PC-Compounds ::= { { id { id cid 59015002 }, 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 }, element { o, o, 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 }, isotope { { aid 20, value 2 }, { aid 21, value 2 }, { aid 22, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 15, 33, 15, 4, 8, 9, 16, 5, 17, 18, 10, 11, 7, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 12, 26, 13, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 9, below 16, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 14, bottom 15, 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 }, conformers { { x { { 48518, 10, -4 }, { 3153, 10, -3 }, { -39437, 10, -4 }, { -29786, 10, -4 }, { -15224, 10, -4 }, { 11688, 10, -4 }, { 26065, 10, -4 }, { -36897, 10, -4 }, { -539, 10, -2 }, { -9109, 10, -4 }, { -7883, 10, -4 }, { 4346, 10, -4 }, { 5574, 10, -4 }, { 29157, 10, -4 }, { 35359, 10, -4 }, { -38064, 10, -4 }, { -32196, 10, -4 }, { -31331, 10, -4 }, { 28949, 10, -4 }, { -27262, 10, -4 }, { -44569, 10, -4 }, { -3712, 10, -3 }, { -56006, 10, -4 }, { -6093, 10, -3 }, { -55898, 10, -4 }, { -14733, 10, -4 }, { -12503, 10, -4 }, { 8948, 10, -4 }, { 11119, 10, -4 }, { 27994, 10, -4 }, { 22453, 10, -4 }, { 39443, 10, -4 }, { 54294, 10, -4 } }, y { { 867, 10, -4 }, { 10903, 10, -4 }, { -2428, 10, -4 }, { 8705, 10, -4 }, { 5459, 10, -4 }, { -55, 10, -3 }, { -3789, 10, -4 }, { -15587, 10, -4 }, { 2046, 10, -4 }, { 8941, 10, -4 }, { -103, 10, -3 }, { 5937, 10, -4 }, { -4033, 10, -4 }, { -18895, 10, -4 }, { 3452, 10, -4 }, { -4235, 10, -4 }, { 18031, 10, -4 }, { 10931, 10, -4 }, { -104, 10, -4 }, { -19974, 10, -4 }, { -2298, 10, -3 }, { -14183, 10, -4 }, { 11295, 10, -4 }, { -5576, 10, -4 }, { 3851, 10, -4 }, { 13976, 10, -4 }, { -3761, 10, -4 }, { 8712, 10, -4 }, { -9093, 10, -4 }, { -23, 10, -1 }, { -24397, 10, -4 }, { -20907, 10, -4 }, { 5615, 10, -4 } }, z { { -1316, 10, -4 }, { -12463, 10, -4 }, { 2008, 10, -4 }, { -2514, 10, -4 }, { -233, 10, -4 }, { 3996, 10, -4 }, { 6271, 10, -4 }, { -5388, 10, -4 }, { -251, 10, -4 }, { 11811, 10, -4 }, { -10161, 10, -4 }, { 13926, 10, -4 }, { -8048, 10, -4 }, { 5898, 10, -4 }, { -3537, 10, -4 }, { 12747, 10, -4 }, { 2764, 10, -4 }, { -1316, 10, -3 }, { 16215, 10, -4 }, { -2631, 10, -4 }, { -2825, 10, -4 }, { -16248, 10, -4 }, { 5222, 10, -4 }, { 3273, 10, -4 }, { -10869, 10, -4 }, { 1963, 10, -3 }, { -1961, 10, -3 }, { 23372, 10, -4 }, { -15905, 10, -4 }, { -4194, 10, -4 }, { 12592, 10, -4 }, { 9081, 10, -4 }, { -7666, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03847F5A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 318952, 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 { 30506, 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 { "11132069 177 15913316996995817605", "11287383 113 17240489130295454753", "11401426 45 14562529591794266001", "11543360 7 18114180864966761301", "11769659 78 18335974281718194707", "12032990 46 16988848288838744437", "12119455 92 16660640778308550114", "12236239 1 18341896277579059732", "124424 183 17918269866482546867", "13760787 19 18411417302302053479", "14289901 80 18261392226146756241", "15048467 5 18407760339539450221", "15242433 33 18410573976994338563", "16945 1 16845280610203405201", "17804303 29 17775000237150127875", "17834072 33 18186802512938746599", "19026448 5 18261674779223542065", "19422 9 18337671914712414147", "200 152 18186521003433550912", "20279233 1 15430042036858031776", "20281407 28 18272929432054018739", "20281475 54 18412819192686488555", "20528008 55 15936413359644783772", "20645477 70 17822287929520571642", "20871999 31 18187916297212300303", "22094290 60 18342176648580714577", "22485316 2 18411414012483594923", "23402539 116 17313098657278984229", "23402655 69 17821723901677720581", "23557571 272 18339645542321723933", "23559900 14 15068346696691657938", "2748010 2 16198753389268100745", "300161 21 18335411370682846221", "3286 77 16516235229069056850", "465052 167 17846217786919175519", "58051976 378 18334295366111946566", "69090 78 16950282922699817619" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29695, 10, -2 }, { 921, 10, -2 }, { 127, 10, -2 }, { 112, 10, -2 }, { 348, 10, -2 }, { 46, 10, -2 }, { 0, 10, 0 }, { 107, 10, -2 }, { -81, 10, -2 }, { 12, 10, -2 }, { 19, 10, -2 }, { -57, 10, -2 }, { -13, 10, -2 }, { -61, 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 { 602668, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1732, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 28, 27, 11, 36, 23, 35, 31, 3, 25, 21, 12, 15, 7, 6, 24, 32, 5, 29, 9, 18, 2, 26, 8, 10, 17, 22, 4, 19, 14, 20, 30, 16, 13, 34, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.65", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "15 0.66", "2 -0.57", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "33 0.5", "4 0.14", "5 -0.14", "6 -0.14", "7 0.2" } }, { 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 { 4, 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 { "6", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "3 3 8 9 hydrophobe", "6 5 6 10 11 12 13 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 3, covalent-unit 1, tautomers 1 } } }