PC-Compounds ::= { { id { id cid 108058 }, 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, 71, 72, 73, 74, 75 }, element { o, o, o, o, o, o, o, o, o, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 30, 30, 30, 32, 32, 33, 34, 34, 35, 36, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 13, 17, 15, 33, 24, 29, 38, 29, 31, 39, 31, 35, 37, 33, 11, 13, 16, 19, 12, 20, 40, 14, 23, 24, 15, 41, 15, 18, 42, 43, 17, 22, 21, 44, 26, 27, 29, 45, 46, 47, 31, 48, 49, 25, 50, 51, 25, 30, 52, 53, 54, 28, 32, 55, 28, 56, 57, 58, 59, 60, 61, 62, 63, 34, 35, 36, 37, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 13, bottom 16, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 11, top 14, bottom 23, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 10, bottom 15, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 12, top 15, bottom 18, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 13, bottom 14, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 1, top 16, bottom 21, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 27, bottom 26, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 21, top 32, bottom 22, below 55, parity counterclockwise, 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, 71, 72, 73, 74, 75 }, conformers { { x { { -1845, 10, -4 }, { -27744, 10, -4 }, { -9341, 10, -4 }, { -3718, 10, -3 }, { -5307, 10, -3 }, { 30874, 10, -4 }, { 28649, 10, -4 }, { 5129, 10, -3 }, { -22671, 10, -4 }, { 4077, 10, -4 }, { 282, 10, -4 }, { -15159, 10, -4 }, { -5497, 10, -4 }, { -23393, 10, -4 }, { -20278, 10, -4 }, { 16127, 10, -4 }, { 1166, 10, -3 }, { -38743, 10, -4 }, { 5127, 10, -4 }, { 9405, 10, -4 }, { 21663, 10, -4 }, { 28933, 10, -4 }, { -1989, 10, -3 }, { -18, 10, -1 }, { 34504, 10, -4 }, { -41387, 10, -4 }, { -47443, 10, -4 }, { -32086, 10, -4 }, { -44026, 10, -4 }, { 37193, 10, -4 }, { 23895, 10, -4 }, { 43698, 10, -4 }, { -25676, 10, -4 }, { 57741, 10, -4 }, { 40226, 10, -4 }, { -27649, 10, -4 }, { 61907, 10, -4 }, { -41177, 10, -4 }, { 45002, 10, -4 }, { 286, 10, -3 }, { -3436, 10, -4 }, { -19353, 10, -4 }, { -23189, 10, -4 }, { 11887, 10, -4 }, { 11868, 10, -4 }, { 8855, 10, -4 }, { -4589, 10, -4 }, { 7815, 10, -4 }, { 7423, 10, -4 }, { 17998, 10, -4 }, { 22984, 10, -4 }, { -1365, 10, -3 }, { -19953, 10, -4 }, { -29968, 10, -4 }, { 39542, 10, -4 }, { -5162, 10, -3 }, { -44268, 10, -4 }, { -4739, 10, -3 }, { -57944, 10, -4 }, { -34545, 10, -4 }, { 46886, 10, -4 }, { 39249, 10, -4 }, { 32309, 10, -4 }, { 64088, 10, -4 }, { 30941, 10, -4 }, { -26136, 10, -4 }, { -3784, 10, -3 }, { -20362, 10, -4 }, { 71563, 10, -4 }, { -39598, 10, -4 }, { -51658, 10, -4 }, { -34972, 10, -4 }, { 48754, 10, -4 }, { 49864, 10, -4 }, { 4782, 10, -3 } }, y { { 17119, 10, -4 }, { 18735, 10, -4 }, { -32888, 10, -4 }, { 3123, 10, -4 }, { 11583, 10, -4 }, { -29496, 10, -4 }, { -1399, 10, -3 }, { 5038, 10, -4 }, { 28358, 10, -4 }, { -1312, 10, -4 }, { -13879, 10, -4 }, { -17358, 10, -4 }, { 10654, 10, -4 }, { -4263, 10, -4 }, { 6895, 10, -4 }, { 5464, 10, -4 }, { 13656, 10, -4 }, { -6702, 10, -4 }, { -4066, 10, -4 }, { -25845, 10, -4 }, { 25093, 10, -4 }, { 7775, 10, -4 }, { -25013, 10, -4 }, { -266, 10, -2 }, { 18914, 10, -4 }, { -19432, 10, -4 }, { -622, 10, -3 }, { -28357, 10, -4 }, { 3799, 10, -4 }, { 2137, 10, -4 }, { -22143, 10, -4 }, { 13707, 10, -4 }, { 29174, 10, -4 }, { 12605, 10, -4 }, { 8996, 10, -4 }, { 42123, 10, -4 }, { 7266, 10, -4 }, { 12561, 10, -4 }, { -27214, 10, -4 }, { -11417, 10, -4 }, { 18213, 10, -4 }, { -554, 10, -4 }, { 3416, 10, -4 }, { 8012, 10, -4 }, { -12283, 10, -4 }, { 4743, 10, -4 }, { -6415, 10, -4 }, { -34408, 10, -4 }, { -29278, 10, -4 }, { 33169, 10, -4 }, { 29538, 10, -4 }, { -33778, 10, -4 }, { -18796, 10, -4 }, { -29106, 10, -4 }, { 26501, 10, -4 }, { -21351, 10, -4 }, { -13436, 10, -4 }, { 3657, 10, -4 }, { -8472, 10, -4 }, { -3704, 10, -3 }, { -1203, 10, -4 }, { 1008, 10, -3 }, { -5838, 10, -4 }, { 15327, 10, -4 }, { 7798, 10, -4 }, { 5045, 10, -3 }, { 42655, 10, -4 }, { 42955, 10, -4 }, { 4591, 10, -4 }, { 22771, 10, -4 }, { 10989, 10, -4 }, { 10965, 10, -4 }, { -2099, 10, -3 }, { -36983, 10, -4 }, { -23091, 10, -4 } }, z { { 2346, 10, -4 }, { -7254, 10, -4 }, { 15329, 10, -4 }, { 23712, 10, -4 }, { 9235, 10, -4 }, { -15101, 10, -4 }, { 1839, 10, -4 }, { 28619, 10, -4 }, { -27634, 10, -4 }, { -12311, 10, -4 }, { -3552, 10, -4 }, { -2848, 10, -4 }, { -10143, 10, -4 }, { 113, 10, -4 }, { -10066, 10, -4 }, { -6475, 10, -4 }, { 5139, 10, -4 }, { 2404, 10, -4 }, { -27396, 10, -4 }, { -7145, 10, -4 }, { 506, 10, -3 }, { -9677, 10, -4 }, { -15364, 10, -4 }, { 928, 10, -3 }, { -97, 10, -3 }, { 10087, 10, -4 }, { -10247, 10, -4 }, { 136, 10, -2 }, { 1194, 10, -3 }, { -20686, 10, -4 }, { -5943, 10, -4 }, { 9389, 10, -4 }, { -15802, 10, -4 }, { 8462, 10, -4 }, { 21796, 10, -4 }, { -8517, 10, -4 }, { 20435, 10, -4 }, { 337, 10, -2 }, { -15355, 10, -4 }, { 6865, 10, -4 }, { -17827, 10, -4 }, { 9657, 10, -4 }, { -20048, 10, -4 }, { 14506, 10, -4 }, { -29877, 10, -4 }, { -32776, 10, -4 }, { -31788, 10, -4 }, { -551, 10, -4 }, { -17344, 10, -4 }, { -1435, 10, -4 }, { 14985, 10, -4 }, { -17357, 10, -4 }, { -24319, 10, -4 }, { -14206, 10, -4 }, { -7083, 10, -4 }, { 13292, 10, -4 }, { -17802, 10, -4 }, { -14978, 10, -4 }, { -7967, 10, -4 }, { 196, 10, -2 }, { -16965, 10, -4 }, { -27961, 10, -4 }, { -26229, 10, -4 }, { 151, 10, -4 }, { 27175, 10, -4 }, { -15445, 10, -4 }, { -4604, 10, -4 }, { -415, 10, -4 }, { 24472, 10, -4 }, { 30096, 10, -4 }, { 36417, 10, -4 }, { 42558, 10, -4 }, { -7191, 10, -4 }, { -14464, 10, -4 }, { -25073, 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 "0001A61A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1518257, 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 { 56388, 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 { "10675989 125 17038353533645245524", "1100329 8 17759238492462116463", "11578080 2 18198616636842015097", "12422481 6 18335698351908065394", "12633257 1 18335421321832232904", "12788726 201 17822865284899649004", "131258 38 15798816248508431099", "13140716 1 18046908452759715821", "13811026 1 18408036304679775111", "14466204 15 18129942398611207856", "14739800 52 17060333024718790002", "14856354 85 18188207732075946670", "15775530 1 18337105653592402684", "20691752 17 18261127282900152671", "21033648 144 18342458132062977271", "21033648 29 18261394382426275029", "22182313 1 18342172246444640118", "23559900 14 18336279989248588486", "350125 39 18117857498996351829", "392239 28 18187924027293707091", "4093350 32 16845301513898834551", "460360 51 18115302263795415552", "469060 322 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fval { 4033, 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 "2010.05.05" }, value ivec { 1, 3, 4, 2 } } } } }, 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 -0.56", "10 0.14", "12 0.06", "13 0.28", "15 0.28", "16 -0.28", "17 0.42", "18 0.2", "2 -0.43", "20 0.06", "22 -0.28", "24 0.49", "25 0.32", "26 -0.29", "28 -0.14", "29 0.66", "3 -0.57", "30 0.14", "31 0.66", "32 -0.18", "33 0.66", "34 -0.15", "35 -0.01", "36 0.06", "37 -0.01", "38 0.28", "39 0.28", "4 -0.43", "5 -0.57", "56 0.15", "6 -0.43", "60 0.15", "64 0.15", "65 0.15", "69 0.15", "7 -0.57", "8 -0.28", "9 -0.57" } }, { 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 5 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 1 10 13 16 17 rings", "5 16 17 21 22 25 rings", "5 8 32 34 35 37 rings", "6 10 11 12 13 14 15 rings", "6 12 14 18 24 26 28 rings" } } }, count { heavy-atom 39, atom-chiral 9, atom-chiral-def 9, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }