PC-Compounds ::= { { id { id cid 1783 }, 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 }, element { cl, cl, s, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 29 }, aid2 { 26, 27, 12, 19, 17, 28, 28, 12, 13, 14, 11, 13, 24, 25, 28, 48, 49, 11, 15, 16, 30, 12, 17, 18, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 20, 21, 22, 23, 24, 41, 25, 42, 27, 43, 26, 44, 45, 46, 29, 29, 47 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single } }, 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 }, conformers { { x { { 656, 10, -2 }, { 38277, 10, -4 }, { 1236, 10, -3 }, { -2418, 10, -3 }, { -46072, 10, -4 }, { -8924, 10, -4 }, { -5822, 10, -4 }, { -42083, 10, -4 }, { -31562, 10, -4 }, { 15541, 10, -4 }, { 4543, 10, -4 }, { 2601, 10, -4 }, { -13759, 10, -4 }, { -153, 10, -2 }, { 11027, 10, -4 }, { 23539, 10, -4 }, { -2643, 10, -3 }, { -24702, 10, -4 }, { 27257, 10, -4 }, { -19999, 10, -4 }, { -37956, 10, -4 }, { 2697, 10, -3 }, { 39202, 10, -4 }, { -29053, 10, -4 }, { -46207, 10, -4 }, { 5086, 10, -3 }, { 38628, 10, -4 }, { -3493, 10, -3 }, { 50573, 10, -4 }, { 2273, 10, -3 }, { -20337, 10, -4 }, { -7549, 10, -4 }, { 4107, 10, -4 }, { 19627, 10, -4 }, { 5885, 10, -4 }, { 17239, 10, -4 }, { 32065, 10, -4 }, { 27372, 10, -4 }, { -30137, 10, -4 }, { -34085, 10, -4 }, { -9809, 10, -4 }, { -42043, 10, -4 }, { 17723, 10, -4 }, { 3947, 10, -3 }, { -25974, 10, -4 }, { -56706, 10, -4 }, { 59665, 10, -4 }, { -38341, 10, -4 }, { -22192, 10, -4 } }, y { { -9363, 10, -4 }, { 17411, 10, -4 }, { -18888, 10, -4 }, { 29674, 10, -4 }, { 32736, 10, -4 }, { -2035, 10, -4 }, { 13655, 10, -4 }, { -39232, 10, -4 }, { 50469, 10, -4 }, { 6389, 10, -4 }, { 4664, 10, -4 }, { -4809, 10, -4 }, { 9332, 10, -4 }, { -9245, 10, -4 }, { 5454, 10, -4 }, { 19479, 10, -4 }, { 15625, 10, -4 }, { -19773, 10, -4 }, { -10266, 10, -4 }, { -32558, 10, -4 }, { -16559, 10, -4 }, { -9, 10, -2 }, { -12886, 10, -4 }, { -41887, 10, -4 }, { -26603, 10, -4 }, { -6138, 10, -4 }, { 5848, 10, -4 }, { 37175, 10, -4 }, { 3231, 10, -4 }, { -1774, 10, -4 }, { -2291, 10, -4 }, { -13797, 10, -4 }, { 13562, 10, -4 }, { 6053, 10, -4 }, { -4038, 10, -4 }, { 28264, 10, -4 }, { 19928, 10, -4 }, { 20137, 10, -4 }, { 12219, 10, -4 }, { 13774, 10, -4 }, { -35563, 10, -4 }, { -6733, 10, -4 }, { 1155, 10, -4 }, { -20183, 10, -4 }, { -52098, 10, -4 }, { -247, 10, -2 }, { 8498, 10, -4 }, { 57512, 10, -4 }, { 53659, 10, -4 } }, z { { -693, 10, -3 }, { 31137, 10, -4 }, { -188, 10, -4 }, { 1087, 10, -4 }, { 7515, 10, -4 }, { 1649, 10, -4 }, { -1376, 10, -3 }, { -2396, 10, -4 }, { 5599, 10, -4 }, { -2367, 10, -3 }, { -1403, 10, -3 }, { -4669, 10, -4 }, { -4214, 10, -4 }, { 12457, 10, -4 }, { -38443, 10, -4 }, { -21649, 10, -4 }, { 44, 10, -4 }, { 7241, 10, -4 }, { 4441, 10, -4 }, { 483, 10, -3 }, { 4914, 10, -4 }, { 14773, 10, -4 }, { -227, 10, -3 }, { 35, 10, -4 }, { 115, 10, -4 }, { 1351, 10, -4 }, { 18394, 10, -4 }, { 4955, 10, -4 }, { 11682, 10, -4 }, { -22433, 10, -4 }, { 19225, 10, -4 }, { 18734, 10, -4 }, { -40973, 10, -4 }, { -45194, 10, -4 }, { -40305, 10, -4 }, { -23427, 10, -4 }, { -28506, 10, -4 }, { -11411, 10, -4 }, { 9703, 10, -4 }, { -7582, 10, -4 }, { 6853, 10, -4 }, { 6864, 10, -4 }, { 20128, 10, -4 }, { -10337, 10, -4 }, { -1962, 10, -4 }, { -1856, 10, -4 }, { 14503, 10, -4 }, { 8312, 10, -4 }, { 3381, 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 "000006F700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 595303, 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 { 40596, 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 { "10165383 225 18119533137837646210", "11377469 6 17676209121193958747", "11445158 3 16342571954022693056", "11552529 35 18335973216808852986", "11578080 2 17916605145062821129", "11582403 64 17700399287654272453", "12553582 1 18122084240985235411", "12788726 201 18191045550001500375", "13009979 54 18115599290907123491", "133893 2 16588601931760717124", "13540713 5 17896341227509967004", "13583140 156 17846215536287675630", "13782708 43 18343869922785411910", "14068700 675 18189329233493536886", "14178342 30 18334574607653013218", "15131766 46 15982552298977196241", "15420108 30 17973159530902504545", "17349148 13 17895190072979392122", "17818456 19 18334580144271662919", "17980427 26 17476626591016913013", "1813 80 17460014383392162406", "18222031 100 17896029000989734234", "20600515 1 17912650395486532283", "21033648 29 18048302358837507536", "2132832 1 18042124413469353221", "23419403 2 17321786044678950220", "23559900 14 18411416237171542450", "244849 19 17345493504038591573", "25147074 1 17823156625278907180", "3004659 81 17750792345044247503", "3380486 145 17096634418990404028", "4058900 60 17694227672736681217", "463206 1 17901669598371650963", "5895379 119 18335435546763722398", "6009941 240 18128818548205462250", "653340 110 18411695478786176595", "9777508 108 18340480071926332641" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57273, 10, -2 }, { 1098, 10, -2 }, { 501, 10, -2 }, { 242, 10, -2 }, { 768, 10, -2 }, { 297, 10, -2 }, { -143, 10, -2 }, { -291, 10, -2 }, { 349, 10, -2 }, { -111, 10, -1 }, { 108, 10, -2 }, { 324, 10, -2 }, { 16, 10, -1 }, { 1, 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 { 1192624, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3308, 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 { 2, 5, 71, 63, 64, 17, 74, 47, 73, 45, 54, 107, 105, 42, 81, 100, 38, 119, 43, 37, 84, 93, 104, 53, 96, 101, 51, 111, 33, 89, 66, 24, 10, 40, 60, 6, 36, 65, 70, 124, 112, 58, 69, 72, 116, 87, 16, 110, 25, 62, 68, 77, 86, 78, 27, 57, 97, 1, 106, 13, 22, 79, 35, 26, 121, 120, 85, 80, 103, 117, 99, 76, 59, 19, 115, 44, 122, 56, 108, 15, 31, 61, 95, 28, 30, 109, 12, 14, 34, 118, 4, 46, 55, 92, 18, 91, 8, 49, 3, 29, 23, 50, 123, 90, 82, 75, 48, 94, 9, 98, 83, 7, 113, 67, 52, 88, 39, 20, 32, 102, 21, 114, 11, 41 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.18", "10 0.18", "11 0.05", "12 -0.1", "13 0.01", "14 0.4", "17 0.46", "18 -0.14", "19 0.1", "2 -0.18", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.16", "25 0.16", "26 0.18", "27 0.18", "28 0.78", "29 -0.15", "3 -0.16", "4 -0.43", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.37", "5 -0.57", "6 0.05", "7 -0.57", "8 -0.62", "9 -0.8" } }, { 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 { "8", "1 5 acceptor", "1 8 acceptor", "1 9 donor", "3 10 15 16 hydrophobe", "3 6 7 13 cation", "5 6 7 11 12 13 rings", "6 19 22 23 26 27 29 rings", "6 8 18 20 21 24 25 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }