PC-Compounds ::= { { id { id cid 3082883 }, 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 }, element { o, o, o, o, o, o, n, n, n, n, n, n, n, n, 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, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 24, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 34, 34 }, aid2 { 23, 24, 25, 27, 33, 67, 33, 15, 20, 24, 16, 22, 27, 23, 26, 52, 25, 29, 53, 28, 63, 64, 34, 35, 35, 68, 69, 35, 70, 71, 17, 25, 36, 18, 23, 37, 19, 38, 39, 21, 40, 41, 20, 42, 43, 44, 45, 22, 46, 47, 48, 49, 26, 50, 51, 28, 31, 54, 30, 33, 55, 32, 56, 57, 58, 59, 60, 34, 61, 62, 65, 66 }, order { double, double, double, double, single, single, double, 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, 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 } }, stereo { tetrahedral { center 15, above 7, top 17, bottom 25, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 8, top 18, bottom 23, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 28, above 11, top 31, bottom 27, below 54, parity counterclockwise, type tetrahedral }, tetrahedral { center 29, above 10, top 30, bottom 33, below 55, 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, 70, 71 }, conformers { { x { { 27576, 10, -4 }, { 351, 10, -4 }, { -23587, 10, -4 }, { 2517, 10, -3 }, { -57703, 10, -4 }, { -60288, 10, -4 }, { -12896, 10, -4 }, { 43397, 10, -4 }, { 22715, 10, -4 }, { -35808, 10, -4 }, { 3605, 10, -3 }, { -15192, 10, -4 }, { 118, 10, -3 }, { -4494, 10, -4 }, { -25718, 10, -4 }, { 41209, 10, -4 }, { -35866, 10, -4 }, { 54298, 10, -4 }, { -29603, 10, -4 }, { -14711, 10, -4 }, { 59831, 10, -4 }, { 55666, 10, -4 }, { 2983, 10, -3 }, { -795, 10, -4 }, { -28061, 10, -4 }, { 11412, 10, -4 }, { 35476, 10, -4 }, { 40181, 10, -4 }, { -39691, 10, -4 }, { -29511, 10, -4 }, { 3404, 10, -3 }, { -27408, 10, -4 }, { -53563, 10, -4 }, { -16854, 10, -4 }, { -6634, 10, -4 }, { -25413, 10, -4 }, { 3878, 10, -3 }, { -45866, 10, -4 }, { -36681, 10, -4 }, { 53093, 10, -4 }, { 61189, 10, -4 }, { -33316, 10, -4 }, { -31731, 10, -4 }, { -11654, 10, -4 }, { -8546, 10, -4 }, { 70655, 10, -4 }, { 55104, 10, -4 }, { 63192, 10, -4 }, { 54062, 10, -4 }, { 12531, 10, -4 }, { 10899, 10, -4 }, { 2544, 10, -3 }, { -38845, 10, -4 }, { 51074, 10, -4 }, { -40569, 10, -4 }, { -32763, 10, -4 }, { -19881, 10, -4 }, { 37332, 10, -4 }, { 36778, 10, -4 }, { 23085, 10, -4 }, { -2428, 10, -3 }, { -36831, 10, -4 }, { 38732, 10, -4 }, { 40981, 10, -4 }, { -20084, 10, -4 }, { -7372, 10, -4 }, { -66599, 10, -4 }, { 7586, 10, -4 }, { 885, 10, -4 }, { 2161, 10, -4 }, { -9526, 10, -4 } }, y { { 19129, 10, -4 }, { 13973, 10, -4 }, { 19746, 10, -4 }, { -12242, 10, -4 }, { -441, 10, -3 }, { -16624, 10, -4 }, { 32277, 10, -4 }, { -13, 10, -3 }, { 26376, 10, -4 }, { 5842, 10, -4 }, { -35233, 10, -4 }, { -4148, 10, -3 }, { -55645, 10, -4 }, { -58537, 10, -4 }, { 25644, 10, -4 }, { 11569, 10, -4 }, { 3699, 10, -3 }, { 19349, 10, -4 }, { 47959, 10, -4 }, { 46434, 10, -4 }, { 15742, 10, -4 }, { 1215, 10, -4 }, { 19261, 10, -4 }, { 25964, 10, -4 }, { 16906, 10, -4 }, { 34777, 10, -4 }, { -11476, 10, -4 }, { -23284, 10, -4 }, { -4023, 10, -4 }, { -15397, 10, -4 }, { -22832, 10, -4 }, { -23367, 10, -4 }, { -904, 10, -3 }, { -34215, 10, -4 }, { -51221, 10, -4 }, { 19661, 10, -4 }, { 8395, 10, -4 }, { 34225, 10, -4 }, { 40522, 10, -4 }, { 3015, 10, -3 }, { 15726, 10, -4 }, { 5794, 10, -3 }, { 46101, 10, -4 }, { 52235, 10, -4 }, { 4936, 10, -3 }, { 17123, 10, -4 }, { 21975, 10, -4 }, { -5474, 10, -4 }, { -1427, 10, -4 }, { 38819, 10, -4 }, { 42798, 10, -4 }, { 25744, 10, -4 }, { 4451, 10, -4 }, { -23551, 10, -4 }, { 1092, 10, -4 }, { -22278, 10, -4 }, { -11216, 10, -4 }, { -31355, 10, -4 }, { -1369, 10, -3 }, { -23081, 10, -4 }, { -16674, 10, -4 }, { -27982, 10, -4 }, { -43531, 10, -4 }, { -35816, 10, -4 }, { -41048, 10, -4 }, { -29568, 10, -4 }, { -7801, 10, -4 }, { -63418, 10, -4 }, { -5135, 10, -3 }, { -66185, 10, -4 }, { -56464, 10, -4 } }, z { { -11164, 10, -4 }, { 1061, 10, -3 }, { -15459, 10, -4 }, { 6041, 10, -4 }, { 4463, 10, -4 }, { -14487, 10, -4 }, { 5599, 10, -4 }, { -1489, 10, -4 }, { 10417, 10, -4 }, { -1344, 10, -4 }, { -1618, 10, -4 }, { 11279, 10, -4 }, { 872, 10, -4 }, { 22757, 10, -4 }, { 7574, 10, -4 }, { 6916, 10, -4 }, { 8368, 10, -4 }, { 6207, 10, -4 }, { -207, 10, -4 }, { 2495, 10, -4 }, { -7557, 10, -4 }, { -9301, 10, -4 }, { 908, 10, -4 }, { 8017, 10, -4 }, { -4379, 10, -4 }, { 7181, 10, -4 }, { -667, 10, -4 }, { -8779, 10, -4 }, { -11163, 10, -4 }, { -12382, 10, -4 }, { -22626, 10, -4 }, { 548, 10, -4 }, { -7622, 10, -4 }, { -1321, 10, -4 }, { 11313, 10, -4 }, { 16746, 10, -4 }, { 17116, 10, -4 }, { 489, 10, -3 }, { 18721, 10, -4 }, { 7478, 10, -4 }, { 13933, 10, -4 }, { 2278, 10, -4 }, { -108, 10, -2 }, { 11269, 10, -4 }, { -6048, 10, -4 }, { -8282, 10, -4 }, { -15239, 10, -4 }, { -4987, 10, -4 }, { -19775, 10, -4 }, { -2914, 10, -4 }, { 14584, 10, -4 }, { 20183, 10, -4 }, { 8254, 10, -4 }, { -9573, 10, -4 }, { -20825, 10, -4 }, { -20288, 10, -4 }, { -15583, 10, -4 }, { -28671, 10, -4 }, { -27983, 10, -4 }, { -22165, 10, -4 }, { 8654, 10, -4 }, { 373, 10, -3 }, { -6895, 10, -4 }, { 7287, 10, -4 }, { -9269, 10, -4 }, { -4296, 10, -4 }, { 6823, 10, -4 }, { 2069, 10, -4 }, { -8306, 10, -4 }, { 22995, 10, -4 }, { 31316, 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 "002F0A8300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 758835, 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 { 81315, 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 { "10439779 11 18119800323306507986", "12788726 201 18411692184303375043", "13402501 40 18269552895863550134", "14251757 5 18336827614357595146", "14363568 33 16895688051765480554", "14725015 67 18340754979903432627", "15001296 14 18265331694599346737", "15320467 1 18412261778571293966", "15351339 4 18339069402913652547", "15927050 60 18126281944705220277", "16993438 75 18262811782111598730", "17492 89 18271242703865563508", "17627616 140 17904766583287164963", "20764821 26 18267023847542662418", "325973 47 17907575079360115254", "437795 96 17979633756009818546", "463206 1 18193273228746309177", "474144 1 17038398587893942710", "5309563 4 18053662765558020119", "59755656 215 18339357569459966132" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 64522, 10, -2 }, { 124, 10, -1 }, { 861, 10, -2 }, { 143, 10, -2 }, { 46, 10, -1 }, { 752, 10, -2 }, { 14, 10, -2 }, { -149, 10, -2 }, { 417, 10, -2 }, { -445, 10, -2 }, { -403, 10, -2 }, { 3, 10, -2 }, { 125, 10, -2 }, { 37, 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 { 1318418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3702, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 57, 48, 52, 12, 46, 13, 41, 50, 26, 51, 21, 59, 49, 42, 27, 36, 39, 28, 55, 15, 31, 4, 56, 20, 5, 7, 45, 19, 37, 47, 35, 40, 22, 43, 16, 10, 23, 33, 34, 18, 29, 53, 30, 58, 17, 44, 14, 8, 38, 6, 3, 25, 2, 54, 32, 24, 9, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "10 -0.73", "11 -0.99", "12 -0.7", "13 -0.85", "14 -0.85", "15 0.36", "16 0.36", "2 -0.57", "20 0.3", "22 0.3", "23 0.57", "24 0.57", "25 0.57", "26 0.36", "27 0.57", "28 0.33", "29 0.36", "3 -0.57", "33 0.66", "34 0.25", "35 0.55", "4 -0.57", "5 -0.65", "52 0.37", "53 0.37", "6 -0.57", "63 0.36", "64 0.36", "67 0.5", "68 0.4", "69 0.4", "7 -0.66", "70 0.4", "71 0.4", "8 -0.66", "9 -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 { 17, 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 { "16", "1 1 acceptor", "1 10 donor", "1 11 cation", "1 11 donor", "1 13 donor", "1 14 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 9 donor", "3 5 6 33 anion", "4 12 13 14 35 cation", "5 7 15 17 19 20 rings", "5 8 16 18 21 22 rings" } } }, count { heavy-atom 35, 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 8 } } }