PC-Compounds ::= { { id { id cid 324101 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22 }, element { o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 15 }, aid2 { 9, 19, 10, 21, 11, 20, 13, 22, 14, 16, 8, 9, 10, 11, 12, 14, 15, 16, 13, 17, 15, 16, 18 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, 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 }, conformers { { x { { 10969, 10, -4 }, { -15574, 10, -4 }, { 8125, 10, -4 }, { -39569, 10, -4 }, { 33086, 10, -4 }, { 32041, 10, -4 }, { -2348, 10, -4 }, { -2794, 10, -4 }, { 9457, 10, -4 }, { -15376, 10, -4 }, { 8368, 10, -4 }, { -15922, 10, -4 }, { -27214, 10, -4 }, { 22134, 10, -4 }, { -26958, 10, -4 }, { 21576, 10, -4 }, { -16387, 10, -4 }, { -36465, 10, -4 }, { 20477, 10, -4 }, { 17341, 10, -4 }, { -6542, 10, -4 }, { -38259, 10, -4 } }, y { { 27014, 10, -4 }, { 27343, 10, -4 }, { -29376, 10, -4 }, { -13311, 10, -4 }, { 10979, 10, -4 }, { -1511, 10, -3 }, { 6891, 10, -4 }, { -8051, 10, -4 }, { 13398, 10, -4 }, { 13872, 10, -4 }, { -1558, 10, -3 }, { -14586, 10, -4 }, { -7317, 10, -4 }, { 5765, 10, -4 }, { 7092, 10, -4 }, { -9026, 10, -4 }, { -25385, 10, -4 }, { 12206, 10, -4 }, { 28934, 10, -4 }, { -3247, 10, -3 }, { 30342, 10, -4 }, { -22909, 10, -4 } }, z { { 2554, 10, -4 }, { -442, 10, -3 }, { -727, 10, -4 }, { 2287, 10, -4 }, { 2583, 10, -4 }, { -2635, 10, -4 }, { -196, 10, -4 }, { -114, 10, -4 }, { 1052, 10, -4 }, { -1379, 10, -4 }, { -618, 10, -4 }, { 1003, 10, -4 }, { 1079, 10, -4 }, { 1063, 10, -4 }, { -548, 10, -4 }, { -984, 10, -4 }, { 203, 10, -3 }, { -1717, 10, -4 }, { 3279, 10, -4 }, { -1069, 10, -4 }, { -6334, 10, -4 }, { 3175, 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 "0004F20500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 444887, 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 { 40635, 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 { "10608611 8 18338513045339540740", "10967382 1 18266740370841860963", "11132069 177 18410851049223174785", "11206711 2 18337114462385749199", "11471102 20 18411133654266959535", "11471102 22 18191040086507863603", "12032990 46 18340493278940464790", "12382932 28 18196083344354226514", "13140716 1 18267861688419571304", "13897977 150 18410569574631709237", "14251717 144 18268424814583014303", "14790565 3 18121516896600184589", "15196674 1 18410856555350103531", "15219456 202 18410290307183578261", "16945 1 18411133679588253383", "17844478 74 18261683618471783665", "193761 8 18194399996204611185", "20510252 161 18342738528670600144", "20588541 1 18267307719005297802", "21501502 16 18410014295189094281", "22721475 48 18410300202635247433", "22802520 49 17554900870858556950", "2334 1 18411417306617898880", "23463225 33 18336264634260138417", "23559900 14 17982170016599115622", "2748010 2 18411976927966436636", "528886 8 18267580384888234819", "54173680 148 18050288059519563002", "7364860 26 18270401727683491072", "8809292 202 18261962846927761283" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29406, 10, -2 }, { 479, 10, -2 }, { 282, 10, -2 }, { 61, 10, -2 }, { 81, 10, -2 }, { 42, 10, -2 }, { 0, 10, 0 }, { -91, 10, -2 }, { -17, 10, -2 }, { -26, 10, -2 }, { 1, 10, -1 }, { 2, 10, -2 }, { 3, 10, -2 }, { 41, 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 { 64903, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 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 { "20", "1 -0.53", "10 0.08", "11 0.09", "12 -0.15", "13 0.08", "14 0.56", "15 -0.15", "16 0.56", "17 0.15", "18 0.15", "19 0.45", "2 -0.53", "20 0.45", "21 0.45", "22 0.45", "3 -0.53", "4 -0.53", "5 -0.57", "6 -0.57", "9 0.09" } }, { 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 { 0, 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 { "8", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "6 7 8 10 12 13 15 rings", "6 7 8 9 11 14 16 rings" } } }, count { heavy-atom 16, 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 104 } } }