PC-Compounds ::= { { id { id cid 11831 }, 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 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16 }, aid2 { 3, 3, 13, 5, 7, 17, 18, 6, 9, 8, 10, 8, 11, 12, 13, 19, 14, 20, 15, 21, 16, 22, 14, 23, 16, 24, 25 }, order { single, double, single, single, single, single, single, double, single, single, single, single, double, double, double, single, double, 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 }, conformers { { x { { 46192, 10, -4 }, { 43068, 10, -4 }, { 38618, 10, -4 }, { -8872, 10, -4 }, { 2362, 10, -4 }, { -2847, 10, -4 }, { -21105, 10, -4 }, { -17299, 10, -4 }, { 15995, 10, -4 }, { 5648, 10, -4 }, { -34416, 10, -4 }, { -26892, 10, -4 }, { 24556, 10, -4 }, { 19436, 10, -4 }, { -44084, 10, -4 }, { -4036, 10, -3 }, { -8549, 10, -4 }, { -8551, 10, -4 }, { 19605, 10, -4 }, { 184, 10, -3 }, { -37304, 10, -4 }, { -24173, 10, -4 }, { 25994, 10, -4 }, { -54623, 10, -4 }, { -48073, 10, -4 } }, y { { 8795, 10, -4 }, { -12934, 10, -4 }, { -1205, 10, -4 }, { -17995, 10, -4 }, { -7838, 10, -4 }, { 5297, 10, -4 }, { -9069, 10, -4 }, { 4539, 10, -4 }, { -1021, 10, -3 }, { 16234, 10, -4 }, { -12853, 10, -4 }, { 14528, 10, -4 }, { 817, 10, -4 }, { 13907, 10, -4 }, { -2783, 10, -4 }, { 10771, 10, -4 }, { -24125, 10, -4 }, { -24131, 10, -4 }, { -20445, 10, -4 }, { 26393, 10, -4 }, { -23304, 10, -4 }, { 2503, 10, -3 }, { 22586, 10, -4 }, { -5435, 10, -4 }, { 1843, 10, -3 } }, z { { 4, 10, -4 }, { 4, 10, -4 }, { 2, 10, -4 }, { -2, 10, -4 }, { -6, 10, -4 }, { -7, 10, -4 }, { -4, 10, -4 }, { -7, 10, -4 }, { -3, 10, -4 }, { -4, 10, -4 }, { 4, 10, -4 }, { -2, 10, -4 }, { 2, 10, -4 }, { 4, 10, -4 }, { 9, 10, -4 }, { 5, 10, -4 }, { 9052, 10, -4 }, { -9052, 10, -4 }, { -2, 10, -4 }, { -3, 10, -4 }, { 8, 10, -4 }, { -2, 10, -4 }, { 8, 10, -4 }, { 15, 10, -4 }, { 1, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00002E3700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 566673, 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 { 30692, 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 { "10062212 137 18412536609286527119", "10608611 8 18411696621173695465", "10967382 1 18410855417220738823", "11132069 177 18410852157303657457", "11401426 45 18412821399808827909", "11471102 20 18410852165956824156", "12032990 46 18410859862490823658", "13221675 6 18408602573745928883", "13288520 33 18412547583191491758", "13380535 76 18411420605126772311", "13675066 3 18342737446433436018", "13690532 89 18410292497295119858", "13862211 1 18410568470424473282", "14115302 16 17968387817889037886", "14144814 61 18409728456625733835", "14325111 11 18410574006985204609", "14943859 89 18408885131143984555", "15196674 1 18410575080389223620", "15219456 202 18130232557848253935", "15442244 35 18410575076236889040", "15536298 74 18342455980215633816", "16945 1 18338797948069223815", "17802600 8 18411133658461771405", "17804303 29 18412266155153498589", "18186145 218 17821722849268165087", "18522853 276 18413671322444986825", "200 152 17989200465301974325", "20510252 161 18272653415685608729", "20645477 70 18130510739007217270", "21029758 11 18343298184626776217", "21267235 1 18410302414533193171", "21501502 16 18266743665313937717", "221490 88 18191593153599001259", "23402539 116 18272926125003047445", "23402655 69 18270109124942369517", "23463225 33 18408322176758387332", "23559900 14 18343300358465316120", "2748010 2 18410574028676202117", "335352 9 18338516322404628893", "4214541 1 18410855447275148769", "474 4 16879357925035118500", "5104073 3 18410855464444242072", "53812653 166 18412823577378398153", "54173680 148 18120376711969316435", "69090 78 18272929449017785431", "7364860 26 18197216064817471144", "77779 3 18410013247185380000", "8809292 202 18261115218194671659", "9709674 26 18412269457915225838", "9981440 41 17181655602781053536" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 31255, 10, -2 }, { 816, 10, -2 }, { 175, 10, -2 }, { 6, 10, -1 }, { 306, 10, -2 }, { 1, 10, -2 }, { 0, 10, 0 }, { -5, 10, -2 }, { 0, 10, 0 }, { -25, 10, -2 }, { 0, 10, 0 }, { -8, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 703334, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1673, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.52", "10 -0.15", "11 -0.15", "12 -0.15", "13 0.13", "14 -0.15", "15 -0.15", "16 -0.15", "19 0.15", "2 -0.52", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 0.91", "4 0.29", "5 -0.14", "7 -0.14", "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 { 12, 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 { "6", "1 1 acceptor", "1 1 anion", "1 2 acceptor", "5 4 5 6 7 8 rings", "6 5 6 9 10 13 14 rings", "6 7 8 11 12 15 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 1 } } }