PC-Compounds ::= { { id { id cid 60791404 }, 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 }, element { s, f, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 13, 13, 14, 14, 15, 16 }, aid2 { 9, 12, 15, 10, 21, 10, 9, 11, 7, 8, 9, 17, 8, 10, 18, 19, 20, 12, 13, 14, 15, 22, 16, 23, 16, 24 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 17, parity any, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 10, below 18, parity any, type tetrahedral } }, 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 }, conformers { { x { { 684, 10, -4 }, { -52286, 10, -4 }, { 43554, 10, -4 }, { 53848, 10, -4 }, { -3936, 10, -4 }, { 20364, 10, -4 }, { 30218, 10, -4 }, { 26267, 10, -4 }, { 5586, 10, -4 }, { 43746, 10, -4 }, { -16218, 10, -4 }, { -15724, 10, -4 }, { -2878, 10, -3 }, { -27325, 10, -4 }, { -4037, 10, -3 }, { -39629, 10, -4 }, { 23683, 10, -4 }, { 26548, 10, -4 }, { 3339, 10, -3 }, { 2007, 10, -3 }, { 52596, 10, -4 }, { -29478, 10, -4 }, { -26823, 10, -4 }, { -48731, 10, -4 } }, y { { -14551, 10, -4 }, { 9591, 10, -4 }, { -13294, 10, -4 }, { 3051, 10, -4 }, { 10573, 10, -4 }, { 5282, 10, -4 }, { 1796, 10, -4 }, { 16102, 10, -4 }, { 1552, 10, -4 }, { -256, 10, -3 }, { 4494, 10, -4 }, { -9311, 10, -4 }, { 10935, 10, -4 }, { -16874, 10, -4 }, { 3468, 10, -4 }, { -10255, 10, -4 }, { 4925, 10, -4 }, { -2691, 10, -4 }, { 22828, 10, -4 }, { 20812, 10, -4 }, { -16142, 10, -4 }, { 2165, 10, -3 }, { -27591, 10, -4 }, { -1592, 10, -3 } }, z { { -345, 10, -4 }, { 911, 10, -4 }, { -6752, 10, -4 }, { 5482, 10, -4 }, { -3907, 10, -4 }, { -5412, 10, -4 }, { 5356, 10, -4 }, { 3145, 10, -4 }, { -3383, 10, -4 }, { 1512, 10, -4 }, { -1754, 10, -4 }, { 401, 10, -4 }, { -157, 10, -3 }, { 2725, 10, -4 }, { 738, 10, -4 }, { 2856, 10, -4 }, { -15735, 10, -4 }, { 14535, 10, -4 }, { -1492, 10, -4 }, { 10687, 10, -4 }, { -9275, 10, -4 }, { -3212, 10, -4 }, { 4386, 10, -4 }, { 4637, 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 "039F9A6C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 260932, 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 { 30572, 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 { "11132069 177 18409165528210452361", "11401426 45 18341891896475034559", "12032990 46 18408608084146680710", "12119455 92 17489869336494452047", "12236239 1 17385724703429394676", "12251169 10 18334856125536945468", "124424 183 18131632304874969209", "128620 24 9727636111320951664", "13214271 11 18413106182485480151", "13380535 76 18410294701193981239", "13533116 47 16558754460406911782", "13675066 3 18342455975851958354", "14004511 7 18412547617276787081", "14123238 8 12031788067287573992", "14252887 29 18060143124701025998", "14866123 147 17120025253493294042", "15042514 8 18263369256177253251", "15196674 1 18337391642421537169", "15219456 202 18272375247680722054", "15536298 74 18342177730785846726", "17804303 29 18408606984635117917", "17834072 33 18188214307597095548", "1813 80 16877665638952812070", "18186145 218 17531238508575940933", "18522853 276 18272089396396022304", "19141452 34 18412825806572212199", "200 152 17632854235497006415", "20279233 1 17846505841463692503", "20645477 70 17560522798887452574", "21065198 57 18341049708959249648", "21267235 1 18334584572409695667", "21279426 13 18123188996060672348", "2215653 11 18272373027419851238", "23175994 123 17632581547897088408", "23402539 116 18201431489413581821", "23463225 33 18260266364767862614", "23559900 14 18341611551154220824", "26918003 58 18272931626623992952", "3004659 81 18188496775212723222", "351380 180 18202561782803027097", "42 15 18334857229622946434", "4214541 1 18409729577485733841", "5104073 3 18336548325556220601", "633830 44 17822008756608992127", "6430166 295 18409446977264430461", "69090 78 18201997754702142383", "7364860 26 18268430127114979839", "77779 3 18409168852515256424", "9709674 26 18338521944786441934" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30913, 10, -2 }, { 1022, 10, -2 }, { 156, 10, -2 }, { 71, 10, -2 }, { 393, 10, -2 }, { 22, 10, -2 }, { 1, 10, -2 }, { -27, 10, -2 }, { -113, 10, -2 }, { -47, 10, -2 }, { 0, 10, 0 }, { 25, 10, -2 }, { 2, 10, -2 }, { 43, 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 { 661807, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1739, 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 { 3, 12, 20, 2, 7, 13, 18, 10, 11, 8, 9, 15, 4, 17, 1, 16, 14, 6, 5, 19 } } } } }, 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 -0.08", "10 0.72", "11 0.23", "12 0.04", "13 -0.15", "14 -0.15", "15 0.19", "16 -0.15", "17 0.1", "18 0.1", "19 0.1", "2 -0.19", "20 0.1", "21 0.5", "22 0.15", "23 0.15", "24 0.15", "3 -0.65", "4 -0.57", "5 -0.57", "6 -0.01", "7 -0.1", "8 -0.2", "9 0.29" } }, { 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 { 26, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 3 4 10 anion", "5 1 5 9 11 12 rings", "6 11 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }