PC-Compounds ::= { { id { id cid 5281226 }, 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 }, element { 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 29, 29, 29 }, aid2 { 27, 29, 27, 28, 59, 28, 7, 8, 14, 9, 10, 16, 12, 30, 15, 31, 13, 32, 19, 33, 17, 21, 23, 13, 34, 35, 36, 37, 38, 17, 39, 40, 41, 42, 43, 20, 22, 24, 20, 44, 45, 46, 47, 48, 49, 50, 51, 25, 52, 26, 53, 27, 54, 28, 55, 56, 57, 58 }, order { single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, double, 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, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 5, ltop 8, lbottom 14, right 7, rtop 30, rbottom 12, parity opposite, type planar }, planar { left 6, ltop 10, lbottom 16, right 9, rtop 32, rbottom 13, parity opposite, type planar }, planar { left 8, ltop 5, lbottom 31, right 15, rtop 39, rbottom 17, parity opposite, type planar }, planar { left 10, ltop 6, lbottom 33, right 19, rtop 44, rbottom 20, parity opposite, type planar }, planar { left 11, ltop 21, lbottom 23, right 17, rtop 43, rbottom 15, parity opposite, type planar }, planar { left 12, ltop 7, lbottom 34, right 13, rtop 35, rbottom 9, parity opposite, type planar }, planar { left 18, ltop 22, lbottom 24, right 20, rtop 19, rbottom 45, parity same, type planar }, planar { left 23, ltop 11, lbottom 52, right 25, rtop 54, rbottom 27, parity opposite, type planar }, planar { left 24, ltop 18, lbottom 53, right 26, rtop 55, rbottom 28, parity opposite, type planar } }, 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 }, conformers { { x { { 80109, 10, -4 }, { 59162, 10, -4 }, { -119691, 10, -4 }, { -109789, 10, -4 }, { 32576, 10, -4 }, { -23208, 10, -4 }, { 2329, 10, -3 }, { 46818, 10, -4 }, { -13673, 10, -4 }, { -37392, 10, -4 }, { 76533, 10, -4 }, { 9046, 10, -4 }, { 561, 10, -4 }, { 28628, 10, -4 }, { 54067, 10, -4 }, { -19081, 10, -4 }, { 68309, 10, -4 }, { -71764, 10, -4 }, { -47251, 10, -4 }, { -61091, 10, -4 }, { 9133, 10, -3 }, { -71159, 10, -4 }, { 7079, 10, -3 }, { -84933, 10, -4 }, { 77432, 10, -4 }, { -9656, 10, -3 }, { 71127, 10, -4 }, { -109022, 10, -4 }, { 74836, 10, -4 }, { 26597, 10, -4 }, { 51644, 10, -4 }, { -16887, 10, -4 }, { -3988, 10, -3 }, { 513, 10, -3 }, { 4679, 10, -4 }, { 25227, 10, -4 }, { 37084, 10, -4 }, { 20789, 10, -4 }, { 48883, 10, -4 }, { -2441, 10, -3 }, { -21641, 10, -4 }, { -8513, 10, -4 }, { 72755, 10, -4 }, { -44982, 10, -4 }, { -62718, 10, -4 }, { 97145, 10, -4 }, { 94535, 10, -4 }, { 93857, 10, -4 }, { -61124, 10, -4 }, { -747, 10, -2 }, { -77402, 10, -4 }, { 60194, 10, -4 }, { -84999, 10, -4 }, { 88106, 10, -4 }, { -97355, 10, -4 }, { 70607, 10, -4 }, { 67281, 10, -4 }, { 83051, 10, -4 }, { -128022, 10, -4 } }, y { { 39987, 10, -4 }, { 30784, 10, -4 }, { 12662, 10, -4 }, { -5403, 10, -4 }, { -31062, 10, -4 }, { -4623, 10, -4 }, { -22127, 10, -4 }, { -30366, 10, -4 }, { -13402, 10, -4 }, { -5934, 10, -4 }, { -8131, 10, -4 }, { -2248, 10, -3 }, { -13045, 10, -4 }, { -43277, 10, -4 }, { -19057, 10, -4 }, { 7348, 10, -4 }, { -18844, 10, -4 }, { 8128, 10, -4 }, { 2506, 10, -4 }, { 39, 10, -3 }, { -8743, 10, -4 }, { 20831, 10, -4 }, { 5069, 10, -4 }, { 3986, 10, -4 }, { 16732, 10, -4 }, { 10401, 10, -4 }, { 29813, 10, -4 }, { 485, 10, -3 }, { 53008, 10, -4 }, { -13578, 10, -4 }, { -39868, 10, -4 }, { -21962, 10, -4 }, { -14708, 10, -4 }, { -30809, 10, -4 }, { -4862, 10, -4 }, { -51224, 10, -4 }, { -47203, 10, -4 }, { -41212, 10, -4 }, { -988, 10, -3 }, { 7294, 10, -4 }, { 16602, 10, -4 }, { 8168, 10, -4 }, { -28551, 10, -4 }, { 11283, 10, -4 }, { -8602, 10, -4 }, { -5161, 10, -4 }, { -19026, 10, -4 }, { -2783, 10, -4 }, { 23405, 10, -4 }, { 29339, 10, -4 }, { 19953, 10, -4 }, { 5805, 10, -4 }, { -5226, 10, -4 }, { 17154, 10, -4 }, { 1961, 10, -3 }, { 53323, 10, -4 }, { 55688, 10, -4 }, { 60197, 10, -4 }, { 909, 10, -3 } }, z { { -2963, 10, -4 }, { -5695, 10, -4 }, { -2409, 10, -4 }, { -12012, 10, -4 }, { -2595, 10, -4 }, { 4096, 10, -4 }, { 136, 10, -3 }, { 316, 10, -4 }, { 29, 10, -3 }, { 725, 10, -4 }, { 2926, 10, -4 }, { -1337, 10, -4 }, { 3069, 10, -4 }, { -10475, 10, -4 }, { 145, 10, -4 }, { 12351, 10, -4 }, { 2828, 10, -4 }, { 338, 10, -3 }, { 4259, 10, -4 }, { 434, 10, -4 }, { 5806, 10, -4 }, { 11495, 10, -4 }, { 23, 10, -4 }, { -1608, 10, -4 }, { -311, 10, -4 }, { 331, 10, -4 }, { -3294, 10, -4 }, { -5416, 10, -4 }, { -5719, 10, -4 }, { 7257, 10, -4 }, { 2522, 10, -4 }, { -5659, 10, -4 }, { -5238, 10, -4 }, { -7093, 10, -4 }, { 8843, 10, -4 }, { -3749, 10, -4 }, { -16257, 10, -4 }, { -17825, 10, -4 }, { -2312, 10, -4 }, { 21936, 10, -4 }, { 7054, 10, -4 }, { 14846, 10, -4 }, { 5011, 10, -4 }, { 10182, 10, -4 }, { -5524, 10, -4 }, { -2755, 10, -4 }, { 7817, 10, -4 }, { 14639, 10, -4 }, { 14938, 10, -4 }, { 5566, 10, -4 }, { 20459, 10, -4 }, { -207, 10, -3 }, { -7423, 10, -4 }, { 1652, 10, -4 }, { 5989, 10, -4 }, { -15807, 10, -4 }, { 1728, 10, -4 }, { -5131, 10, -4 }, { -6158, 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 "005095CA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 695449, 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 { 40656, 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 { "10168742 298 15410898457160787013", "10533779 1 18270396226764659648", "11135609 127 18411138043813343206", "11374522 174 17898865797451778004", "11578821 258 18339642214376677589", "11828042 163 18339090398096586228", "11828042 206 18335979754762440789", "11966995 178 16917056776535962539", "12144603 126 18131064918864331919", "12888983 3 17896024486694510964", "14142895 15 18413107264796457887", "15145344 44 18272654532219551993", "155225 6 18265338490408805228", "15840311 113 18410014321607985398", "16120349 18 18410011022529561698", "16728433 110 18408605839186968865", "17686467 74 18186806855973784465", "20771845 171 17346043277555264214", "21049683 271 17917987240396651049", "21362267 2 18261661632872793581", "21781055 127 13840262551546254637", "21792934 111 17530967968607201894", "444735 82 18411703149576486184", "54583773 228 18342457084702951463", "59520647 147 17755871063117274188", "59521506 201 17486476377974876728", "60124534 255 15265119596085587296", "6057620 51 18059574629855629491", "67123 10 18272086055608057907" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57333, 10, -2 }, { 441, 10, -1 }, { 515, 10, -2 }, { 86, 10, -2 }, { 8991, 10, -2 }, { 443, 10, -2 }, { -3, 10, -2 }, { 3196, 10, -2 }, { 553, 10, -2 }, { -2017, 10, -2 }, { 157, 10, -2 }, { 59, 10, -2 }, { 3, 10, -2 }, { -224, 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 { 1134728, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3386, 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 { 1, 118, 13, 36, 31, 9, 14, 93, 35, 37, 96, 109, 16, 105, 53, 39, 10, 33, 83, 50, 69, 18, 100, 38, 5, 15, 21, 25, 30, 95, 103, 92, 22, 81, 46, 57, 115, 85, 49, 32, 28, 101, 6, 110, 114, 8, 29, 11, 77, 23, 45, 119, 42, 34, 89, 27, 99, 2, 40, 4, 62, 113, 88, 94, 82, 73, 7, 59, 51, 79, 78, 17, 111, 41, 44, 87, 72, 61, 19, 90, 66, 3, 117, 52, 116, 91, 102, 75, 71, 48, 54, 65, 76, 70, 20, 68, 67, 107, 58, 64, 104, 43, 108, 86, 84, 98, 63, 24, 26, 60, 12, 47, 106, 74, 55, 80, 56, 112, 97 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "44", "1 -0.43", "10 -0.15", "11 -0.14", "12 -0.15", "13 -0.15", "14 0.14", "15 -0.15", "16 0.14", "17 -0.15", "18 -0.14", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.14", "22 0.14", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.14", "27 0.71", "28 0.71", "29 0.28", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.57", "43 0.15", "44 0.15", "45 0.15", "5 -0.14", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "59 0.5", "6 -0.14", "7 -0.15", "8 -0.15", "9 -0.15" } }, { 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 { 11, 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 { "8", "1 14 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 22 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 3 4 28 anion" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 9, bond-chiral-def 9, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }