PC-Compounds ::= { { id { id cid 24981810 }, 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 }, element { cl, o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 25 }, aid2 { 22, 18, 19, 17, 9, 10, 11, 12, 17, 39, 7, 8, 26, 27, 9, 28, 29, 10, 30, 31, 32, 33, 34, 35, 12, 13, 14, 15, 36, 16, 37, 16, 38, 40, 18, 41, 42, 20, 22, 21, 43, 23, 25, 24, 24, 44, 45, 46, 47, 48 }, order { 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, double, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { -39799, 10, -4 }, { -24815, 10, -4 }, { -3416, 10, -4 }, { 33968, 10, -4 }, { 10898, 10, -4 }, { 33115, 10, -4 }, { 34888, 10, -4 }, { 25173, 10, -4 }, { 41342, 10, -4 }, { 31689, 10, -4 }, { 34878, 10, -4 }, { 2352, 10, -3 }, { 4737, 10, -3 }, { 24653, 10, -4 }, { 48502, 10, -4 }, { 37145, 10, -4 }, { -1378, 10, -4 }, { -12829, 10, -4 }, { -36414, 10, -4 }, { -4025, 10, -3 }, { -51973, 10, -4 }, { -44301, 10, -4 }, { -5986, 10, -3 }, { -56025, 10, -4 }, { -56079, 10, -4 }, { 42929, 10, -4 }, { 27919, 10, -4 }, { 2508, 10, -3 }, { 41008, 10, -4 }, { 24327, 10, -4 }, { 1498, 10, -3 }, { 414, 10, -2 }, { 51772, 10, -4 }, { 41248, 10, -4 }, { 25135, 10, -4 }, { 56323, 10, -4 }, { 16395, 10, -4 }, { 58225, 10, -4 }, { 10749, 10, -4 }, { 38042, 10, -4 }, { -13208, 10, -4 }, { -10982, 10, -4 }, { -34164, 10, -4 }, { -69006, 10, -4 }, { -62276, 10, -4 }, { -51403, 10, -4 }, { -53133, 10, -4 }, { -66951, 10, -4 } }, y { { -26083, 10, -4 }, { -9444, 10, -4 }, { -24194, 10, -4 }, { 10166, 10, -4 }, { -5765, 10, -4 }, { 3889, 10, -3 }, { 32221, 10, -4 }, { 29813, 10, -4 }, { 18432, 10, -4 }, { 16061, 10, -4 }, { -3784, 10, -4 }, { -11607, 10, -4 }, { -9843, 10, -4 }, { -2549, 10, -3 }, { -23727, 10, -4 }, { -3155, 10, -3 }, { -12144, 10, -4 }, { -2297, 10, -4 }, { -3862, 10, -4 }, { 8712, 10, -4 }, { 14621, 10, -4 }, { -10527, 10, -4 }, { 7955, 10, -4 }, { -4618, 10, -4 }, { 28063, 10, -4 }, { 4105, 10, -3 }, { 48461, 10, -4 }, { 31196, 10, -4 }, { 38572, 10, -4 }, { 34447, 10, -4 }, { 2866, 10, -3 }, { 1366, 10, -3 }, { 19482, 10, -4 }, { 16887, 10, -4 }, { 9653, 10, -4 }, { -3915, 10, -4 }, { -32271, 10, -4 }, { -28447, 10, -4 }, { 4394, 10, -4 }, { -4236, 10, -3 }, { 3451, 10, -4 }, { 446, 10, -3 }, { 13906, 10, -4 }, { 12461, 10, -4 }, { -9683, 10, -4 }, { 35901, 10, -4 }, { 29448, 10, -4 }, { 29317, 10, -4 } }, z { { 12033, 10, -4 }, { -8104, 10, -4 }, { -6067, 10, -4 }, { 1438, 10, -4 }, { -2821, 10, -4 }, { 4104, 10, -4 }, { -948, 10, -3 }, { 1342, 10, -3 }, { -8188, 10, -4 }, { 14709, 10, -4 }, { 648, 10, -4 }, { -1436, 10, -4 }, { 1994, 10, -4 }, { -2174, 10, -4 }, { 1258, 10, -4 }, { -826, 10, -4 }, { -4946, 10, -4 }, { -591, 10, -3 }, { -3285, 10, -4 }, { -7949, 10, -4 }, { -3234, 10, -4 }, { 6092, 10, -4 }, { 6143, 10, -4 }, { 10806, 10, -4 }, { -8222, 10, -4 }, { 8495, 10, -4 }, { 2907, 10, -4 }, { -14294, 10, -4 }, { -15983, 10, -4 }, { 23311, 10, -4 }, { 9519, 10, -4 }, { -18065, 10, -4 }, { -4954, 10, -4 }, { 20028, 10, -4 }, { 20736, 10, -4 }, { 3687, 10, -4 }, { -3753, 10, -4 }, { 2323, 10, -4 }, { -2205, 10, -4 }, { -1392, 10, -4 }, { 3432, 10, -4 }, { -14332, 10, -4 }, { -15311, 10, -4 }, { 9907, 10, -4 }, { 18117, 10, -4 }, { -218, 10, -3 }, { -1868, 10, -3 }, { -7768, 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 "017D313200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 850198, 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 { 35532, 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 { "10763959 59 18340201878188662853", "11045977 3 18334577906567665695", "11370993 144 18334857182642355879", "11405975 8 18335699429718301971", "11595378 159 16298375851789504309", "12616971 3 18060134332481049647", "12925494 130 18338514132884827081", "13583140 156 18411138022175327255", "13785724 45 18054235319560235350", "13878862 14 18266156410251761501", "13965767 371 18046039796331286664", "14251764 38 18412270506282761697", "14251764 75 18124038098400931256", "14341114 176 18336551516722214927", "14674994 50 13749989266492562628", "14790565 3 17832431173806605196", "14848178 96 18341607169955321361", "151778 21 18340485672595360804", "15348495 7 18261398845145150523", "17844677 252 18409455765147358687", "17868525 174 18338228259364810848", "18785283 64 18335698399368853134", "21065198 57 18408604751605902583", "21133410 127 18042397104965008437", "21315763 129 18339640045322260375", "21315764 268 18408322181770714511", "21792934 111 18113629976542549937", "22122407 14 18059304175817455817", "23559900 14 18409727318370054467", "24771293 8 18129641111931444922", "350125 39 18410292476284851604", "4015057 19 18340754993289435877", "4073 2 17967823746712360330", "4144715 1 18261967275360569531", "5104073 3 18334012826099482611", "57724786 102 18343026566921549041", "58902169 19 17772729621232724821" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49466, 10, -2 }, { 1508, 10, -2 }, { 446, 10, -2 }, { 111, 10, -2 }, { 1636, 10, -2 }, { 221, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { -134, 10, -2 }, { -509, 10, -2 }, { -23, 10, -2 }, { 25, 10, -2 }, { 41, 10, -2 }, { 17, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1038489, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2788, 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, 57, 121, 21, 114, 18, 47, 112, 43, 90, 41, 115, 5, 52, 104, 60, 12, 16, 24, 110, 69, 106, 93, 20, 49, 15, 88, 76, 30, 117, 79, 59, 71, 32, 113, 118, 9, 102, 11, 46, 19, 54, 55, 42, 78, 65, 105, 51, 100, 10, 108, 61, 75, 81, 40, 68, 13, 53, 101, 72, 39, 84, 66, 91, 97, 44, 36, 38, 99, 62, 33, 14, 95, 50, 22, 109, 98, 25, 34, 23, 119, 107, 116, 48, 67, 45, 87, 28, 89, 83, 82, 80, 73, 17, 103, 35, 64, 3, 74, 111, 31, 63, 4, 94, 70, 120, 96, 6, 2, 92, 56, 77, 26, 7, 58, 37, 85, 8, 27, 86, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.37", "11 0.1", "12 0.12", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 0.57", "18 0.34", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.14", "22 0.18", "23 -0.15", "24 -0.15", "25 0.14", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.37", "4 -0.84", "40 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.55", "9 0.37" } }, { 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 { 72, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 donor", "6 11 12 13 14 15 16 rings", "6 19 20 21 22 23 24 rings", "6 4 6 7 8 9 10 rings" } } }, count { heavy-atom 25, 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 } } }