PC-Compounds ::= { { id { id cid 2341 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 2, 4, 7, 3, 5, 19, 6, 20, 21, 8, 22, 23, 24, 25, 26, 9, 10, 27, 28, 29, 11, 12, 13, 30, 14, 31, 15, 32, 16, 33, 17, 34, 17, 35, 18, 36, 18, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 5, below 19, parity any, 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 }, conformers { { x { { -696, 10, -3 }, { 7123, 10, -4 }, { 13795, 10, -4 }, { -14029, 10, -4 }, { 775, 10, -3 }, { 28827, 10, -4 }, { -13282, 10, -4 }, { -28412, 10, -4 }, { 36634, 10, -4 }, { 34537, 10, -4 }, { -31783, 10, -4 }, { -38096, 10, -4 }, { 5052, 10, -3 }, { 48423, 10, -4 }, { -45109, 10, -4 }, { -51423, 10, -4 }, { 56415, 10, -4 }, { -54929, 10, -4 }, { 12194, 10, -4 }, { 114, 10, -2 }, { 997, 10, -3 }, { -9594, 10, -4 }, { -14084, 10, -4 }, { 2646, 10, -4 }, { 437, 10, -3 }, { 18225, 10, -4 }, { -6803, 10, -4 }, { -22301, 10, -4 }, { -16054, 10, -4 }, { 32154, 10, -4 }, { 284, 10, -2 }, { -24216, 10, -4 }, { -3558, 10, -3 }, { 56743, 10, -4 }, { 53013, 10, -4 }, { -4784, 10, -3 }, { -59076, 10, -4 }, { 67227, 10, -4 }, { -65306, 10, -4 } }, y { { 4882, 10, -4 }, { 8154, 10, -4 }, { -3302, 10, -4 }, { 318, 10, -3 }, { 21485, 10, -4 }, { -3625, 10, -4 }, { 15309, 10, -4 }, { -751, 10, -4 }, { 3426, 10, -4 }, { -10969, 10, -4 }, { -14193, 10, -4 }, { 9123, 10, -4 }, { 3124, 10, -4 }, { -11269, 10, -4 }, { -17834, 10, -4 }, { 5481, 10, -4 }, { -4222, 10, -4 }, { -7997, 10, -4 }, { 9218, 10, -4 }, { -2835, 10, -4 }, { -1301, 10, -3 }, { -4698, 10, -4 }, { 12192, 10, -4 }, { 2976, 10, -3 }, { 20937, 10, -4 }, { 24707, 10, -4 }, { 18316, 10, -4 }, { 11422, 10, -4 }, { 2435, 10, -3 }, { 9154, 10, -4 }, { -16469, 10, -4 }, { -2194, 10, -3 }, { 19662, 10, -4 }, { 8605, 10, -4 }, { -16985, 10, -4 }, { -28329, 10, -4 }, { 13139, 10, -4 }, { -4456, 10, -4 }, { -10832, 10, -4 } }, z { { 6931, 10, -4 }, { 4511, 10, -4 }, { -3317, 10, -4 }, { -5744, 10, -4 }, { -2946, 10, -4 }, { -1925, 10, -4 }, { 14983, 10, -4 }, { -366, 10, -3 }, { -10944, 10, -4 }, { 8344, 10, -4 }, { -2913, 10, -4 }, { -2519, 10, -4 }, { -966, 10, -3 }, { 9629, 10, -4 }, { -985, 10, -4 }, { -591, 10, -4 }, { 628, 10, -4 }, { 177, 10, -4 }, { 14192, 10, -4 }, { -14024, 10, -4 }, { 156, 10, -4 }, { -11933, 10, -4 }, { -11989, 10, -4 }, { 2043, 10, -4 }, { -13338, 10, -4 }, { -3495, 10, -4 }, { 23315, 10, -4 }, { 19849, 10, -4 }, { 9458, 10, -4 }, { -19012, 10, -4 }, { 15421, 10, -4 }, { -3778, 10, -4 }, { -3264, 10, -4 }, { -16673, 10, -4 }, { 17644, 10, -4 }, { -382, 10, -4 }, { 274, 10, -4 }, { 163, 10, -3 }, { 167, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000092500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 561051, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "10465860 250 18060135444988231969", "10595046 47 18040155132130024924", "10803635 8 18261104158885752687", "10912923 1 18260551099857008960", "11045515 52 18040996224050276957", "11128504 68 17022903470980794214", "11287383 113 16225772929811216464", "11315181 36 18342741818615314817", "11552529 35 12822423819152946924", "12107183 9 17467058653453046912", "12236239 1 18334577928073851910", "12516196 113 17203607099088879345", "12788726 201 18272091535331869337", "13167823 11 18114178618620075546", "13288520 33 18408886239656945135", "13533116 47 17968090881689574866", "13675066 3 17132396124904543837", "13685833 64 18343022237726552139", "13740256 8 18341612663434446019", "1420 363 17561367275040517982", "14251731 8 18411698781826666341", "14251752 14 17895185559332364885", "14251764 18 18412548713358604331", "14252887 29 16702028564815210550", "14386348 63 17489873734398752735", "15788980 27 17822010895523681132", "17834072 33 18260831513966170028", "17834072 8 18341608214286196925", "17844677 252 18341897411060659665", "18222031 100 17775001301795829572", "19141452 34 15697991959605770653", "200 152 17967814929523588248", "20374829 77 18412542128656781303", "20645477 70 17022900104470551370", "21033648 29 15841259346975830259", "21033650 10 17825691970576011524", "21250096 35 18413669106157303608", "21267235 1 18341339949922026399", "220451 1 18260835881800288346", "22950370 63 18334012791554763565", "2297311 6 17561093492260712972", "23035841 295 18341896268841743902", "23175994 123 17561083622805675217", "23402539 116 16877659037334675405", "23536379 177 17748825194155676509", "23557571 272 17559968636057680316", "23559900 14 18341886450562472761", "23622692 118 17559096899883973695", "239999 70 18131071558935934062", "26918003 58 18202843253626948393", "2838139 119 8790613563658080115", "300161 21 18187077356153688302", "3004659 81 18186519882858868006", "314173 85 17275389802345601921", "3411729 13 17914884564707543744", "34797466 226 17131842005742045356", "351380 180 9871750191295537527", "351380 3 18412823603153853399", "3759504 43 9151164363959850841", "4214541 1 18408602548440459341", "465052 167 18412831312799452486", "4921388 177 16153999044571097115", "5104073 3 18200879599333140659", "542803 24 17240203226875093996", "559249 180 18336541630139996667", "67856867 119 18336265759895595708", "7164475 11 17969218928853250924", "7226269 152 17632019637864011745", "7495541 125 18334858358941077388", "8863177 126 18120661490108349931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36545, 10, -2 }, { 1363, 10, -2 }, { 162, 10, -2 }, { 103, 10, -2 }, { 136, 10, -2 }, { 19, 10, -2 }, { 15, 10, -2 }, { -478, 10, -2 }, { -92, 10, -2 }, { -87, 10, -2 }, { 2, 10, -1 }, { 65, 10, -2 }, { 16, 10, -2 }, { -87, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 765563, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2077, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 50, 62, 23, 36, 57, 30, 17, 35, 10, 27, 48, 19, 45, 16, 63, 21, 13, 26, 29, 3, 61, 43, 2, 34, 55, 40, 18, 64, 41, 47, 15, 33, 52, 56, 53, 39, 46, 25, 5, 51, 58, 7, 8, 6, 38, 24, 9, 54, 28, 32, 59, 20, 4, 22, 31, 60, 42, 11, 49, 12, 37, 44, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.81", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "2 0.27", "3 0.14", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.41", "6 -0.14", "7 0.27", "8 -0.14", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 5, 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 { "3", "1 1 cation", "6 6 9 10 13 14 17 rings", "6 8 11 12 15 16 18 rings" } } }, count { heavy-atom 18, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }