PC-Compounds ::= { { id { id cid 46897812 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 21, 21 }, aid2 { 10, 31, 12, 32, 13, 33, 16, 19, 21, 20, 21, 9, 16, 29, 9, 11, 14, 22, 10, 23, 12, 24, 13, 25, 26, 13, 27, 28, 15, 17, 16, 18, 19, 30, 20, 34, 20, 35, 36 }, order { 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, double, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 11, bottom 14, below 22, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 8, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 9, bottom 12, below 24, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 10, bottom 13, below 27, parity any, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 12, below 28, 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 }, conformers { { x { { 33643, 10, -4 }, { 32756, 10, -4 }, { 29234, 10, -4 }, { -6497, 10, -4 }, { -33609, 10, -4 }, { -41955, 10, -4 }, { 12097, 10, -4 }, { 9735, 10, -4 }, { 18862, 10, -4 }, { 23863, 10, -4 }, { 17064, 10, -4 }, { 30408, 10, -4 }, { 21616, 10, -4 }, { -403, 10, -3 }, { -9203, 10, -4 }, { -1237, 10, -4 }, { -12142, 10, -4 }, { -21985, 10, -4 }, { -2466, 10, -3 }, { -2943, 10, -3 }, { -4453, 10, -3 }, { 8007, 10, -4 }, { 2756, 10, -3 }, { 15792, 10, -4 }, { 2592, 10, -3 }, { 1105, 10, -3 }, { 40272, 10, -4 }, { 13037, 10, -4 }, { 17747, 10, -4 }, { -8898, 10, -4 }, { 4095, 10, -3 }, { 24153, 10, -4 }, { 23498, 10, -4 }, { -26021, 10, -4 }, { -46446, 10, -4 }, { -53479, 10, -4 } }, y { { -14888, 10, -4 }, { 1277, 10, -3 }, { 30371, 10, -4 }, { -35513, 10, -4 }, { 20816, 10, -4 }, { 361, 10, -4 }, { -23272, 10, -4 }, { -229, 10, -4 }, { -10442, 10, -4 }, { -557, 10, -3 }, { 13258, 10, -4 }, { 8241, 10, -4 }, { 18446, 10, -4 }, { -104, 10, -4 }, { -12137, 10, -4 }, { -24652, 10, -4 }, { 11376, 10, -4 }, { -1264, 10, -3 }, { 10603, 10, -4 }, { -1055, 10, -4 }, { 14262, 10, -4 }, { -3675, 10, -4 }, { -12426, 10, -4 }, { -5567, 10, -4 }, { 12056, 10, -4 }, { 2085, 10, -3 }, { 7629, 10, -4 }, { 2115, 10, -3 }, { -31694, 10, -4 }, { 20766, 10, -4 }, { -15113, 10, -4 }, { 1359, 10, -3 }, { 36817, 10, -4 }, { -21754, 10, -4 }, { 19477, 10, -4 }, { 14965, 10, -4 } }, z { { -11551, 10, -4 }, { -19372, 10, -4 }, { 3094, 10, -4 }, { 165, 10, -4 }, { 524, 10, -4 }, { -9072, 10, -4 }, { 5661, 10, -4 }, { 13947, 10, -4 }, { 691, 10, -3 }, { -6809, 10, -4 }, { 14824, 10, -4 }, { -6008, 10, -4 }, { 1189, 10, -4 }, { 7419, 10, -4 }, { 1906, 10, -4 }, { 2412, 10, -4 }, { 7306, 10, -4 }, { -3869, 10, -4 }, { 1508, 10, -4 }, { -3946, 10, -4 }, { -6239, 10, -4 }, { 24249, 10, -4 }, { 13318, 10, -4 }, { -14228, 10, -4 }, { 21231, 10, -4 }, { 19952, 10, -4 }, { -1258, 10, -4 }, { -5067, 10, -4 }, { 6179, 10, -4 }, { 11633, 10, -4 }, { -5139, 10, -4 }, { -23831, 10, -4 }, { 7579, 10, -4 }, { -815, 10, -3 }, { -15687, 10, -4 }, { 49, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02CB9A9400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 572348, 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 { 71304, 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 { "10498660 4 18335976567020513405", "11370993 70 18339637949051386716", "11640471 11 17315340673389401092", "12173636 292 18336822095709495039", "12730499 353 18335145246399267193", "12824470 246 13541921052905016012", "13140716 1 18340477898836333435", "13583140 156 16950827207099904025", "13965767 371 17823394098437333444", "14289901 80 15502373392501861745", "15475509 35 13110382655431173421", "16945 1 18268708316620576723", "17134986 127 18408036308083088225", "17980427 23 17840546514575096920", "1813 80 17098878471084436538", "18186145 218 18341044130134433057", "18981168 100 18188780559741862618", "19591789 44 18412548738717432275", "19862831 5 18130506344938798033", "20645476 183 18333729134872212787", "20671657 1 18335974298845128050", "20775530 9 14044087778560473276", "21524375 3 18186798075836798155", "2255824 54 18339071580282697467", "22802520 49 18127703827291460562", "2334 1 18340758347263093035", "23419403 2 14250465046258278979", "23557571 272 17834115621166472392", "23559900 14 18201161040330121840", "238 59 18411702058580926955", "25 1 18262806150792171187", "2637199 183 18336558130939974967", "2748010 2 18340763857643129107", "3060560 45 18337384933561301734", "474 4 17676210190582741397", "5262128 65 17703246030553372508", "633830 44 18272363158017657845", "7364860 26 18268419140487935867", "81228 2 17761215814006648963", "9709674 26 18199470042105163950", "9981440 41 18048869994958088056" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39197, 10, -2 }, { 651, 10, -2 }, { 302, 10, -2 }, { 121, 10, -2 }, { 409, 10, -2 }, { 116, 10, -2 }, { -11, 10, -2 }, { -366, 10, -2 }, { -276, 10, -2 }, { -8, 10, -1 }, { 15, 10, -2 }, { -89, 10, -2 }, { -25, 10, -2 }, { 7, 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 { 872746, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2061, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.09.21" }, value ivec { 1, 2, 11, 4, 17, 15, 13, 12, 5, 3, 10, 9, 7, 6, 14, 8, 16 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.68", "10 0.28", "12 0.28", "13 0.28", "14 -0.14", "15 0.09", "16 0.54", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.68", "20 0.08", "21 0.56", "29 0.37", "3 -0.68", "30 0.15", "31 0.4", "32 0.4", "33 0.4", "34 0.15", "4 -0.57", "5 -0.36", "6 -0.36", "7 -0.73", "8 0.14", "9 0.3" } }, { 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 { 16, 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 { "14", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 5 6 19 20 21 rings", "6 14 15 17 18 19 20 rings", "6 7 8 9 14 15 16 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }