PC-Compounds ::= { { id { id cid 24790375 }, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { br, o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 35, 15, 16, 17, 18, 34, 38, 10, 13, 18, 15, 17, 21, 16, 18, 22, 11, 14, 16, 12, 15, 39, 13, 17, 40, 19, 41, 20, 42, 43, 25, 26, 23, 24, 44, 27, 28, 29, 32, 33, 45, 46, 47, 48, 49, 50, 30, 51, 31, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 34, 62, 34, 63, 35, 64, 36, 65, 37, 37, 66, 67, 68, 69, 70 }, order { single, double, double, double, double, single, single, single, single, single, single, 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, single, double, 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, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 15, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 17, bottom 13, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 7, top 12, bottom 19, below 41, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { -41328, 10, -4 }, { 1398, 10, -4 }, { -251, 10, -2 }, { 3867, 10, -3 }, { -11334, 10, -4 }, { 41456, 10, -4 }, { -3636, 10, -4 }, { 22053, 10, -4 }, { -22459, 10, -4 }, { -861, 10, -3 }, { 388, 10, -3 }, { 1531, 10, -3 }, { 10128, 10, -4 }, { -1517, 10, -3 }, { 8479, 10, -4 }, { -19643, 10, -4 }, { 27025, 10, -4 }, { -12574, 10, -4 }, { 18507, 10, -4 }, { -23988, 10, -4 }, { 30432, 10, -4 }, { -33379, 10, -4 }, { -30526, 10, -4 }, { -16184, 10, -4 }, { 28527, 10, -4 }, { 16197, 10, -4 }, { 36704, 10, -4 }, { 21839, 10, -4 }, { 41508, 10, -4 }, { 36238, 10, -4 }, { 2391, 10, -3 }, { -32226, 10, -4 }, { -45184, 10, -4 }, { 33929, 10, -4 }, { -42883, 10, -4 }, { -55839, 10, -4 }, { -54689, 10, -4 }, { 38563, 10, -4 }, { 4154, 10, -4 }, { 1758, 10, -3 }, { 9205, 10, -4 }, { -7542, 10, -4 }, { -21455, 10, -4 }, { -32299, 10, -4 }, { -23009, 10, -4 }, { -37238, 10, -4 }, { -36466, 10, -4 }, { -736, 10, -3 }, { -13476, 10, -4 }, { -22498, 10, -4 }, { 30433, 10, -4 }, { 8711, 10, -4 }, { 28983, 10, -4 }, { 42847, 10, -4 }, { 43177, 10, -4 }, { 14291, 10, -4 }, { 17419, 10, -4 }, { 2825, 10, -3 }, { 4866, 10, -3 }, { 37309, 10, -4 }, { 47286, 10, -4 }, { 44035, 10, -4 }, { 21639, 10, -4 }, { -23021, 10, -4 }, { -46559, 10, -4 }, { -6506, 10, -3 }, { -63092, 10, -4 }, { 40426, 10, -4 }, { 28425, 10, -4 }, { 45477, 10, -4 } }, y { { -50372, 10, -4 }, { 19136, 10, -4 }, { 1776, 10, -3 }, { 15578, 10, -4 }, { -17595, 10, -4 }, { -41407, 10, -4 }, { 3898, 10, -4 }, { 16867, 10, -4 }, { -2197, 10, -4 }, { 16371, 10, -4 }, { 23062, 10, -4 }, { 17935, 10, -4 }, { 4581, 10, -4 }, { 24656, 10, -4 }, { 19298, 10, -4 }, { 10913, 10, -4 }, { 16814, 10, -4 }, { -6692, 10, -4 }, { -7697, 10, -4 }, { 36007, 10, -4 }, { 14387, 10, -4 }, { -10038, 10, -4 }, { 43315, 10, -4 }, { 45972, 10, -4 }, { -11511, 10, -4 }, { -15212, 10, -4 }, { 45, 10, -3 }, { 15157, 10, -4 }, { 2497, 10, -3 }, { -22839, 10, -4 }, { -26541, 10, -4 }, { -23921, 10, -4 }, { -3798, 10, -4 }, { -30355, 10, -4 }, { -31562, 10, -4 }, { -11438, 10, -4 }, { -2532, 10, -3 }, { -48629, 10, -4 }, { 33923, 10, -4 }, { 25224, 10, -4 }, { 5791, 10, -4 }, { 28664, 10, -4 }, { 18126, 10, -4 }, { 32022, 10, -4 }, { 47942, 10, -4 }, { 51208, 10, -4 }, { 36407, 10, -4 }, { 49821, 10, -4 }, { 4184, 10, -3 }, { 54666, 10, -4 }, { -572, 10, -3 }, { -12336, 10, -4 }, { -7302, 10, -4 }, { -819, 10, -4 }, { -1595, 10, -4 }, { 7232, 10, -4 }, { 25056, 10, -4 }, { 13495, 10, -4 }, { 24156, 10, -4 }, { 35094, 10, -4 }, { 24041, 10, -4 }, { -25756, 10, -4 }, { -31873, 10, -4 }, { -28988, 10, -4 }, { 6946, 10, -4 }, { -6587, 10, -4 }, { -31128, 10, -4 }, { -42549, 10, -4 }, { -52773, 10, -4 }, { -57109, 10, -4 } }, z { { 923, 10, -3 }, { 22125, 10, -4 }, { 10432, 10, -4 }, { -5004, 10, -4 }, { -16395, 10, -4 }, { -6535, 10, -4 }, { -12226, 10, -4 }, { 11416, 10, -4 }, { -2116, 10, -4 }, { -7109, 10, -4 }, { -1748, 10, -4 }, { -10931, 10, -4 }, { -1709, 10, -3 }, { -18248, 10, -4 }, { 12166, 10, -4 }, { 1872, 10, -4 }, { -1464, 10, -4 }, { -10985, 10, -4 }, { -14269, 10, -4 }, { -12911, 10, -4 }, { 22987, 10, -4 }, { 2754, 10, -4 }, { -24663, 10, -4 }, { -4326, 10, -4 }, { -23192, 10, -4 }, { -2747, 10, -4 }, { 2181, 10, -3 }, { 3565, 10, -3 }, { 23582, 10, -4 }, { -20594, 10, -4 }, { -147, 10, -4 }, { 3485, 10, -4 }, { 6784, 10, -4 }, { -9073, 10, -4 }, { 8243, 10, -4 }, { 11542, 10, -4 }, { 12272, 10, -4 }, { 5424, 10, -4 }, { -207, 10, -3 }, { -18793, 10, -4 }, { -27964, 10, -4 }, { -25059, 10, -4 }, { -24478, 10, -4 }, { -701, 10, -3 }, { -3115, 10, -3 }, { -21111, 10, -4 }, { -30742, 10, -4 }, { -9535, 10, -4 }, { 5419, 10, -4 }, { -2107, 10, -4 }, { -32187, 10, -4 }, { 4577, 10, -4 }, { 21725, 10, -4 }, { 12851, 10, -4 }, { 30422, 10, -4 }, { 36234, 10, -4 }, { 37265, 10, -4 }, { 44422, 10, -4 }, { 15342, 10, -4 }, { 23306, 10, -4 }, { 32853, 10, -4 }, { -27576, 10, -4 }, { 9021, 10, -4 }, { 761, 10, -4 }, { 6057, 10, -4 }, { 14609, 10, -4 }, { 15988, 10, -4 }, { 14343, 10, -4 }, { 5271, 10, -4 }, { 5834, 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 "017A456700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1542375, 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 { 66675, 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 { "11578080 2 18337956662834785812", "11763715 3 16226594175404661140", "12058002 1 17756100653880746892", "12156800 1 17824812348093288443", "12293681 25 18336527370827306789", "12422481 6 18200581618291111770", "12788726 201 17894911854110326121", "12977781 61 18265876004436615457", "13140716 1 18127701434846983605", "133893 2 16844139325998521624", "13636023 51 18272374200167286763", "13692114 37 17972868174045498333", "14020679 6 17411346408122697249", "14725015 67 18264212426877019731", "15664445 248 17971768906333896933", "15775530 1 18270103631009453757", "18681886 176 17689450698620073245", "20028762 73 17478618265910352439", "20739085 24 17904486555909813621", "20775530 9 18341062834437783327", "21033648 29 17773888665391491089", "22182313 1 18340757157367767797", "22223350 30 18048029671167919771", "23419403 2 18130501920901320581", "23523788 1 18335687386741119066", "23559900 14 18339092570141573647", "25222932 49 17026845383528551651", "25223398 141 17753910320051045885", "35225 105 16978939627999799562", "613672 6 18262513836135767503", "7288768 16 16339458210392196872", "9981440 41 17410438430440179664" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74367, 10, -2 }, { 951, 10, -2 }, { 665, 10, -2 }, { 264, 10, -2 }, { 83, 10, -1 }, { 272, 10, -2 }, { 117, 10, -2 }, { 911, 10, -2 }, { 42, 10, -1 }, { 149, 10, -2 }, { -17, 10, -1 }, { -262, 10, -2 }, { -143, 10, -2 }, { 473, 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 { 1620042, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4163, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 7, 9, 3, 6, 1, 8, 5, 11, 4, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.11", "10 0.36", "11 0.06", "12 0.06", "13 0.44", "15 0.57", "16 0.57", "17 0.57", "18 0.69", "19 -0.14", "2 -0.57", "21 0.3", "22 0.12", "25 -0.15", "26 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.08", "35 0.11", "36 -0.15", "37 -0.15", "38 0.28", "4 -0.57", "5 -0.57", "51 0.15", "52 0.15", "6 -0.36", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 -0.66", "8 -0.42", "9 -0.24" } }, { 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 { 66, 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 { "13", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 20 23 24 hydrophobe", "4 21 27 28 29 hydrophobe", "5 7 10 11 12 13 rings", "5 7 9 10 16 18 rings", "5 8 11 12 15 17 rings", "6 19 25 26 30 31 34 rings", "6 22 32 33 35 36 37 rings" } } }, count { heavy-atom 38, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }