PC-Compounds ::= { { id { id cid 69592128 }, 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 }, element { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16 }, aid2 { 8, 6, 15, 17, 5, 8, 9, 7, 18, 7, 12, 19, 10, 11, 20, 13, 22, 13, 23, 14, 21, 24, 16, 25, 16, 17, 26 }, order { single, double, single, triple, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 5, ltop 4, lbottom 18, right 7, rtop 6, rbottom 19, parity any, type planar } }, 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 }, conformers { { x { { -24172, 10, -4 }, { 2026, 10, -3 }, { 43488, 10, -4 }, { -22668, 10, -4 }, { -8132, 10, -4 }, { 14829, 10, -4 }, { 11, 10, -3 }, { -30189, 10, -4 }, { -29079, 10, -4 }, { -44122, 10, -4 }, { -43013, 10, -4 }, { 22222, 10, -4 }, { -50535, 10, -4 }, { 36081, 10, -4 }, { 33758, 10, -4 }, { 42038, 10, -4 }, { 39123, 10, -4 }, { -3944, 10, -4 }, { -4055, 10, -4 }, { -2355, 10, -3 }, { 17539, 10, -4 }, { -49977, 10, -4 }, { -48009, 10, -4 }, { -61384, 10, -4 }, { 42228, 10, -4 }, { 52847, 10, -4 } }, y { { -21859, 10, -4 }, { -2767, 10, -4 }, { -27028, 10, -4 }, { 118, 10, -4 }, { -5, 10, -2 }, { 9411, 10, -4 }, { 10066, 10, -4 }, { -10737, 10, -4 }, { 11614, 10, -4 }, { -10094, 10, -4 }, { 12257, 10, -4 }, { 2087, 10, -3 }, { 1403, 10, -4 }, { 19759, 10, -4 }, { -3459, 10, -4 }, { 7398, 10, -4 }, { -16452, 10, -4 }, { -1044, 10, -3 }, { 19963, 10, -4 }, { 20191, 10, -4 }, { 30501, 10, -4 }, { -18548, 10, -4 }, { 21191, 10, -4 }, { 1898, 10, -4 }, { 28509, 10, -4 }, { 6442, 10, -4 } }, z { { 7799, 10, -4 }, { -1048, 10, -4 }, { -5133, 10, -4 }, { -1152, 10, -4 }, { -1039, 10, -4 }, { 118, 10, -3 }, { 892, 10, -4 }, { 3338, 10, -4 }, { -5766, 10, -4 }, { 3214, 10, -4 }, { -589, 10, -3 }, { 3633, 10, -4 }, { -14, 10, -2 }, { 3807, 10, -4 }, { -802, 10, -4 }, { 1555, 10, -4 }, { -3189, 10, -4 }, { -2441, 10, -4 }, { 2611, 10, -4 }, { -9507, 10, -4 }, { 5385, 10, -4 }, { 6707, 10, -4 }, { -952, 10, -3 }, { -1505, 10, -4 }, { 5693, 10, -4 }, { 1673, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0425E44000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 403586, 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 { 20298, 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 { "10912923 1 17274823584243775985", "11405975 8 18412265017092641017", "11552529 35 17700980100603563019", "12107183 9 17912375220862504113", "12616999 72 18261962937770856060", "13073987 5 18273218595048777593", "13167823 11 18343015610254333015", "13533116 47 18273215300687275699", "13544592 145 18334013856648734655", "13675066 3 18261113010549592409", "13955234 65 18272366512418660896", "14573314 32 18334294262363283165", "14866123 147 17549548405378275144", "15196674 1 18410292514754771751", "15375358 24 18410571820582938027", "15961568 22 17313667182591457260", "17834074 16 18335420183660390507", "1813 80 16732701666354513349", "18186145 218 18113891676028398567", "200 152 17846776326099224749", "20279233 1 18409450323028201241", "20645477 56 18260263083961818909", "20645477 70 18343864398839537326", "20681651 13 17345191297439820187", "21065198 57 18411136961154491445", "21065199 12 18337953497205874873", "21065201 7 17894907425787443393", "21279426 13 18266175028982299653", "221490 88 18409455812386815218", "2215653 11 18410852127608125959", "22485316 2 18341611550784578829", "22943178 12 18335977653246279993", "23557571 272 17822003216280964172", "23559900 14 18410570682675229856", "239999 70 18407760335682176890", "26918003 58 18413103987372225952", "3004659 81 18187368671707991862", "33824 294 18412260658228219626", "3421961 26 18342454795326899554", "3545911 37 18410293652668144480", "4214541 1 18408884044797119209", "4990 188 18187080646193712520", "5104073 3 18410573985452340289", "5281201 14 18333733515638628316", "633830 44 17385723620955282717", "77779 3 18409729581976016341", "90127 26 17894917317218841625", "9709674 26 18335703896415646531" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33262, 10, -2 }, { 1128, 10, -2 }, { 228, 10, -2 }, { 72, 10, -2 }, { 28, 10, -1 }, { 81, 10, -2 }, { 0, 10, 0 }, { 206, 10, -2 }, { -56, 10, -2 }, { -237, 10, -2 }, { 4, 10, -2 }, { 16, 10, -2 }, { 2, 10, -2 }, { 136, 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 { 717502, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1816, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 2, 5, 7, 4, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.19", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.38", "16 -0.15", "17 0.48", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "3 -0.56", "4 0.03", "5 -0.18", "6 0.34", "7 -0.18", "8 0.19", "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 { 2, 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 { "4", "1 2 acceptor", "1 3 acceptor", "6 2 6 12 14 15 16 rings", "6 4 8 9 10 11 13 rings" } } }, count { heavy-atom 17, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }