PC-Compounds ::= { { id { id cid 60442685 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 14, 14, 15, 15, 16, 16, 18, 19, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 13, 18, 11, 25, 17, 24, 13, 17, 33, 9, 13, 14, 24, 37, 9, 11, 12, 18, 15, 16, 17, 21, 22, 27, 19, 20, 19, 28, 20, 29, 30, 31, 32, 23, 34, 23, 35, 36, 26, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 14189, 10, -4 }, { 3785, 10, -3 }, { -2556, 10, -4 }, { -71633, 10, -4 }, { -2599, 10, -4 }, { 20973, 10, -4 }, { -65197, 10, -4 }, { 45514, 10, -4 }, { 32562, 10, -4 }, { -23382, 10, -4 }, { 4779, 10, -3 }, { 55873, 10, -4 }, { 1067, 10, -3 }, { -51256, 10, -4 }, { -30796, 10, -4 }, { -29906, 10, -4 }, { -853, 10, -3 }, { 309, 10, -2 }, { -44733, 10, -4 }, { -43843, 10, -4 }, { 60426, 10, -4 }, { 68509, 10, -4 }, { 70785, 10, -4 }, { -74249, 10, -4 }, { 41189, 10, -4 }, { -8855, 10, -3 }, { 54473, 10, -4 }, { -26119, 10, -4 }, { -2431, 10, -3 }, { 38251, 10, -4 }, { -4979, 10, -3 }, { -48796, 10, -4 }, { -8674, 10, -4 }, { 62974, 10, -4 }, { 76567, 10, -4 }, { 80627, 10, -4 }, { -69195, 10, -4 }, { 32128, 10, -4 }, { 4402, 10, -3 }, { 48753, 10, -4 }, { -95331, 10, -4 }, { -9035, 10, -3 }, { -9053, 10, -3 } }, y { { 27294, 10, -4 }, { -16723, 10, -4 }, { -14499, 10, -4 }, { 16073, 10, -4 }, { 7905, 10, -4 }, { 3696, 10, -4 }, { -6328, 10, -4 }, { 5298, 10, -4 }, { 11001, 10, -4 }, { -492, 10, -3 }, { -8355, 10, -4 }, { 13615, 10, -4 }, { 11274, 10, -4 }, { -586, 10, -3 }, { 6756, 10, -4 }, { -17069, 10, -4 }, { -4418, 10, -4 }, { 23988, 10, -4 }, { 6287, 10, -4 }, { -17539, 10, -4 }, { -13693, 10, -4 }, { 8278, 10, -4 }, { -5376, 10, -4 }, { 425, 10, -3 }, { -30506, 10, -4 }, { -427, 10, -4 }, { 24266, 10, -4 }, { 16351, 10, -4 }, { -26269, 10, -4 }, { 31594, 10, -4 }, { 15715, 10, -4 }, { -27072, 10, -4 }, { 15418, 10, -4 }, { -24175, 10, -4 }, { 14742, 10, -4 }, { -9521, 10, -4 }, { -15554, 10, -4 }, { -35662, 10, -4 }, { -35018, 10, -4 }, { -32049, 10, -4 }, { 8007, 10, -4 }, { -4643, 10, -4 }, { -8024, 10, -4 } }, z { { -8077, 10, -4 }, { -5061, 10, -4 }, { 4693, 10, -4 }, { 334, 10, -3 }, { -2643, 10, -4 }, { 6, 10, -4 }, { -214, 10, -4 }, { 803, 10, -4 }, { -1755, 10, -4 }, { 73, 10, -3 }, { -915, 10, -4 }, { 5055, 10, -4 }, { -303, 10, -3 }, { 112, 10, -4 }, { 253, 10, -3 }, { -1378, 10, -4 }, { 1071, 10, -4 }, { -6091, 10, -4 }, { 2221, 10, -4 }, { -1687, 10, -4 }, { 162, 10, -3 }, { 759, 10, -3 }, { 5872, 10, -4 }, { 1373, 10, -4 }, { -651, 10, -3 }, { 344, 10, -4 }, { 6707, 10, -4 }, { 4528, 10, -4 }, { -2851, 10, -4 }, { -8328, 10, -4 }, { 3771, 10, -4 }, { -3353, 10, -4 }, { -5777, 10, -4 }, { 522, 10, -4 }, { 10946, 10, -4 }, { 786, 10, -3 }, { -1805, 10, -4 }, { -9864, 10, -4 }, { 3061, 10, -4 }, { -14282, 10, -4 }, { 191, 10, -3 }, { -9585, 10, -4 }, { 7958, 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 "039A483D00000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 829492, 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 { 40597, 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 { "10906281 52 18115605845702203456", "11135609 127 18198899395687159200", "11719270 70 18060703887767306726", "12107183 9 18409449193736684461", "12236239 1 18342175600655796795", "12516196 113 18342455954825722680", "12596602 18 17274824688198285290", "13402501 40 18334856126312574386", "13533116 47 18059856143054073970", "1361 2 18412263917792802046", "13685833 64 18260830397264162440", "13914758 101 18410857642626014025", "14117953 113 18413395324184939206", "14123256 10 10303815384347571833", "14170010 4 18409449189241224596", "14251764 18 18411982472558355565", "14251764 46 13326854439728995376", "14347424 109 18412541037972958968", "14856354 85 14779552288465814835", "15183329 4 18410581681738133325", "15461852 350 16988840622839268197", "1577012 14 18337113491976601205", "16120349 18 18343014527664351824", "17857418 61 18413107290165042670", "1813 80 17530686498621816828", "18335252 114 18408877444054975405", "20157964 124 18343304764468941014", "20511986 3 17917982906252656014", "20554085 129 14692569901236930799", "21095086 128 13334732431999763409", "21267235 1 18260551121237010236", "21298829 104 18343023280796722857", "21315763 28 18336828689069817453", "21774942 28 17202776891139489721", "21859007 373 18042396951015091573", "22224240 67 12535627176267745380", "23559900 14 18339636875161954249", "249057 3 18408603682396059047", "3004659 81 18040999553540681972", "3103668 31 17823127930745750317", "335352 9 18335140911970241501", "4073 2 18114748251542759330", "59755656 215 17822289059639912227", "59755656 520 17240479247913622531", "6299153 45 18341057303073495505", "67856867 119 18270398437469627360", "99344 41 18341893000482713455" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 50637, 10, -2 }, { 2316, 10, -2 }, { 247, 10, -2 }, { 74, 10, -2 }, { 2674, 10, -2 }, { 2, 10, -1 }, { -2, 10, -2 }, { 13, 10, -1 }, { 363, 10, -2 }, { -27, 10, -1 }, { -64, 10, -2 }, { -48, 10, -2 }, { -7, 10, -2 }, { 1, 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 { 1084113, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2811, 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 { 7, 22, 32, 21, 23, 2, 16, 37, 19, 29, 9, 13, 27, 15, 36, 10, 20, 35, 14, 8, 28, 1, 34, 24, 5, 12, 17, 33, 26, 11, 30, 18, 25, 4, 31, 6, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.08", "10 0.09", "11 0.08", "12 -0.15", "13 0.44", "14 0.12", "15 -0.15", "16 -0.15", "17 0.54", "18 -0.11", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.57", "25 0.28", "26 0.06", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.37", "4 -0.57", "5 -0.49", "6 -0.57", "7 -0.55", "8 0.05", "9 0.17" } }, { 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 { 7, 10, 0 } }, { 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 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "5 1 6 9 13 18 rings", "6 10 14 15 16 19 20 rings", "6 8 11 12 21 22 23 rings" } } }, count { heavy-atom 26, 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 25 } } }