PC-Compounds ::= { { id { id cid 60191168 }, 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 }, element { 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 13, 43, 14, 18, 27, 31, 8, 10, 14, 11, 15, 18, 18, 23, 46, 9, 11, 32, 10, 12, 33, 13, 34, 35, 36, 16, 17, 37, 38, 15, 39, 40, 19, 41, 20, 42, 21, 44, 21, 45, 22, 26, 47, 24, 25, 27, 48, 28, 49, 29, 50, 30, 30, 51, 52, 53, 54, 55, 56, 57, 58 }, 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, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 11, bottom 9, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 5, top 9, bottom 13, below 34, parity clockwise, type tetrahedral }, planar { left 22, ltop 21, lbottom 47, right 26, rtop 50, rbottom 29, 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 }, conformers { { x { { 39781, 10, -4 }, { -283, 10, -3 }, { -21069, 10, -4 }, { -82242, 10, -4 }, { 8699, 10, -4 }, { -13135, 10, -4 }, { -35504, 10, -4 }, { 10244, 10, -4 }, { 24502, 10, -4 }, { 22837, 10, -4 }, { -154, 10, -4 }, { 36385, 10, -4 }, { 26122, 10, -4 }, { -2526, 10, -4 }, { -15172, 10, -4 }, { 44926, 10, -4 }, { 38578, 10, -4 }, { -23197, 10, -4 }, { 55659, 10, -4 }, { 4931, 10, -3 }, { 57851, 10, -4 }, { 69055, 10, -4 }, { -47437, 10, -4 }, { -59105, 10, -4 }, { -47514, 10, -4 }, { 74639, 10, -4 }, { -7085, 10, -3 }, { -59259, 10, -4 }, { 86224, 10, -4 }, { -70928, 10, -4 }, { -93888, 10, -4 }, { 9731, 10, -4 }, { 24387, 10, -4 }, { 26849, 10, -4 }, { 823, 10, -4 }, { 489, 10, -4 }, { 24593, 10, -4 }, { 20129, 10, -4 }, { -21182, 10, -4 }, { -20585, 10, -4 }, { 43335, 10, -4 }, { 32002, 10, -4 }, { 41617, 10, -4 }, { 6222, 10, -3 }, { 5051, 10, -3 }, { -36578, 10, -4 }, { 73247, 10, -4 }, { -59123, 10, -4 }, { -3892, 10, -3 }, { 71004, 10, -4 }, { -59315, 10, -4 }, { 83404, 10, -4 }, { 89634, 10, -4 }, { 9461, 10, -3 }, { -79688, 10, -4 }, { -101997, 10, -4 }, { -9254, 10, -3 }, { -97009, 10, -4 } }, y { { 37752, 10, -4 }, { 39502, 10, -4 }, { -12704, 10, -4 }, { -268, 10, -3 }, { 20378, 10, -4 }, { 7891, 10, -4 }, { 1622, 10, -4 }, { 7279, 10, -4 }, { 11938, 10, -4 }, { 23234, 10, -4 }, { 5718, 10, -4 }, { 216, 10, -3 }, { 37255, 10, -4 }, { 28032, 10, -4 }, { 20854, 10, -4 }, { 91, 10, -4 }, { -4602, 10, -4 }, { -2006, 10, -4 }, { -874, 10, -3 }, { -13432, 10, -4 }, { -15503, 10, -4 }, { -24701, 10, -4 }, { -6018, 10, -4 }, { -522, 10, -4 }, { -19032, 10, -4 }, { -28897, 10, -4 }, { -804, 10, -3 }, { -26549, 10, -4 }, { -38303, 10, -4 }, { -21054, 10, -4 }, { -10924, 10, -4 }, { -631, 10, -4 }, { 16225, 10, -4 }, { 21016, 10, -4 }, { 13218, 10, -4 }, { -4179, 10, -4 }, { 4446, 10, -3 }, { 40344, 10, -4 }, { 19353, 10, -4 }, { 27351, 10, -4 }, { 5299, 10, -4 }, { -3149, 10, -4 }, { 46888, 10, -4 }, { -10212, 10, -4 }, { -18622, 10, -4 }, { 10971, 10, -4 }, { -28327, 10, -4 }, { 9616, 10, -4 }, { -24109, 10, -4 }, { -25368, 10, -4 }, { -36698, 10, -4 }, { -47226, 10, -4 }, { -41489, 10, -4 }, { -33477, 10, -4 }, { -27449, 10, -4 }, { -5076, 10, -4 }, { -19814, 10, -4 }, { -1345, 10, -3 } }, z { { -3128, 10, -4 }, { 10011, 10, -4 }, { -12789, 10, -4 }, { 9548, 10, -4 }, { 4609, 10, -4 }, { -5698, 10, -4 }, { -1506, 10, -4 }, { -1396, 10, -4 }, { -5044, 10, -4 }, { 532, 10, -3 }, { -12253, 10, -4 }, { -3741, 10, -4 }, { 825, 10, -4 }, { 5613, 10, -4 }, { 1093, 10, -4 }, { -14574, 10, -4 }, { 826, 10, -3 }, { -7037, 10, -4 }, { -13405, 10, -4 }, { 9429, 10, -4 }, { -1404, 10, -4 }, { -187, 10, -4 }, { -1228, 10, -4 }, { 4085, 10, -4 }, { -625, 10, -3 }, { 11393, 10, -4 }, { 4374, 10, -4 }, { -5959, 10, -4 }, { 12165, 10, -4 }, { -646, 10, -4 }, { 9521, 10, -4 }, { 6197, 10, -4 }, { -15232, 10, -4 }, { 15285, 10, -4 }, { -20191, 10, -4 }, { -16856, 10, -4 }, { 8923, 10, -4 }, { -7812, 10, -4 }, { 10113, 10, -4 }, { -5863, 10, -4 }, { -23976, 10, -4 }, { 16785, 10, -4 }, { -5905, 10, -4 }, { -21951, 10, -4 }, { 18893, 10, -4 }, { 2259, 10, -4 }, { -9551, 10, -4 }, { 802, 10, -3 }, { -10374, 10, -4 }, { 20997, 10, -4 }, { -9834, 10, -4 }, { 17837, 10, -4 }, { 2265, 10, -4 }, { 17275, 10, -4 }, { -725, 10, -4 }, { 13987, 10, -4 }, { 15776, 10, -4 }, { -67, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039671C000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1034333, 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 { 56127, 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 { "10100884 174 18261388894223904314", "10280341 67 15553061927358512315", "10411042 1 18410009897765471664", "11135926 11 18054775446036340364", "11456790 92 17916883395779915243", "11672396 167 18341323488268059655", "117089 54 18126578821107964614", "11719270 70 17346328119875511855", "11963148 33 17981035633377385702", "12107183 9 18202006555844271759", "12166972 35 18040436577553667774", "13150687 139 10665227012988220872", "13248334 5 18193275424071566796", "13533116 47 18337110171608243340", "13540713 4 18265310902911418236", "1361 4 18122906692778395503", "13673619 4 18113334197905471740", "13690498 29 18114175303153093997", "13782708 43 18260544567570616983", "14068700 675 18411419475608350736", "14347424 109 18130787905836174785", "14359421 15 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version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59955, 10, -2 }, { 2529, 10, -2 }, { 442, 10, -2 }, { 116, 10, -2 }, { 2228, 10, -2 }, { 261, 10, -2 }, { 11, 10, -2 }, { -3243, 10, -2 }, { -724, 10, -2 }, { -707, 10, -2 }, { -128, 10, -2 }, { -8, 10, -1 }, { -3, 10, -1 }, { -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 { 1282698, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3301, 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, 10, 21, 27, 22, 32, 13, 36, 14, 8, 15, 29, 24, 7, 31, 4, 12, 38, 39, 33, 37, 26, 19, 34, 16, 35, 28, 25, 5, 20, 6, 11, 9, 3, 17, 18, 23, 30, 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 { "43", "1 -0.68", "10 0.22", "11 0.3", "12 -0.11", "13 0.28", "14 0.57", "15 0.36", "16 -0.15", "17 -0.15", "18 0.69", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.03", "22 -0.18", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.29", "27 0.08", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 0.28", "4 -0.36", "41 0.15", "42 0.15", "43 0.4", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.51", "50 0.15", "51 0.15", "55 0.15", "6 -0.66", "7 -0.55", "8 0.22", "9 0.11" } }, { 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 29 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 7 donor", "4 5 8 9 10 rings", "6 12 16 17 19 20 21 rings", "6 23 24 25 27 28 30 rings", "6 5 6 8 11 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }