PC-Compounds ::= { { id { id cid 5489638 }, 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, 46, 47, 48, 49 }, element { o, o, o, n, n, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16, 17, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 12, 40, 18, 19, 10, 13, 17, 9, 11, 33, 14, 19, 22, 18, 19, 23, 14, 17, 12, 15, 27, 11, 28, 29, 30, 31, 16, 32, 14, 18, 34, 35, 36, 20, 21, 37, 24, 38, 25, 39, 41, 42, 43, 44, 45, 46, 26, 47, 26, 48, 49 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 15, bottom 12, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 9, bottom 16, below 32, parity clockwise, 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, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 45633, 10, -4 }, { -12095, 10, -4 }, { -57887, 10, -4 }, { -17207, 10, -4 }, { 19471, 10, -4 }, { -49231, 10, -4 }, { -35001, 10, -4 }, { -3734, 10, -3 }, { 27586, 10, -4 }, { -3055, 10, -4 }, { 5284, 10, -4 }, { 4256, 10, -3 }, { -25682, 10, -4 }, { -37926, 10, -4 }, { 2352, 10, -3 }, { 46734, 10, -4 }, { -24689, 10, -4 }, { -23164, 10, -4 }, { -48167, 10, -4 }, { 51173, 10, -4 }, { 46014, 10, -4 }, { -62062, 10, -4 }, { -33701, 10, -4 }, { 55016, 10, -4 }, { 49858, 10, -4 }, { 54359, 10, -4 }, { 25705, 10, -4 }, { -1006, 10, -4 }, { -672, 10, -4 }, { 3134, 10, -4 }, { 1944, 10, -4 }, { 48743, 10, -4 }, { 22081, 10, -4 }, { 14131, 10, -4 }, { 22491, 10, -4 }, { 31007, 10, -4 }, { -20408, 10, -4 }, { 51799, 10, -4 }, { 42461, 10, -4 }, { 43052, 10, -4 }, { -70001, 10, -4 }, { -64671, 10, -4 }, { -61206, 10, -4 }, { -23488, 10, -4 }, { -40365, 10, -4 }, { -36954, 10, -4 }, { 58535, 10, -4 }, { 49325, 10, -4 }, { 57349, 10, -4 } }, y { { 23961, 10, -4 }, { -15973, 10, -4 }, { -19507, 10, -4 }, { 13354, 10, -4 }, { 12954, 10, -4 }, { 1603, 10, -4 }, { -17995, 10, -4 }, { 22519, 10, -4 }, { 14295, 10, -4 }, { 12545, 10, -4 }, { 14085, 10, -4 }, { 13698, 10, -4 }, { 3099, 10, -4 }, { 8978, 10, -4 }, { 3189, 10, -4 }, { 569, 10, -4 }, { 24842, 10, -4 }, { -1088, 10, -3 }, { -12431, 10, -4 }, { -9698, 10, -4 }, { -88, 10, -3 }, { 8321, 10, -4 }, { -32431, 10, -4 }, { -21797, 10, -4 }, { -1298, 10, -3 }, { -23439, 10, -4 }, { 24083, 10, -4 }, { 3093, 10, -4 }, { 2054, 10, -3 }, { 23772, 10, -4 }, { 6255, 10, -4 }, { 15645, 10, -4 }, { 20138, 10, -4 }, { 5483, 10, -4 }, { -6584, 10, -4 }, { 2187, 10, -4 }, { 3454, 10, -3 }, { -8515, 10, -4 }, { 7032, 10, -4 }, { 32454, 10, -4 }, { 1248, 10, -4 }, { 13359, 10, -4 }, { 1569, 10, -3 }, { -35982, 10, -4 }, { -37384, 10, -4 }, { -35081, 10, -4 }, { -29935, 10, -4 }, { -14271, 10, -4 }, { -32861, 10, -4 } }, z { { -1159, 10, -4 }, { -3827, 10, -4 }, { 5772, 10, -4 }, { -6749, 10, -4 }, { 72, 10, -4 }, { 1211, 10, -4 }, { 1009, 10, -4 }, { -3968, 10, -4 }, { 12089, 10, -4 }, { -9468, 10, -4 }, { 3217, 10, -4 }, { 8318, 10, -4 }, { -3675, 10, -4 }, { -2028, 10, -4 }, { 21794, 10, -4 }, { 2045, 10, -4 }, { -6806, 10, -4 }, { -2303, 10, -4 }, { 289, 10, -3 }, { 10195, 10, -4 }, { -11699, 10, -4 }, { 2865, 10, -4 }, { 2682, 10, -4 }, { 4417, 10, -4 }, { -17477, 10, -4 }, { -9418, 10, -4 }, { 16691, 10, -4 }, { -14595, 10, -4 }, { -16601, 10, -4 }, { 7903, 10, -4 }, { 10094, 10, -4 }, { 17169, 10, -4 }, { -6677, 10, -4 }, { 26949, 10, -4 }, { 16944, 10, -4 }, { 29739, 10, -4 }, { -8953, 10, -4 }, { 2097, 10, -3 }, { -18233, 10, -4 }, { 2809, 10, -4 }, { 5392, 10, -4 }, { -6493, 10, -4 }, { 1091, 10, -3 }, { 1136, 10, -4 }, { -4453, 10, -4 }, { 12793, 10, -4 }, { 10689, 10, -4 }, { -28247, 10, -4 }, { -13916, 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 "0053C3E60000001C" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 503588, 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 { 50864, 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 { "10369192 42 18052523659630036480", "11128504 68 16587749720271206788", "11273773 46 18055360141287504790", "11370993 144 18060699519927958777", "11524674 6 17775281647671012663", "11796584 16 18266173938450632438", "12925494 130 18052815841120724833", "13402501 40 18343023268044151134", "13533116 47 17847061082172597312", "13551218 46 18412826914879405343", "13782708 43 18060416954356719351", "13914758 101 16558751166567779385", "14216079 64 18410574020334616023", "14251751 18 18337104576072770450", "14341114 176 18411420626406546977", "14420673 8 18338799992226094162", "14528608 73 12901555632739292392", "14840074 17 14923953331483449579", "14910302 57 18408597054961009860", "15001296 14 17822572840512809987", "15042514 8 18335421322702391197", "15183329 4 18341335513262962394", "15510800 12 17630050356899632694", "15537594 2 17603581915950751633", "15799311 1 18339098015927664884", "17844677 252 18408324371793371288", "1813 80 17313099786823969020", "1979834 28 17060339583566452014", "19958102 18 18261383438949682327", "21279426 13 18340486677380233877", "21623969 137 17918270940266705406", "23559900 14 18411978091787048957", "239999 70 18412262848904250552", "3004659 81 18335987493791542462", "3089732 80 18412831282819226734", "3298306 158 18272086033421247374", "4073 2 18262802985907572520", "4098825 35 18408605877419902232", "439807 62 18334016051867906114", "44062 13 18411136913846638750", "46194498 28 18408042923187630620", "508706 21 18411975849676879831", "5104073 3 18272367564327218720", "56633871 153 18267871764809096987", "59755656 215 18337386033589816301", "6823239 73 18412257325170126514", "7970288 3 17833548273478718151", "8863177 126 18342176678735020078" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49255, 10, -2 }, { 1621, 10, -2 }, { 305, 10, -2 }, { 127, 10, -2 }, { 83, 10, -2 }, { 107, 10, -2 }, { -18, 10, -2 }, { 631, 10, -2 }, { -9, 10, -2 }, { -79, 10, -2 }, { 12, 10, -2 }, { 179, 10, -2 }, { -1, 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 { 1050374, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2745, 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 { 28, 1, 19, 34, 14, 44, 72, 59, 37, 5, 17, 8, 35, 62, 20, 50, 18, 51, 69, 54, 60, 25, 2, 61, 4, 58, 12, 33, 43, 42, 45, 24, 39, 31, 56, 55, 47, 11, 53, 26, 46, 73, 16, 15, 30, 29, 7, 49, 41, 70, 38, 40, 21, 63, 65, 67, 48, 36, 23, 6, 66, 27, 10, 32, 68, 13, 57, 71, 3, 64, 52, 9, 22 } } } } }, 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 -0.68", "10 0.26", "11 0.27", "12 0.42", "13 -0.24", "14 0.29", "16 -0.14", "17 0.04", "18 0.71", "19 0.69", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.3", "23 0.3", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.57", "33 0.36", "37 0.15", "38 0.15", "39 0.15", "4 0.05", "40 0.4", "47 0.15", "48 0.15", "49 0.15", "5 -0.9", "6 -0.42", "7 -0.42", "8 -0.57", "9 0.27" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "1 5 donor", "3 4 8 17 cation", "5 4 8 13 14 17 rings", "6 16 20 21 24 25 26 rings", "6 6 7 13 14 18 19 rings" } } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }