", "335352 9 18187370927003477334", "34797466 226 17346324834341755972", "3545911 37 18186805773172339122", "3633792 109 17821723910309697079", "397830 11 15769193077104275706", "4015057 19 17968949702706946273", "4073 2 17458638860471087906", "4325135 7 18413388735319627591", "4339292 15 16844995901965673663", "445580 167 18340203085364870236", "54039377 194 18268992154732029895", "59682541 35 11743834789942039807", "5969126 39 18333725802109713869", "59755656 215 16950559965824348506", "59755656 520 17385725819905192666", "9996256 80 18411138017732043164" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49077, 10, -2 }, { 2185, 10, -2 }, { 167, 10, -2 }, { 97, 10, -2 }, { 862, 10, -2 }, { 47, 10, -2 }, { -28, 10, -2 }, { -382, 10, -2 }, { -437, 10, -2 }, { -72, 10, -2 }, { 4, 10, -2 }, { -11, 10, -1 }, { -19, 10, -2 }, { -174, 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 { 1075332, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2683, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 1, 4, 6, 3, 5, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.57", "11 0.12", "12 0.66", "13 -0.15", "14 -0.15", "15 0.05", "16 -0.15", "17 -0.15", "18 0.33", "19 0.04", "2 -0.57", "20 0.23", "21 -0.15", "22 -0.14", "23 -0.15", "24 -0.15", "25 0.14", "3 -0.65", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "5 -0.48", "6 -0.57", "7 0.06", "8 0.3", "9 0.06" } }, { 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 { 38, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "3 3 4 12 anion", "5 1 6 18 19 20 rings", "5 5 7 8 9 10 rings", "6 11 13 14 15 16 17 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }