PC-Compounds ::= { { id { id cid 22692817 }, 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, 44 }, element { cl, o, n, n, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 21, 14, 25, 7, 8, 11, 9, 10, 12, 12, 21, 16, 21, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 14, 15, 13, 16, 17, 18, 19, 34, 22, 23, 35, 20, 36, 20, 37, 38, 24, 39, 24, 40, 41, 42, 43, 44 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, single, double, 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, 44 }, conformers { { x { { 37629, 10, -4 }, { -4298, 10, -3 }, { -20565, 10, -4 }, { 6618, 10, -4 }, { 21788, 10, -4 }, { 4536, 10, -3 }, { -13295, 10, -4 }, { -12298, 10, -4 }, { -1587, 10, -4 }, { -592, 10, -4 }, { -32296, 10, -4 }, { 19834, 10, -4 }, { 30067, 10, -4 }, { -43381, 10, -4 }, { -32916, 10, -4 }, { 43054, 10, -4 }, { 27775, 10, -4 }, { -55087, 10, -4 }, { -44622, 10, -4 }, { -55706, 10, -4 }, { 34604, 10, -4 }, { 53558, 10, -4 }, { 38458, 10, -4 }, { 51362, 10, -4 }, { -54782, 10, -4 }, { -1961, 10, -3 }, { -9506, 10, -4 }, { -8434, 10, -4 }, { -18109, 10, -4 }, { 4443, 10, -4 }, { -5332, 10, -4 }, { -3865, 10, -4 }, { 6152, 10, -4 }, { -24568, 10, -4 }, { 17801, 10, -4 }, { -64087, 10, -4 }, { -45111, 10, -4 }, { -64816, 10, -4 }, { 63753, 10, -4 }, { 36732, 10, -4 }, { 59757, 10, -4 }, { -52679, 10, -4 }, { -57203, 10, -4 }, { -63194, 10, -4 } }, y { { 37677, 10, -4 }, { -18549, 10, -4 }, { -5645, 10, -4 }, { 345, 10, -4 }, { 17611, 10, -4 }, { 12975, 10, -4 }, { -12518, 10, -4 }, { -2927, 10, -4 }, { -3714, 10, -4 }, { 6089, 10, -4 }, { 1331, 10, -4 }, { 4478, 10, -4 }, { -4958, 10, -4 }, { -5209, 10, -4 }, { 1499, 10, -3 }, { -78, 10, -4 }, { -18627, 10, -4 }, { 1913, 10, -4 }, { 2211, 10, -3 }, { 15571, 10, -4 }, { 21109, 10, -4 }, { -9222, 10, -4 }, { -27541, 10, -4 }, { -2283, 10, -3 }, { -24382, 10, -4 }, { -14805, 10, -4 }, { -22081, 10, -4 }, { -12448, 10, -4 }, { 157, 10, -3 }, { -9306, 10, -4 }, { 5274, 10, -4 }, { 16215, 10, -4 }, { 694, 10, -3 }, { 20477, 10, -4 }, { -22568, 10, -4 }, { -2472, 10, -4 }, { 32745, 10, -4 }, { 21128, 10, -4 }, { -579, 10, -3 }, { -38104, 10, -4 }, { -29721, 10, -4 }, { -35013, 10, -4 }, { -20152, 10, -4 }, { -23819, 10, -4 } }, z { { -6993, 10, -4 }, { -4925, 10, -4 }, { 5882, 10, -4 }, { 219, 10, -3 }, { -2136, 10, -4 }, { -4034, 10, -4 }, { -4821, 10, -4 }, { 17649, 10, -4 }, { -9335, 10, -4 }, { 13695, 10, -4 }, { 322, 10, -3 }, { 99, 10, -4 }, { 413, 10, -4 }, { -2159, 10, -4 }, { 5979, 10, -4 }, { -1775, 10, -4 }, { 2766, 10, -4 }, { -4775, 10, -4 }, { 3361, 10, -4 }, { -2017, 10, -4 }, { -4096, 10, -4 }, { -1534, 10, -4 }, { 2951, 10, -4 }, { 799, 10, -4 }, { -10405, 10, -4 }, { -13471, 10, -4 }, { -1006, 10, -4 }, { 2151, 10, -3 }, { 25787, 10, -4 }, { -16589, 10, -4 }, { -14394, 10, -4 }, { 11158, 10, -4 }, { 22309, 10, -4 }, { 1017, 10, -3 }, { 4522, 10, -4 }, { -894, 10, -3 }, { 5511, 10, -4 }, { -405, 10, -3 }, { -3189, 10, -4 }, { 4776, 10, -4 }, { 93, 10, -3 }, { -11977, 10, -4 }, { -20214, 10, -4 }, { -3412, 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 "015A43D100000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1142336, 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 { 40773, 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 { "10595046 47 18339923822290762797", "10693767 8 18271821090738822142", "11089746 13 18187081758748484672", "11405975 8 18410578362066030449", "11796584 16 18060138700151819447", "12107183 9 17979356361193490795", "12166972 35 18202000997655652136", "12236239 1 18202563965036797034", "12616971 3 18341907268163097737", "12788726 201 17632589222713756192", "13167823 11 18412542119835160479", "13533116 47 18340204201686919943", "13583140 156 18263659487731768490", "14347332 77 18271237314082630935", "14528608 73 18337676411785935188", "15183329 4 18409730616793823501", "15196674 1 18411982468389923813", "15250474 111 18341883113278379951", "15420108 30 16901035492324164696", "15788980 27 18411421691832359771", "16989378 47 17129890260938382158", "17349148 13 17132117917997012323", "17492 89 18337673122047253675", "17818456 19 18129104415989783264", "17834072 33 18410573993831309919", "17844677 252 18410300224284157311", "17857418 61 18413384315466197651", "18222031 100 18270407075566705466", "18335252 114 18263635170471749901", "18681886 176 18201716267631807530", "200 152 18272652320542502266", "20511986 3 18201423784210584538", "20645477 70 18409450280632624158", "20715895 44 18055355726193025377", "20832881 197 17896603890851576914", "21033648 29 16732693948630780093", "21709351 56 18410852140176672583", "221357 26 18188206494424128932", "22393880 68 18200601400947250780", "23402539 116 18341609292101429029", "23536379 177 18410292471857755547", "23559900 14 18343012281285218874", "23569943 247 17170103738608969883", "2838139 119 18263639568629024405", "3004659 81 18342738481853117034", "4015057 19 18334297599436730305", "4017518 198 17346599617791654142", "4073 2 18041286551133516906", "4214541 1 18411981339008567367", "439807 62 18342735269756085175", "5104073 3 18413390938379284195", "543358 83 18409170983103774458", "59755656 520 17385448692215561691", "633830 44 17967811643973788427", "6443956 14 18334864866628823220", "6700243 42 17201667604044867949", "67856867 119 18412823607691355416", "7495541 125 17703785968203682827", "8272917 22 18410015416602995462", "9709674 26 18334301984619659234", "9971528 1 17894633655918901540", "9981440 41 17831861626677942120" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49056, 10, -2 }, { 1433, 10, -2 }, { 319, 10, -2 }, { 1, 10, 0 }, { 675, 10, -2 }, { 132, 10, -2 }, { -24, 10, -2 }, { -159, 10, -2 }, { 265, 10, -2 }, { -27, 10, -1 }, { 68, 10, -2 }, { 48, 10, -2 }, { -3, 10, -2 }, { -178, 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 { 1065031, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2682, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 23, 13, 29, 19, 26, 3, 30, 15, 5, 16, 9, 18, 24, 25, 28, 11, 14, 20, 6, 27, 22, 12, 8, 17, 1, 21, 2, 10, 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 { "32", "1 -0.18", "10 0.37", "11 0.1", "12 0.41", "14 0.08", "15 -0.15", "16 0.31", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.8", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.28", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.84", "40 0.15", "41 0.15", "5 -0.62", "6 -0.62", "7 0.37", "8 0.37", "9 0.37" } }, { 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 { 42, 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 { "8", "1 2 acceptor", "1 3 cation", "3 4 5 12 cation", "3 5 6 21 cation", "6 11 14 15 18 19 20 rings", "6 13 16 17 22 23 24 rings", "6 3 4 7 8 9 10 rings", "6 5 6 12 13 16 21 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 1 } } }