PC-Compounds ::= { { id { id cid 68117334 }, 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 }, element { o, o, o, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 21, 26, 24, 28, 26, 7, 10, 15, 8, 17, 19, 7, 9, 12, 13, 8, 35, 14, 11, 36, 37, 11, 38, 39, 40, 41, 20, 42, 43, 17, 44, 16, 18, 16, 45, 46, 47, 48, 21, 19, 23, 22, 49, 50, 51, 52, 53, 24, 54, 25, 55, 25, 56, 27, 29, 57, 58, 59, 60, 61, 30, 31, 32, 62, 33, 63, 34, 64, 34, 65, 66 }, order { single, single, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 12, bottom 9, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 6, bottom 8, below 35, 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 }, conformers { { x { { 14196, 10, -4 }, { 19557, 10, -4 }, { 32306, 10, -4 }, { -4906, 10, -3 }, { -13598, 10, -4 }, { -32096, 10, -4 }, { -34836, 10, -4 }, { -26139, 10, -4 }, { -40149, 10, -4 }, { -55853, 10, -4 }, { -54748, 10, -4 }, { -36014, 10, -4 }, { -17263, 10, -4 }, { -29172, 10, -4 }, { -5035, 10, -3 }, { -42514, 10, -4 }, { -8824, 10, -4 }, { -17712, 10, -4 }, { -7971, 10, -4 }, { -27806, 10, -4 }, { 5359, 10, -4 }, { 4642, 10, -4 }, { -14724, 10, -4 }, { 7354, 10, -4 }, { -2185, 10, -4 }, { 276, 10, -2 }, { 35584, 10, -4 }, { 28932, 10, -4 }, { 50469, 10, -4 }, { 57334, 10, -4 }, { 57381, 10, -4 }, { 71114, 10, -4 }, { 7116, 10, -3 }, { 78027, 10, -4 }, { -31666, 10, -4 }, { -39663, 10, -4 }, { -35741, 10, -4 }, { -51867, 10, -4 }, { -66494, 10, -4 }, { -59785, 10, -4 }, { -59981, 10, -4 }, { -46641, 10, -4 }, { -34363, 10, -4 }, { -13663, 10, -4 }, { -60932, 10, -4 }, { -46789, 10, -4 }, { -41401, 10, -4 }, { -48197, 10, -4 }, { -17081, 10, -4 }, { -28935, 10, -4 }, { -31342, 10, -4 }, { 7354, 10, -4 }, { 7155, 10, -4 }, { 11831, 10, -4 }, { -22111, 10, -4 }, { 48, 10, -4 }, { 32764, 10, -4 }, { 32816, 10, -4 }, { 31479, 10, -4 }, { 25489, 10, -4 }, { 38144, 10, -4 }, { 52057, 10, -4 }, { 52195, 10, -4 }, { 7646, 10, -3 }, { 76544, 10, -4 }, { 88755, 10, -4 } }, y { { -9709, 10, -4 }, { 37966, 10, -4 }, { -13503, 10, -4 }, { -5185, 10, -4 }, { 1722, 10, -4 }, { -20597, 10, -4 }, { -9201, 10, -4 }, { 2692, 10, -4 }, { -18395, 10, -4 }, { -2859, 10, -4 }, { -1495, 10, -3 }, { -34114, 10, -4 }, { -21134, 10, -4 }, { 15623, 10, -4 }, { 6536, 10, -4 }, { 19228, 10, -4 }, { -10592, 10, -4 }, { 23332, 10, -4 }, { 14561, 10, -4 }, { -36793, 10, -4 }, { -12082, 10, -4 }, { 19491, 10, -4 }, { 37063, 10, -4 }, { 33139, 10, -4 }, { 41831, 10, -4 }, { -10739, 10, -4 }, { -7941, 10, -4 }, { 28553, 10, -4 }, { -8488, 10, -4 }, { -20524, 10, -4 }, { 3045, 10, -4 }, { -21027, 10, -4 }, { 2543, 10, -4 }, { -9493, 10, -4 }, { -12417, 10, -4 }, { -27293, 10, -4 }, { -10196, 10, -4 }, { 5942, 10, -4 }, { -935, 10, -4 }, { -12738, 10, -4 }, { -23536, 10, -4 }, { -34421, 10, -4 }, { -42254, 10, -4 }, { -30473, 10, -4 }, { 9076, 10, -4 }, { 3464, 10, -4 }, { 25924, 10, -4 }, { 24617, 10, -4 }, { -35069, 10, -4 }, { -47358, 10, -4 }, { -31195, 10, -4 }, { -5294, 10, -4 }, { -22253, 10, -4 }, { 12734, 10, -4 }, { 43952, 10, -4 }, { 52415, 10, -4 }, { -15283, 10, -4 }, { 1974, 10, -4 }, { 20951, 10, -4 }, { 24194, 10, -4 }, { 34046, 10, -4 }, { -29581, 10, -4 }, { 12501, 10, -4 }, { -30399, 10, -4 }, { 11526, 10, -4 }, { -9883, 10, -4 } }, z { { -719, 10, -4 }, { -7451, 10, -4 }, { -14491, 10, -4 }, { 7726, 10, -4 }, { -1895, 10, -4 }, { -4036, 10, -4 }, { 6226, 10, -4 }, { 3661, 10, -4 }, { -17052, 10, -4 }, { -5066, 10, -4 }, { -14302, 10, -4 }, { 2318, 10, -4 }, { -7794, 10, -4 }, { 6908, 10, -4 }, { 16778, 10, -4 }, { 12449, 10, -4 }, { -6874, 10, -4 }, { 3885, 10, -4 }, { -1356, 10, -4 }, { 14711, 10, -4 }, { -11516, 10, -4 }, { -5201, 10, -4 }, { 5195, 10, -4 }, { -3743, 10, -4 }, { 1365, 10, -4 }, { -354, 10, -3 }, { 8969, 10, -4 }, { -12626, 10, -4 }, { 6688, 10, -4 }, { 8286, 10, -4 }, { 2981, 10, -4 }, { 6176, 10, -4 }, { 87, 10, -3 }, { 2469, 10, -4 }, { 16203, 10, -4 }, { -23462, 10, -4 }, { -22894, 10, -4 }, { -10256, 10, -4 }, { -3231, 10, -4 }, { -23786, 10, -4 }, { -994, 10, -3 }, { 4968, 10, -4 }, { -4864, 10, -4 }, { -12076, 10, -4 }, { 18171, 10, -4 }, { 26708, 10, -4 }, { 2105, 10, -3 }, { 4776, 10, -4 }, { 13505, 10, -4 }, { 17441, 10, -4 }, { 23414, 10, -4 }, { -1989, 10, -3 }, { -15241, 10, -4 }, { -9474, 10, -4 }, { 9205, 10, -4 }, { 2424, 10, -4 }, { 16609, 10, -4 }, { 12746, 10, -4 }, { -5193, 10, -4 }, { -22066, 10, -4 }, { -14835, 10, -4 }, { 11153, 10, -4 }, { 1747, 10, -4 }, { 7416, 10, -4 }, { -2006, 10, -4 }, { 827, 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 "040F635600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958188, 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 { 56244, 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 { "10290309 65 17977105660865072062", "10369192 42 16845566535779039076", "10622 236 17770483541804151575", "10838868 160 17985814069059741304", "1100329 8 18408890654809472491", "11456790 92 18337122237331609707", "11578080 2 11526851590739279019", "11963148 33 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18410017663161899523", "3504750 166 18046326558645068674", "392239 28 18340211791179040304", "4280585 95 18409724075553369963", "4394409 98 18261104124499731951", "463206 1 18336837505583200129", "7226269 152 18335977593444071375", "9896288 288 18049446933187638032" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67213, 10, -2 }, { 1601, 10, -2 }, { 477, 10, -2 }, { 13, 10, -1 }, { 2891, 10, -2 }, { 355, 10, -2 }, { -7, 10, -2 }, { -1035, 10, -2 }, { 293, 10, -2 }, { -189, 10, -2 }, { 11, 10, -2 }, { -109, 10, -2 }, { -35, 10, -2 }, { -202, 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 { 1482628, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3586, 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, 47, 29, 35, 56, 67, 38, 60, 33, 3, 54, 45, 66, 43, 28, 65, 11, 68, 21, 14, 10, 51, 48, 18, 22, 50, 49, 30, 9, 2, 8, 37, 46, 20, 27, 19, 59, 58, 52, 12, 53, 15, 36, 7, 26, 6, 64, 39, 41, 24, 13, 23, 62, 25, 16, 55, 42, 57, 44, 63, 31, 61, 17, 4, 40, 5, 34, 32 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.43", "10 0.27", "13 -0.29", "14 -0.18", "15 0.27", "16 0.18", "17 -0.17", "19 -0.15", "2 -0.36", "21 0.42", "22 -0.15", "23 -0.15", "24 0.08", "25 -0.15", "26 0.66", "27 0.2", "28 0.28", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.81", "44 0.15", "5 0.33", "54 0.15", "55 0.15", "56 0.15", "6 0.14", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 0.45", "8 -0.33" } }, { 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 { 8, 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 { "11", "1 2 acceptor", "1 20 hydrophobe", "1 3 acceptor", "1 4 cation", "1 5 cation", "5 5 8 14 18 19 rings", "6 18 19 22 23 24 25 rings", "6 29 30 31 32 33 34 rings", "6 4 6 7 9 10 11 rings", "6 4 7 8 14 15 16 rings", "6 5 6 7 8 13 17 rings" } } }, count { heavy-atom 34, 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 } } }