PC-Compounds ::= { { id { id cid 60194044 }, 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 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 35, 35, 35, 36, 36 }, aid2 { 15, 50, 17, 19, 30, 36, 34, 36, 10, 12, 16, 13, 14, 19, 17, 26, 49, 10, 11, 13, 37, 14, 38, 12, 15, 39, 17, 40, 41, 42, 18, 43, 44, 21, 45, 46, 22, 47, 20, 22, 23, 24, 25, 48, 27, 28, 30, 51, 31, 52, 35, 53, 54, 29, 55, 56, 32, 57, 33, 58, 59, 34, 34, 62, 33, 60, 61, 63, 64, 65, 66, 67, 68, 69 }, order { single, single, 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, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 14, bottom 9, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 9, top 12, bottom 15, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 6, top 11, bottom 17, below 40, 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 }, conformers { { x { { 15494, 10, -4 }, { 1654, 10, -3 }, { -46293, 10, -4 }, { 64048, 10, -4 }, { 56158, 10, -4 }, { 8933, 10, -4 }, { -25281, 10, -4 }, { 35578, 10, -4 }, { -5698, 10, -4 }, { -3346, 10, -4 }, { 2914, 10, -4 }, { 1496, 10, -3 }, { -2069, 10, -3 }, { -15748, 10, -4 }, { 66, 10, -2 }, { 18149, 10, -4 }, { 22226, 10, -4 }, { -18057, 10, -4 }, { -37767, 10, -4 }, { -40381, 10, -4 }, { 28076, 10, -4 }, { -30745, 10, -4 }, { -53021, 10, -4 }, { 41761, 10, -4 }, { 23474, 10, -4 }, { 44735, 10, -4 }, { -65335, 10, -4 }, { -53698, 10, -4 }, { -77792, 10, -4 }, { 50465, 10, -4 }, { 32502, 10, -4 }, { -66594, 10, -4 }, { -78935, 10, -4 }, { 4596, 10, -3 }, { 4322, 10, -3 }, { 67587, 10, -4 }, { -2254, 10, -4 }, { -2833, 10, -4 }, { -2248, 10, -4 }, { 21492, 10, -4 }, { -23365, 10, -4 }, { -25807, 10, -4 }, { -2313, 10, -4 }, { 11554, 10, -4 }, { 12622, 10, -4 }, { 23157, 10, -4 }, { -10728, 10, -4 }, { -32135, 10, -4 }, { 39275, 10, -4 }, { 17704, 10, -4 }, { 4549, 10, -3 }, { 12824, 10, -4 }, { 42825, 10, -4 }, { 5488, 10, -3 }, { -63641, 10, -4 }, { -67457, 10, -4 }, { -44631, 10, -4 }, { -86734, 10, -4 }, { -77304, 10, -4 }, { -67285, 10, -4 }, { -66414, 10, -4 }, { 28994, 10, -4 }, { -87924, 10, -4 }, { -80064, 10, -4 }, { 44992, 10, -4 }, { 33147, 10, -4 }, { 50387, 10, -4 }, { 73877, 10, -4 }, { 73358, 10, -4 } }, y { { 40791, 10, -4 }, { 6573, 10, -4 }, { 1699, 10, -3 }, { -14791, 10, -4 }, { -32088, 10, -4 }, { 5254, 10, -4 }, { 11899, 10, -4 }, { 16285, 10, -4 }, { 2414, 10, -3 }, { 9461, 10, -4 }, { 25847, 10, -4 }, { 17128, 10, -4 }, { 25521, 10, -4 }, { 2628, 10, -4 }, { 40369, 10, -4 }, { -1753, 10, -4 }, { 12629, 10, -4 }, { -10458, 10, -4 }, { 8681, 10, -4 }, { -611, 10, -3 }, { -1008, 10, -3 }, { -14794, 10, -4 }, { -10588, 10, -4 }, { -7722, 10, -4 }, { -20173, 10, -4 }, { 13323, 10, -4 }, { -6778, 10, -4 }, { -17854, 10, -4 }, { -14722, 10, -4 }, { -15617, 10, -4 }, { -28025, 10, -4 }, { -22567, 10, -4 }, { -15806, 10, -4 }, { -25496, 10, -4 }, { 23155, 10, -4 }, { -25254, 10, -4 }, { 31, 10, -1 }, { 875, 10, -3 }, { 2187, 10, -3 }, { 22447, 10, -4 }, { 32046, 10, -4 }, { 29116, 10, -4 }, { 4624, 10, -3 }, { 44945, 10, -4 }, { -8799, 10, -4 }, { 5167, 10, -4 }, { -17963, 10, -4 }, { -2553, 10, -3 }, { 214, 10, -2 }, { 50132, 10, -4 }, { 26, 10, -4 }, { -22031, 10, -4 }, { 3139, 10, -4 }, { 13729, 10, -4 }, { -8259, 10, -4 }, { 3875, 10, -4 }, { -2059, 10, -3 }, { -9908, 10, -4 }, { -24788, 10, -4 }, { -33421, 10, -4 }, { -20736, 10, -4 }, { -35821, 10, -4 }, { -21451, 10, -4 }, { -5765, 10, -4 }, { 33411, 10, -4 }, { 22773, 10, -4 }, { 20897, 10, -4 }, { -32572, 10, -4 }, { -20853, 10, -4 } }, z { { 1282, 10, -3 }, { 16931, 10, -4 }, { -516, 10, -4 }, { -6311, 10, -4 }, { 8498, 10, -4 }, { -10599, 10, -4 }, { -8729, 10, -4 }, { 7701, 10, -4 }, { -13454, 10, -4 }, { -17511, 10, -4 }, { -932, 10, -4 }, { -4375, 10, -4 }, { -1117, 10, -3 }, { -12376, 10, -4 }, { 1802, 10, -4 }, { -19472, 10, -4 }, { 7885, 10, -4 }, { -10874, 10, -4 }, { -3602, 10, -4 }, { -1967, 10, -4 }, { -11802, 10, -4 }, { -5543, 10, -4 }, { 3341, 10, -4 }, { -13331, 10, -4 }, { -3164, 10, -4 }, { 18481, 10, -4 }, { -4493, 10, -4 }, { 14629, 10, -4 }, { -448, 10, -4 }, { -6099, 10, -4 }, { 4047, 10, -4 }, { 20695, 10, -4 }, { 14713, 10, -4 }, { 2356, 10, -4 }, { 29903, 10, -4 }, { 2964, 10, -4 }, { -213, 10, -2 }, { -28452, 10, -4 }, { 7927, 10, -4 }, { -11419, 10, -4 }, { -2801, 10, -4 }, { -2017, 10, -3 }, { 4234, 10, -4 }, { -6826, 10, -4 }, { -25845, 10, -4 }, { -26369, 10, -4 }, { -13579, 10, -4 }, { -4624, 10, -4 }, { -255, 10, -4 }, { 14368, 10, -4 }, { -19942, 10, -4 }, { -2019, 10, -4 }, { 22025, 10, -4 }, { 14398, 10, -4 }, { -15232, 10, -4 }, { -3008, 10, -4 }, { 19979, 10, -4 }, { -4567, 10, -4 }, { -4796, 10, -4 }, { 19295, 10, -4 }, { 31499, 10, -4 }, { 10712, 10, -4 }, { 17434, 10, -4 }, { 18997, 10, -4 }, { 26496, 10, -4 }, { 34179, 10, -4 }, { 37858, 10, -4 }, { -2234, 10, -4 }, { 11177, 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 "03967CFC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 825497, 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 { 71675, 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 { "10864689 126 18040148514424874251", "11135609 12 18187081788570480822", "11297750 10 18334570244394067829", "11443803 9 17315087778085473780", "11456790 92 18337973216466062585", "117089 54 18335427807254481298", "12047536 79 18059856156192586745", "12633257 1 17489583472003513159", "12758862 65 18342466940956959826", "13150687 139 11097852974007910768", "13533116 47 18338523057783695789", "13631057 29 18187930504737768830", "13673619 4 18410015420412445390", "13782708 43 18410854326389197359", "13947930 73 17604999285250258779", "14068700 675 18114468860115310478", "14251764 30 18259990370417555971", "15064986 96 17775007851668448685", "15183329 4 15791728603735801951", "15238133 3 14836403653143742186", "15475509 35 18409727340203846810", "15510800 12 17967819383732060315", "15927050 60 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69657, 10, -2 }, { 1792, 10, -2 }, { 42, 10, -1 }, { 193, 10, -2 }, { 2138, 10, -2 }, { 219, 10, -2 }, { -94, 10, -2 }, { -1821, 10, -2 }, { -763, 10, -2 }, { -427, 10, -2 }, { -129, 10, -2 }, { -83, 10, -2 }, { 66, 10, -2 }, { 337, 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 { 1529722, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3778, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 19, 21, 15, 34, 37, 35, 39, 11, 30, 23, 6, 7, 20, 32, 16, 29, 10, 12, 31, 3, 13, 26, 24, 17, 5, 28, 25, 36, 4, 40, 14, 18, 2, 27, 22, 38, 9, 33, 8 } } } } }, 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 -0.68", "10 0.41", "12 0.33", "13 0.3", "14 -0.03", "15 0.28", "16 0.41", "17 0.57", "18 -0.15", "19 0.62", "2 -0.57", "20 0.01", "21 -0.14", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.3", "27 0.14", "28 -0.29", "3 -0.57", "30 0.08", "31 -0.15", "32 0.14", "34 0.08", "36 0.56", "4 -0.36", "47 0.15", "48 0.15", "49 0.37", "5 -0.36", "50 0.4", "51 0.15", "52 0.15", "57 0.15", "6 -0.81", "62 0.15", "7 -0.47", "8 -0.73" } }, { 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 { 92, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 8 donor", "5 4 5 30 34 36 rings", "5 6 9 10 11 12 rings", "5 7 9 10 13 14 rings", "6 21 24 25 30 31 34 rings", "6 23 27 28 29 32 33 rings", "6 7 14 18 19 20 22 rings" } } }, count { heavy-atom 36, 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 2 } } }