PC-Compounds ::= { { id { id cid 1048482 }, 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, 45 }, element { s, o, o, o, o, o, o, n, n, 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, h, h }, charge { { aid 6, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 26, 26 }, aid2 { 2, 3, 8, 17, 24, 27, 23, 11, 11, 12, 13, 14, 15, 16, 22, 23, 43, 27, 14, 28, 29, 15, 30, 31, 32, 33, 34, 35, 18, 19, 36, 37, 38, 20, 39, 21, 40, 22, 41, 22, 42, 24, 25, 26, 44, 27, 45 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, 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, 45 }, conformers { { x { { -76042, 10, -4 }, { -81695, 10, -4 }, { -81272, 10, -4 }, { 51482, 10, -4 }, { 30122, 10, -4 }, { 83728, 10, -4 }, { 63896, 10, -4 }, { -59143, 10, -4 }, { -30841, 10, -4 }, { 25259, 10, -4 }, { 71103, 10, -4 }, { -51544, 10, -4 }, { -52361, 10, -4 }, { -37552, 10, -4 }, { -38353, 10, -4 }, { -1685, 10, -3 }, { -75975, 10, -4 }, { -9311, 10, -4 }, { -9901, 10, -4 }, { 4634, 10, -4 }, { 4043, 10, -4 }, { 11311, 10, -4 }, { 33614, 10, -4 }, { 48193, 10, -4 }, { 58512, 10, -4 }, { 69875, 10, -4 }, { 65068, 10, -4 }, { -507, 10, -2 }, { -56617, 10, -4 }, { -57962, 10, -4 }, { -51657, 10, -4 }, { -3816, 10, -3 }, { -31974, 10, -4 }, { -33308, 10, -4 }, { -39068, 10, -4 }, { -8641, 10, -3 }, { -70784, 10, -4 }, { -71595, 10, -4 }, { -143, 10, -2 }, { -1524, 10, -3 }, { 10171, 10, -4 }, { 8472, 10, -4 }, { 29844, 10, -4 }, { 58361, 10, -4 }, { 80257, 10, -4 } }, y { { 194, 10, -3 }, { -9884, 10, -4 }, { 7376, 10, -4 }, { 3163, 10, -4 }, { -2428, 10, -3 }, { 16547, 10, -4 }, { 26046, 10, -4 }, { -295, 10, -4 }, { 23, 10, -4 }, { -1331, 10, -4 }, { 15666, 10, -4 }, { 11672, 10, -4 }, { -6812, 10, -4 }, { 7435, 10, -4 }, { -1126, 10, -3 }, { -313, 10, -4 }, { 14894, 10, -4 }, { 1156, 10, -3 }, { -12537, 10, -4 }, { 11223, 10, -4 }, { -12875, 10, -4 }, { -994, 10, -4 }, { -12552, 10, -4 }, { -9683, 10, -4 }, { -18124, 10, -4 }, { -9727, 10, -4 }, { 3124, 10, -4 }, { 18978, 10, -4 }, { 16388, 10, -4 }, { -15626, 10, -4 }, { 19, 10, -3 }, { 1022, 10, -4 }, { 16426, 10, -4 }, { -15284, 10, -4 }, { -19281, 10, -4 }, { 16953, 10, -4 }, { 11647, 10, -4 }, { 23966, 10, -4 }, { 21192, 10, -4 }, { -21979, 10, -4 }, { 20556, 10, -4 }, { -22707, 10, -4 }, { 7735, 10, -4 }, { -2889, 10, -3 }, { -12738, 10, -4 } }, z { { -201, 10, -4 }, { 5914, 10, -4 }, { -12538, 10, -4 }, { 322, 10, -4 }, { -1965, 10, -4 }, { 1847, 10, -4 }, { 2331, 10, -4 }, { -1902, 10, -4 }, { -97, 10, -4 }, { -391, 10, -4 }, { 1598, 10, -4 }, { -65, 10, -2 }, { 9654, 10, -4 }, { -10872, 10, -4 }, { 5527, 10, -4 }, { -161, 10, -4 }, { 1192, 10, -3 }, { 618, 10, -4 }, { -1018, 10, -4 }, { 542, 10, -4 }, { -1093, 10, -4 }, { -313, 10, -4 }, { -1185, 10, -4 }, { -758, 10, -4 }, { -1301, 10, -4 }, { -474, 10, -4 }, { 499, 10, -4 }, { 1618, 10, -4 }, { -14975, 10, -4 }, { 12927, 10, -4 }, { 18049, 10, -4 }, { -19758, 10, -4 }, { -13731, 10, -4 }, { 14398, 10, -4 }, { -1928, 10, -4 }, { 14467, 10, -4 }, { 20935, 10, -4 }, { 7757, 10, -4 }, { 1418, 10, -4 }, { -178, 10, -3 }, { 1183, 10, -4 }, { -1813, 10, -4 }, { 246, 10, -4 }, { -2172, 10, -4 }, { -579, 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 "000FFFA200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 752426, 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 { 61006, 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 18114179757287257194", "10299344 5 17846495924379067575", "10638233 991 17346880074396228648", "10835480 77 18408321086116372916", "11181472 205 16844744010385976969", "11315181 36 18342458137249091473", "11374522 174 17536886838324285404", "11638347 137 16950276292272418386", "12236239 1 17274820221701192551", "12516196 113 18413388722060178985", "13073987 5 17241320266301380051", "13885169 127 18334295332458914533", "14170010 4 18259987080710062196", "14251764 18 17917711297147945129", "14251764 46 18410573976561529539", "14849402 71 18271527580478095401", "14933364 13 18409167701284660020", "15183329 4 16443068274732002603", "15419008 47 17894624851051958941", "15461852 350 16774075190192395245", "15510794 2 18187367632067489066", "15849732 13 18334013891235391815", "16120349 18 18412822516521826684", "17093844 174 17676489437589451857", "18006028 8 18131349692106516977", "18608769 82 18335139821660913123", "195137 175 17775290448037915897", "20157964 124 18412262823076600022", "20238998 120 18114181921550796957", "20281389 69 18260265226854827732", "21130935 74 18335988558859887171", "21150785 3 17847057787927198647", "21267235 1 18411704248745268006", "21315763 28 18410291368151302638", "21521721 280 18411702079908207010", "21792934 111 18341038645788250744", "220451 1 16630238143344339607", "22224240 67 18186239528515343371", "23559900 14 18340480170462933433", "249057 25 12540983941094485775", "249057 3 16370733646961753879", "255183 451 17558281921582426390", "335352 9 18411418419304670231", "34797466 226 18060142025067897446", "4073 2 18260270784453474986", "4325135 7 18202002127701256796", "4339292 15 15792025528215856979", "4340502 62 17312822663192733802", "444735 82 18261397775751561148", "4463277 17 18410856551139616738", "5758199 1 18410576175980716547", "59682541 35 18186808001959893563", "6328613 192 18272373083106531451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50436, 10, -2 }, { 2718, 10, -2 }, { 191, 10, -2 }, { 82, 10, -2 }, { 29, 10, -1 }, { 29, 10, -2 }, { 2, 10, -2 }, { 746, 10, -2 }, { -173, 10, -2 }, { -305, 10, -2 }, { -13, 10, -2 }, { 139, 10, -2 }, { 11, 10, -2 }, { 79, 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 { 1062997, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2857, 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 { 1, 62, 10, 53, 74, 41, 50, 11, 40, 15, 56, 42, 25, 44, 57, 70, 21, 7, 36, 76, 33, 64, 71, 48, 29, 5, 59, 6, 9, 19, 49, 65, 43, 55, 61, 2, 20, 73, 46, 3, 72, 28, 8, 75, 47, 37, 32, 17, 38, 16, 78, 14, 52, 51, 26, 30, 24, 13, 66, 35, 39, 22, 58, 63, 67, 27, 31, 23, 34, 69, 45, 54, 60, 68, 12, 77, 4, 18 } } } } }, 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 1.33", "10 -0.55", "11 0.96", "12 0.36", "13 0.36", "14 0.37", "15 0.37", "16 0.1", "17 0.11", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.15", "22 0.12", "23 0.71", "24 0.05", "25 -0.15", "26 -0.15", "27 0.22", "3 -0.65", "39 0.15", "4 -0.28", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.15", "45 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.85", "9 -0.84" } }, { 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 { 72, 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 { "12", "1 10 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 anion", "1 7 acceptor", "1 9 cation", "5 4 24 25 26 27 rings", "6 16 18 19 20 21 22 rings", "6 8 9 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 2 } } }