PC-Compounds ::= { { id { id cid 667169 }, 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 }, element { n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 7, 11, 14, 8, 10, 18, 5, 10, 12, 6, 10, 6, 8, 9, 16, 17, 13, 19, 13, 22, 15, 20, 21, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, 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, 25, 26, 27, 28, 29 }, conformers { { x { { 2805, 10, -3 }, { -3057, 10, -4 }, { -25858, 10, -4 }, { -21734, 10, -4 }, { -37881, 10, -4 }, { -35296, 10, -4 }, { 20954, 10, -4 }, { 7823, 10, -4 }, { 28268, 10, -4 }, { -16389, 10, -4 }, { 39779, 10, -4 }, { -24739, 10, -4 }, { 40179, 10, -4 }, { 23948, 10, -4 }, { -24047, 10, -4 }, { 724, 10, -3 }, { 6595, 10, -4 }, { -404, 10, -4 }, { 25363, 10, -4 }, { -3349, 10, -3 }, { -15941, 10, -4 }, { 46864, 10, -4 }, { 48178, 10, -4 }, { 31044, 10, -4 }, { 2384, 10, -3 }, { 1402, 10, -3 }, { -15299, 10, -4 }, { -23352, 10, -4 }, { -3295, 10, -3 } }, y { { -2073, 10, -4 }, { 2187, 10, -4 }, { -3497, 10, -4 }, { 16497, 10, -4 }, { 1986, 10, -4 }, { 14212, 10, -4 }, { 5299, 10, -4 }, { 1127, 10, -3 }, { 5759, 10, -4 }, { 5485, 10, -4 }, { -6331, 10, -4 }, { -16959, 10, -4 }, { -1598, 10, -4 }, { -5021, 10, -4 }, { -27216, 10, -4 }, { 14259, 10, -4 }, { 20468, 10, -4 }, { -7117, 10, -4 }, { 10828, 10, -4 }, { -18882, 10, -4 }, { -17615, 10, -4 }, { -12332, 10, -4 }, { -3269, 10, -4 }, { -12004, 10, -4 }, { 4311, 10, -4 }, { -9582, 10, -4 }, { -25529, 10, -4 }, { -37318, 10, -4 }, { -26736, 10, -4 } }, z { { 7361, 10, -4 }, { -1717, 10, -4 }, { -3408, 10, -4 }, { 3907, 10, -4 }, { -1168, 10, -4 }, { 3309, 10, -4 }, { -1756, 10, -4 }, { 1434, 10, -4 }, { -13419, 10, -4 }, { -255, 10, -4 }, { 1691, 10, -4 }, { -8418, 10, -4 }, { -11237, 10, -4 }, { 20914, 10, -4 }, { 2764, 10, -4 }, { 11961, 10, -4 }, { -4428, 10, -4 }, { -4845, 10, -4 }, { -22518, 10, -4 }, { -14734, 10, -4 }, { -14892, 10, -4 }, { 7242, 10, -4 }, { -18313, 10, -4 }, { 25431, 10, -4 }, { 26598, 10, -4 }, { 20673, 10, -4 }, { 9133, 10, -4 }, { -1385, 10, -4 }, { 9124, 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 "000A2E2100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 132301, 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 { 25371, 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 { "10366900 7 17203609272310740884", "10616163 171 18411423937858162726", "10751810 167 18409175423667390022", "12346177 29 18202270412464071631", "124424 183 16916785141582280032", "12500047 106 18201153252409611004", "12932764 1 17967524679628297500", "13296908 3 17632574980759963780", "14144814 61 18408321068678157873", "14965852 173 18411702118557507749", "15279307 12 18187645777858943947", "15375358 24 17418088798027989980", "15653759 3 17632576054480682344", "15669948 3 18408884057507636079", "16752209 62 18338784633844770473", "18186145 218 16298391270911682184", "18522851 12 18113336405576885250", "18915474 69 18260268581461773286", "19049666 15 16987728882996410332", "19107657 162 18059858402048629230", "19422 9 18260833730280090678", "20279233 1 17060338522070914204", "20645476 183 18041000639740178767", "20645477 70 15864341411831259074", "20681677 155 18411424981687585720", "20715346 28 17275098461813174752", "21618674 57 17131559318877259979", "21634736 98 18117000098848627630", "21639500 275 16371009650134084500", "22485316 2 18413107251900564772", "2255824 54 17822296824962051508", "23402539 116 18131344186269933389", "23402655 69 17530964657588330156", "23559900 14 18131069316841906932", "23598291 2 18041287659065988589", "53748568 43 18040436585642506858", "603831 33 17821444656015870196", "6049 1 17489307541855584816", "74978 22 18409728495148888877", "77492 1 18040995133338793728", "81228 2 17201940140672194616", "8809292 202 18343868831034627535" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27881, 10, -2 }, { 796, 10, -2 }, { 182, 10, -2 }, { 125, 10, -2 }, { 89, 10, -2 }, { 99, 10, -2 }, { -38, 10, -2 }, { 85, 10, -2 }, { 89, 10, -2 }, { -235, 10, -2 }, { -11, 10, -2 }, { 131, 10, -2 }, { 22, 10, -2 }, { -75, 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 { 57835, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1612, 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, 37, 50, 52, 22, 41, 29, 4, 32, 45, 49, 19, 25, 36, 54, 30, 40, 28, 51, 53, 18, 35, 23, 43, 34, 33, 21, 16, 42, 48, 38, 7, 20, 11, 10, 27, 3, 8, 26, 24, 39, 6, 47, 17, 44, 5, 13, 55, 9, 14, 15, 2, 46, 31, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 0.05", "10 0.27", "11 -0.3", "12 0.26", "13 -0.15", "14 0.26", "18 0.4", "19 0.15", "2 -0.85", "22 0.15", "23 0.15", "3 0.31", "4 -0.34", "5 -0.42", "7 -0.33", "8 0.55", "9 -0.15" } }, { 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 { "5", "1 1 cation", "1 2 donor", "4 2 3 4 10 cation", "5 1 7 9 11 13 rings", "5 3 4 5 6 10 rings" } } }, count { heavy-atom 15, 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 } } }