PC-Compounds ::= { { id { id cid 56716965 }, 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 { f, o, o, o, n, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 15, 18, 11, 20, 15, 7, 17, 7, 9, 10, 8, 12, 15, 11, 21, 13, 14, 16, 22, 14, 23, 24, 17, 25, 26, 19, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, double, single, double, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { 2147, 10, -4 }, { 3452, 10, -4 }, { -34284, 10, -4 }, { 8673, 10, -4 }, { 18876, 10, -4 }, { -2288, 10, -4 }, { 11858, 10, -4 }, { 17469, 10, -4 }, { -11574, 10, -4 }, { -6652, 10, -4 }, { -25221, 10, -4 }, { 31164, 10, -4 }, { -20299, 10, -4 }, { -29583, 10, -4 }, { 9633, 10, -4 }, { 38721, 10, -4 }, { 32159, 10, -4 }, { -4578, 10, -4 }, { -10537, 10, -4 }, { -29137, 10, -4 }, { -7731, 10, -4 }, { 36065, 10, -4 }, { -23693, 10, -4 }, { -40201, 10, -4 }, { 4941, 10, -3 }, { 37599, 10, -4 }, { -12591, 10, -4 }, { 1662, 10, -4 }, { -16761, 10, -4 }, { -16645, 10, -4 }, { -2633, 10, -4 }, { -37727, 10, -4 }, { -23691, 10, -4 }, { -23144, 10, -4 } }, y { { 19046, 10, -4 }, { -19191, 10, -4 }, { 2701, 10, -4 }, { -24999, 10, -4 }, { 19049, 10, -4 }, { 9226, 10, -4 }, { 7493, 10, -4 }, { -4992, 10, -4 }, { 5087, 10, -4 }, { 15015, 10, -4 }, { 6738, 10, -4 }, { -5662, 10, -4 }, { 16663, 10, -4 }, { 12525, 10, -4 }, { -17267, 10, -4 }, { 6009, 10, -4 }, { 18003, 10, -4 }, { -30969, 10, -4 }, { -31339, 10, -4 }, { -3136, 10, -4 }, { 812, 10, -4 }, { -15207, 10, -4 }, { 21167, 10, -4 }, { 13834, 10, -4 }, { 5728, 10, -4 }, { 2739, 10, -3 }, { -30752, 10, -4 }, { -39828, 10, -4 }, { -40226, 10, -4 }, { -22429, 10, -4 }, { -31358, 10, -4 }, { -5806, 10, -4 }, { -12414, 10, -4 }, { 4028, 10, -4 } }, z { { 22088, 10, -4 }, { 837, 10, -3 }, { -15614, 10, -4 }, { -13285, 10, -4 }, { -1627, 10, -4 }, { 888, 10, -4 }, { -1607, 10, -4 }, { -3754, 10, -4 }, { -8662, 10, -4 }, { 12806, 10, -4 }, { -6297, 10, -4 }, { -6068, 10, -4 }, { 15173, 10, -4 }, { 5622, 10, -4 }, { -3676, 10, -4 }, { -6165, 10, -4 }, { -3911, 10, -4 }, { 9691, 10, -4 }, { 23602, 10, -4 }, { -27574, 10, -4 }, { -1787, 10, -3 }, { -7798, 10, -4 }, { 24453, 10, -4 }, { 7523, 10, -4 }, { -7945, 10, -4 }, { -3882, 10, -4 }, { 2223, 10, -4 }, { 8079, 10, -4 }, { 24959, 10, -4 }, { 25405, 10, -4 }, { 3118, 10, -3 }, { -33817, 10, -4 }, { -25511, 10, -4 }, { -33295, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03616EA500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 665223, 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 { 25373, 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 { "104564 63 17688908592047740354", "11680986 33 18339934792048615422", "11725454 13 16661742514408093788", "121448 382 18263066851117475183", "12553582 1 17489006233294940533", "12716301 132 17760340576764493840", "13132413 78 16324315860528915696", "13538477 17 17559953216929765965", "13583140 156 16950562246399559936", "14787075 74 18342471365120563963", "14817 1 10542898926757238883", "15279307 12 17773604814654391261", "15490181 8 18269014032540229804", "15852999 172 18333723641687824758", "16945 1 18271526386181086164", "17357779 13 17760647362374499599", "19765921 60 18339359656545137625", "21330990 113 16537937784330599145", "21452121 99 17826489330990678363", "22112679 90 17770485457042514335", "22182313 1 18054535709957013310", "22907989 373 17975720572598687916", "23236772 104 18058456408701081921", "23382010 3 18266724960594460676", "23419403 2 17766562726061710897", "23559900 14 16486693546744268716", "23598291 2 17766568949617411729", "2748010 2 18196949974629275556", "34934 24 16896253716169991794", "352729 6 18339938107499519876", "4340502 62 18263384537622945825", "4409770 3 18049722120606585358", "77492 1 18059296452791160068", "81228 2 17680168544164768666", "9981440 41 17628614639220470168" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38173, 10, -2 }, { 507, 10, -2 }, { 317, 10, -2 }, { 206, 10, -2 }, { 166, 10, -2 }, { 348, 10, -2 }, { 24, 10, -2 }, { -249, 10, -2 }, { 226, 10, -2 }, { -19, 10, -2 }, { -186, 10, -2 }, { -212, 10, -2 }, { 34, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 820109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2125, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 9, 13, 26, 28, 19, 15, 25, 16, 27, 6, 29, 12, 18, 30, 5, 10, 1, 20, 22, 21, 11, 7, 17, 8, 24, 4, 3, 23, 14 } } } } }, 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 -0.19", "10 0.19", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.63", "16 -0.15", "17 0.16", "18 0.28", "2 -0.43", "20 0.28", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.36", "4 -0.57", "5 -0.62", "7 0.31", "8 0.09", "9 -0.15" } }, { 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 { 5, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "6 5 7 8 12 16 17 rings", "6 6 9 10 11 13 14 rings" } } }, count { heavy-atom 20, 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 } } }