PC-Compounds ::= { { id { id cid 3016 }, 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 { cl, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 14, 9, 6, 9, 13, 7, 8, 6, 7, 11, 12, 10, 9, 21, 22, 16, 17, 14, 23, 15, 24, 25, 26, 27, 15, 28, 18, 29, 19, 30, 20, 31, 20, 32, 33 }, order { single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 2998, 10, -4 }, { 24289, 10, -4 }, { 23415, 10, -4 }, { -1275, 10, -4 }, { 5201, 10, -4 }, { 18007, 10, -4 }, { -4428, 10, -4 }, { 12493, 10, -4 }, { 20448, 10, -4 }, { -18571, 10, -4 }, { 713, 10, -4 }, { 25651, 10, -4 }, { 33093, 10, -4 }, { 8626, 10, -4 }, { 21038, 10, -4 }, { -21429, 10, -4 }, { -28735, 10, -4 }, { -34655, 10, -4 }, { -4196, 10, -3 }, { -44919, 10, -4 }, { 16513, 10, -4 }, { 13201, 10, -4 }, { -9008, 10, -4 }, { 35573, 10, -4 }, { 29927, 10, -4 }, { 42923, 10, -4 }, { 33958, 10, -4 }, { 27349, 10, -4 }, { -13671, 10, -4 }, { -26684, 10, -4 }, { -36956, 10, -4 }, { -49958, 10, -4 }, { -55215, 10, -4 } }, y { { -44445, 10, -4 }, { 33083, 10, -4 }, { 10154, 10, -4 }, { 17954, 10, -4 }, { -467, 10, -3 }, { -2803, 10, -4 }, { 6574, 10, -4 }, { 19939, 10, -4 }, { 21785, 10, -4 }, { 481, 10, -3 }, { -17562, 10, -4 }, { -14316, 10, -4 }, { 11136, 10, -4 }, { -28718, 10, -4 }, { -27105, 10, -4 }, { -3511, 10, -4 }, { 11501, 10, -4 }, { -5164, 10, -4 }, { 9846, 10, -4 }, { 1513, 10, -4 }, { 11906, 10, -4 }, { 29125, 10, -4 }, { -18947, 10, -4 }, { -13598, 10, -4 }, { 4933, 10, -4 }, { 7998, 10, -4 }, { 21449, 10, -4 }, { -35692, 10, -4 }, { -8594, 10, -4 }, { 1797, 10, -3 }, { -11591, 10, -4 }, { 15032, 10, -4 }, { 237, 10, -4 } }, z { { 8123, 10, -4 }, { -1483, 10, -4 }, { -5545, 10, -4 }, { 10323, 10, -4 }, { 3159, 10, -4 }, { -2451, 10, -4 }, { 5126, 10, -4 }, { 14332, 10, -4 }, { 1656, 10, -4 }, { 728, 10, -4 }, { 656, 10, -3 }, { -5207, 10, -4 }, { -16471, 10, -4 }, { 4008, 10, -4 }, { -1989, 10, -4 }, { -10027, 10, -4 }, { 7437, 10, -4 }, { -14139, 10, -4 }, { 3325, 10, -4 }, { -7463, 10, -4 }, { 20604, 10, -4 }, { 20262, 10, -4 }, { 11256, 10, -4 }, { -9594, 10, -4 }, { -24915, 10, -4 }, { -12828, 10, -4 }, { -20021, 10, -4 }, { -4136, 10, -4 }, { -15676, 10, -4 }, { 1592, 10, -3 }, { -22588, 10, -4 }, { 8532, 10, -4 }, { -10674, 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 "00000BC800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 824809, 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 { 25383, 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 { "1100329 8 18409445886892000258", "12400797 292 18271808990597071518", "12553582 1 17979912714235972211", "12716301 132 17620457439425547808", "12730499 353 18335146427346507419", "13004483 165 17255388328595282779", "13140716 1 18410288138088269011", "13583140 156 16952519445478926568", "14787075 74 18201708532268912210", "15375462 189 18198062482812401539", "16945 1 18336830796864875944", "18186145 218 18339644537478640189", "20291156 8 17908983201774095947", "20645477 70 18272079479806841215", "21452121 199 17829876651459250042", "21452121 99 18048310347581172744", "21634736 98 18272369750196332247", "22112679 90 17700704964512895209", "22182313 1 17481163601627778516", "2255824 54 18410852135929190615", "22907989 373 17326618505625813220", "23388829 49 18051696542752468714", "23419403 2 17608412065883157130", "23598291 2 18057052311041047181", "238 59 18410295830448483875", "25 1 18409735087918283620", "257057 1 17689707572029081682", "2748010 2 17262159636663430250", "3060560 45 18335415807120760988", "3323516 105 18340772658147091335", "34934 24 17834957468815442632", "352729 6 18052257594272361984", "4409770 3 17331107812044899804", "458136 41 18261969491452976203", "474 4 18337947991063277357", "633830 44 18272094949968376469", "6442390 28 18191597552015167355", "7364860 26 18272359850280656715", "81228 2 10373667379450712459", "84936 182 18272647986746966649", "9981440 41 16767018721570043680" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39763, 10, -2 }, { 614, 10, -2 }, { 405, 10, -2 }, { 123, 10, -2 }, { 714, 10, -2 }, { 307, 10, -2 }, { -18, 10, -2 }, { -158, 10, -2 }, { -228, 10, -2 }, { -41, 10, -1 }, { 123, 10, -2 }, { 1, 10, -2 }, { -24, 10, -2 }, { -76, 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 { 862842, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2173, 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 "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.18", "10 0.09", "11 -0.15", "12 -0.15", "13 0.3", "14 0.18", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.48", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.7", "5 0.09", "6 0.12", "7 0.28", "8 0.31", "9 0.57" } }, { 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 { 14, 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 { "5", "1 2 acceptor", "1 4 acceptor", "6 10 16 17 18 19 20 rings", "6 5 6 11 12 14 15 rings", "7 3 4 5 6 7 8 9 rings" } } }, count { heavy-atom 20, 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 1 } } }