PC-Compounds ::= { { id { id cid 21002867 }, 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 { o, 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, h } }, bonds { aid1 { 1, 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, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 9, 10, 21, 25, 7, 8, 11, 14, 17, 38, 17, 24, 19, 24, 9, 26, 27, 10, 28, 29, 30, 31, 32, 33, 12, 13, 15, 34, 16, 35, 15, 16, 36, 37, 18, 19, 20, 22, 21, 39, 23, 23, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, single, single, double, 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, double, 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, 44, 45 }, conformers { { x { { -74847, 10, -4 }, { 51864, 10, -4 }, { -47132, 10, -4 }, { 8193, 10, -4 }, { 14213, 10, -4 }, { 36816, 10, -4 }, { -52563, 10, -4 }, { -55788, 10, -4 }, { -6683, 10, -3 }, { -6988, 10, -3 }, { -33295, 10, -4 }, { -27697, 10, -4 }, { -25092, 10, -4 }, { -5695, 10, -4 }, { -13897, 10, -4 }, { -11292, 10, -4 }, { 18117, 10, -4 }, { 31101, 10, -4 }, { 40378, 10, -4 }, { 34938, 10, -4 }, { 48092, 10, -4 }, { 53476, 10, -4 }, { 5737, 10, -3 }, { 23929, 10, -4 }, { 65523, 10, -4 }, { -52609, 10, -4 }, { -46531, 10, -4 }, { -52097, 10, -4 }, { -56025, 10, -4 }, { -67064, 10, -4 }, { -71318, 10, -4 }, { -76626, 10, -4 }, { -70131, 10, -4 }, { -33909, 10, -4 }, { -29118, 10, -4 }, { -9665, 10, -4 }, { -5106, 10, -4 }, { 11422, 10, -4 }, { 27871, 10, -4 }, { 60922, 10, -4 }, { 67785, 10, -4 }, { 21122, 10, -4 }, { 72269, 10, -4 }, { 6811, 10, -3 }, { 66752, 10, -4 } }, y { { -695, 10, -4 }, { -26499, 10, -4 }, { -2903, 10, -4 }, { -1748, 10, -4 }, { 20746, 10, -4 }, { 26691, 10, -4 }, { -2119, 10, -4 }, { 261, 10, -3 }, { -7491, 10, -4 }, { -302, 10, -3 }, { -2615, 10, -4 }, { -9245, 10, -4 }, { 4303, 10, -4 }, { -2039, 10, -4 }, { -8957, 10, -4 }, { 4592, 10, -4 }, { 7862, 10, -4 }, { 3641, 10, -4 }, { 13729, 10, -4 }, { -9881, 10, -4 }, { -13434, 10, -4 }, { 989, 10, -3 }, { -3534, 10, -4 }, { 29495, 10, -4 }, { -2938, 10, -3 }, { 8353, 10, -4 }, { -7973, 10, -4 }, { 299, 10, -4 }, { 13527, 10, -4 }, { -1827, 10, -3 }, { -5861, 10, -4 }, { 1933, 10, -4 }, { -13772, 10, -4 }, { -14799, 10, -4 }, { 9666, 10, -4 }, { -14184, 10, -4 }, { 9957, 10, -4 }, { -8695, 10, -4 }, { -17819, 10, -4 }, { 17454, 10, -4 }, { -5518, 10, -4 }, { 39954, 10, -4 }, { -24941, 10, -4 }, { -26477, 10, -4 }, { -40241, 10, -4 } }, z { { 5055, 10, -4 }, { 1074, 10, -4 }, { 938, 10, -4 }, { -712, 10, -3 }, { -3777, 10, -4 }, { 2089, 10, -4 }, { 14543, 10, -4 }, { -9579, 10, -4 }, { 14712, 10, -4 }, { -8124, 10, -4 }, { -1078, 10, -4 }, { -12, 10, -1 }, { 7834, 10, -4 }, { -5097, 10, -4 }, { -14009, 10, -4 }, { 5824, 10, -4 }, { -3959, 10, -4 }, { -1244, 10, -4 }, { 182, 10, -3 }, { -1495, 10, -4 }, { 1319, 10, -4 }, { 4592, 10, -4 }, { 4364, 10, -4 }, { -723, 10, -4 }, { 4043, 10, -4 }, { 17811, 10, -4 }, { 21583, 10, -4 }, { -1963, 10, -3 }, { -852, 10, -3 }, { 12701, 10, -4 }, { 24562, 10, -4 }, { -1518, 10, -3 }, { -10274, 10, -4 }, { -18979, 10, -4 }, { 16379, 10, -4 }, { -22549, 10, -4 }, { 1297, 10, -3 }, { -13802, 10, -4 }, { -377, 10, -3 }, { 7004, 10, -4 }, { 666, 10, -3 }, { -486, 10, -4 }, { -3356, 10, -4 }, { 14282, 10, -4 }, { 3388, 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 "01407A7300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1095466, 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 { 50919, 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 { "10411042 1 18266457599987995186", "10688039 33 18260266330614697444", "11186622 174 18411975862550751295", "11524674 6 17822292414263169915", "11545043 162 17530685424880044037", "11638347 137 18261399966711954555", "117089 54 17906455420944087426", "12107183 9 18272369745827823614", "12166972 35 18273215296076427624", "12236239 1 18059853986996166191", "12616971 3 18131349730734686717", "13167372 99 18201726128713377297", "13533116 47 18411699894059750200", "13673619 4 18040435447924592718", "13685833 64 18261111846808854906", "13782708 43 17748824120445962419", "13785724 45 17985278369818900110", "13911852 28 18265893545653336138", "13914758 101 18337670824587565665", "14170010 4 18410008853877129768", "14251764 18 17917991689339132002", "14341114 176 18407761447303175013", "14347424 109 18343299258642653688", "15183329 4 17989209252261885901", "15348495 7 18115030839416646233", "15419008 47 17749383759185528973", "15475509 35 16951107527205335232", "15475509 84 17846215502355693096", "15483637 11 18119813766211233522", "1577012 14 17846219986042475829", "173720 79 17418376900339627165", "17844677 252 18408889525312630061", "20511986 3 17774142617389756109", "20567600 75 17967812747806835221", "20642791 105 17916589704851292745", "21033648 29 17896300541490798853", "21130935 74 18410578431149945955", "21150785 3 10809349957933041091", "21267235 1 18339927022558427950", "21315759 40 17989201586562803863", "21344244 78 18059846235044531824", "21365058 113 17313394408917099764", "21682296 61 18334860485472108887", "21781055 127 16414940577150503858", "2297311 6 16370725911910075679", "23016692 55 15068340124795615399", "2303208 19 17676211281873433331", "23081809 10 17775002427578226261", "23424782 7 11167930386612503253", "23559900 14 18113620131475083689", "23569917 315 17775290491019965783", "3004659 81 17775293780568546876", "3014965 18 18408881828351005253", "345986 75 18199458888481213784", "34797466 226 16225772934686601982", "3680242 22 18131357426989176321", "397830 11 17751085923691842625", "4072396 5 17203611488424175660", "4073 2 18115871974017116850", "4144715 1 17604157029668786229", "46194498 28 17385724716657364164", "465052 167 18410859837322673142", "5104073 3 17988077914963740251", "54039377 194 18264490586576769406", "59755656 215 17167858651981654563", "70251023 43 18263362483245598458", "8863177 126 18040724696418069514" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48283, 10, -2 }, { 1952, 10, -2 }, { 232, 10, -2 }, { 111, 10, -2 }, { 1719, 10, -2 }, { 33, 10, -2 }, { -5, 10, -2 }, { -784, 10, -2 }, { -432, 10, -2 }, { -619, 10, -2 }, { -1, 10, -1 }, { 177, 10, -2 }, { -2, 10, -1 }, { -2, 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 { 105496, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2594, 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, 19, 28, 27, 17, 9, 11, 10, 26, 20, 12, 18, 13, 22, 6, 29, 8, 4, 25, 7, 3, 2, 24, 14, 15, 23, 16, 5, 21 } } } } }, 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 -0.56", "10 0.28", "11 0.1", "12 -0.15", "13 -0.15", "14 0.1", "15 -0.15", "16 -0.15", "17 0.41", "19 0.31", "2 -0.36", "20 -0.15", "21 0.08", "22 -0.15", "23 -0.15", "24 0.47", "25 0.28", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.15", "4 -0.6", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "6 -0.62", "7 0.37", "8 0.37", "9 0.28" } }, { 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 { 52, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "3 4 5 17 cation", "3 5 6 24 cation", "6 1 3 7 8 9 10 rings", "6 11 12 13 14 15 16 rings", "6 18 19 20 21 22 23 rings", "6 5 6 17 18 19 24 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 3 } } }