PC-Compounds ::= { { id { id cid 327086 }, 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 }, element { o, o, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 10, 12, 5, 7, 23, 6, 14, 15, 6, 19, 20, 21, 22, 10, 11, 9, 10, 13, 12, 16, 12, 24, 17, 25, 26, 27, 28, 29, 30, 31, 18, 32, 18, 33, 34 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, 34 }, conformers { { x { { -544, 10, -3 }, { -15976, 10, -4 }, { 15777, 10, -4 }, { 51776, 10, -4 }, { 27313, 10, -4 }, { 39919, 10, -4 }, { 3053, 10, -4 }, { -21865, 10, -4 }, { -24714, 10, -4 }, { -7895, 10, -4 }, { 54, 10, -4 }, { -13789, 10, -4 }, { -32341, 10, -4 }, { 52179, 10, -4 }, { 63923, 10, -4 }, { -37997, 10, -4 }, { -45576, 10, -4 }, { -48399, 10, -4 }, { 27168, 10, -4 }, { 26943, 10, -4 }, { 39597, 10, -4 }, { 40148, 10, -4 }, { 16889, 10, -4 }, { 7709, 10, -4 }, { -30412, 10, -4 }, { 50642, 10, -4 }, { 61912, 10, -4 }, { 44918, 10, -4 }, { 65103, 10, -4 }, { 63786, 10, -4 }, { 72798, 10, -4 }, { -40437, 10, -4 }, { -53691, 10, -4 }, { -5871, 10, -3 } }, y { { 23692, 10, -4 }, { -2864, 10, -3 }, { 6538, 10, -4 }, { -1817, 10, -4 }, { -1914, 10, -4 }, { 6636, 10, -4 }, { 1581, 10, -4 }, { 6885, 10, -4 }, { -6761, 10, -4 }, { 11684, 10, -4 }, { -11455, 10, -4 }, { -166, 10, -2 }, { 16151, 10, -4 }, { -10988, 10, -4 }, { 635, 10, -3 }, { -11172, 10, -4 }, { 11731, 10, -4 }, { -1903, 10, -4 }, { -8567, 10, -4 }, { -8026, 10, -4 }, { 13221, 10, -4 }, { 13164, 10, -4 }, { 16614, 10, -4 }, { -19131, 10, -4 }, { 26837, 10, -4 }, { -5873, 10, -4 }, { -16029, 10, -4 }, { -1911, 10, -3 }, { 12423, 10, -4 }, { 13055, 10, -4 }, { 18, 10, -4 }, { -21752, 10, -4 }, { 18932, 10, -4 }, { -5316, 10, -4 } }, z { { 742, 10, -4 }, { -1522, 10, -4 }, { -588, 10, -4 }, { -2269, 10, -4 }, { -1476, 10, -4 }, { -1647, 10, -4 }, { -518, 10, -4 }, { 323, 10, -4 }, { -25, 10, -3 }, { 22, 10, -3 }, { -106, 10, -3 }, { -982, 10, -4 }, { 1004, 10, -4 }, { 9138, 10, -4 }, { -2642, 10, -4 }, { -135, 10, -4 }, { 1114, 10, -4 }, { 549, 10, -4 }, { 7209, 10, -4 }, { -10584, 10, -4 }, { -10427, 10, -4 }, { 7191, 10, -4 }, { -121, 10, -4 }, { -1602, 10, -4 }, { 1458, 10, -4 }, { 18711, 10, -4 }, { 9627, 10, -4 }, { 8116, 10, -4 }, { 6407, 10, -4 }, { -11308, 10, -4 }, { -3742, 10, -4 }, { -571, 10, -4 }, { 1644, 10, -4 }, { 638, 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 "0004FDAE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 491235, 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 { 35542, 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 { "10411042 1 17979355592869994527", "10968037 39 18335142016125028452", "11315181 36 18409733980328508664", "11578080 2 13397260507104267361", "12107183 9 17614274469231364080", "12119455 92 17131832062232768268", "12236239 1 17894911823939332472", "12390115 104 18058182626085080385", "13140716 1 18124042492647671979", "13167823 11 18260546710869878954", "13288520 33 18413110562935383988", "13533116 47 17560803165873668934", "13551218 46 18335699378279077146", "13862211 1 18411696612741938503", "14251731 8 18413108359833445412", "15042514 8 18265900340339207675", "15196674 1 18339081492866983670", "15375358 24 18059861657760381758", "16945 1 18339361980844988151", "17804303 29 18342457079489904321", "1813 80 16950569840017517950", "19489759 90 17632578236392575720", "200 152 18333730221525046080", "20510252 161 18200878361749939497", "20645477 56 18412826884513706980", "20645477 70 16629975322170010718", "21267235 1 18337961181139776595", "2297311 6 18272662238086387748", "23175994 123 16988847193664425520", "23402539 116 18271801328681188893", "23557571 272 18060149708685736172", "23559900 14 18271522096131457520", "2748010 2 17763745790863203399", "300161 21 18408599275986343132", "3004659 81 18335424526901247718", "335352 9 18411418440953515093", "3545911 37 18411983555644286836", "4073 2 18041847333156952434", "4214541 1 18410856572962664812", "5104073 3 18411138073651222808", "542803 24 17603870009688271300", "559249 180 18261949653178559570", "573450 72 18336256899535942826", "59755656 215 18271252625730835854", "67856867 119 18190181377070899668", "9709674 26 18343027679244596062" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 34873, 10, -2 }, { 123, 10, -1 }, { 201, 10, -2 }, { 66, 10, -2 }, { 178, 10, -1 }, { 5, 10, -1 }, { -5, 10, -2 }, { -99, 10, -2 }, { -5, 10, -1 }, { -15, 10, -1 }, { -1, 10, -2 }, { 27, 10, -2 }, { 5, 10, -2 }, { -52, 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 { 739584, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1954, 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 "2012.02.08" }, value ivec { 1, 15, 3, 11, 19, 26, 25, 21, 24, 22, 8, 9, 17, 13, 4, 18, 27, 28, 23, 12, 20, 5, 14, 7, 16, 2, 10, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.47", "11 -0.14", "12 0.47", "13 -0.15", "14 0.27", "15 0.27", "16 -0.15", "17 -0.15", "18 -0.15", "2 -0.57", "23 0.4", "24 0.15", "25 0.15", "3 -0.87", "32 0.15", "33 0.15", "34 0.15", "4 -0.81", "5 0.37", "6 0.27", "7 0.11", "8 0.09", "9 0.09" } }, { 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 { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "6 7 8 9 10 11 12 rings", "6 8 9 13 16 17 18 rings" } } }, count { heavy-atom 18, 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 } } }