PC-Compounds ::= { { id { id cid 15320 }, 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 }, element { o, n, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9 }, aid2 { 11, 3, 10, 11, 22, 11, 23, 24, 6, 7, 12, 13, 8, 14, 15, 9, 16, 17, 10, 18, 19, 10, 20, 21 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -30262, 10, -4 }, { -5806, 10, -4 }, { -15025, 10, -4 }, { -35445, 10, -4 }, { 31997, 10, -4 }, { 27891, 10, -4 }, { 19823, 10, -4 }, { 17899, 10, -4 }, { 9666, 10, -4 }, { 6363, 10, -4 }, { -27102, 10, -4 }, { 37469, 10, -4 }, { 38834, 10, -4 }, { 36772, 10, -4 }, { 23443, 10, -4 }, { 15081, 10, -4 }, { 23096, 10, -4 }, { 22594, 10, -4 }, { 14272, 10, -4 }, { 1415, 10, -4 }, { 13988, 10, -4 }, { -13721, 10, -4 }, { -44661, 10, -4 }, { -32622, 10, -4 } }, y { { 10153, 10, -4 }, { 7972, 10, -4 }, { -1894, 10, -4 }, { -10949, 10, -4 }, { -5567, 10, -4 }, { 908, 10, -3 }, { -14833, 10, -4 }, { 13366, 10, -4 }, { -11002, 10, -4 }, { 3665, 10, -4 }, { 1, 10, -3 }, { -6824, 10, -4 }, { -8379, 10, -4 }, { 15479, 10, -4 }, { 10465, 10, -4 }, { -14389, 10, -4 }, { -25177, 10, -4 }, { 13314, 10, -4 }, { 235, 10, -2 }, { -18028, 10, -4 }, { -12523, 10, -4 }, { -9746, 10, -4 }, { -11046, 10, -4 }, { -19228, 10, -4 } }, z { { 8001, 10, -4 }, { -4399, 10, -4 }, { -4709, 10, -4 }, { 571, 10, -4 }, { 4308, 10, -4 }, { 5943, 10, -4 }, { 4452, 10, -4 }, { -4739, 10, -4 }, { -6252, 10, -4 }, { -4976, 10, -4 }, { 18, 10, -2 }, { -5115, 10, -4 }, { 12397, 10, -4 }, { 5467, 10, -4 }, { 15878, 10, -4 }, { 14337, 10, -4 }, { 2904, 10, -4 }, { -14638, 10, -4 }, { -274, 10, -3 }, { -5227, 10, -4 }, { -16216, 10, -4 }, { -10967, 10, -4 }, { 4812, 10, -4 }, { -4567, 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 "00003BD800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 22534, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25429, 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 { "10219947 1 18114178661733058036", "12251169 10 18412261744158730107", "12932764 1 18187370887267070741", "14144814 61 18412545405410853537", "14325111 11 18412544335779458477", "15501101 241 18260265235560832972", "15775835 57 18059572541978803048", "20201158 50 18040152911553012979", "20279233 1 17167857578123590611", "20281407 28 17676768686549321615", "20645477 70 18334007285876669359", "20653085 51 10231756712568219367", "20711985 344 16154535468431958317", "20871998 22 18123750855662515078", "21501925 9 18335698368871584879", "2748010 2 17977646642461623398", "3248919 1 17988925535596972949", "581208 293 18187641448679173482" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 20556, 10, -2 }, { 573, 10, -2 }, { 145, 10, -2 }, { 82, 10, -2 }, { 387, 10, -2 }, { 12, 10, -2 }, { 1, 10, -2 }, { 45, 10, -2 }, { 149, 10, -2 }, { -53, 10, -2 }, { 3, 10, -2 }, { -9, 10, -2 }, { -5, 10, -2 }, { -25, 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 { 405439, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1214, 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 { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "11", "1 -0.57", "10 0.33", "11 0.69", "2 -0.51", "22 0.37", "23 0.37", "24 0.37", "3 -0.37", "4 -0.8", "8 0.06", "9 0.06" } }, { 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 { 3, 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 { "5", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 11, 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 3 } } }