PC-Compounds ::= { { id { id cid 128861 }, 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 }, element { o, o, o, o, o, o, 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 }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20 }, aid2 { 8, 9, 11, 28, 13, 29, 16, 30, 19, 31, 21, 32, 9, 12, 13, 10, 11, 14, 15, 17, 12, 22, 18, 16, 23, 19, 24, 18, 20, 25, 26, 21, 21, 27 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, single, single, single, single, double, double, 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, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 4531, 10, -4 }, { -7701, 10, -4 }, { 43271, 10, -4 }, { 48931, 10, -4 }, { -46405, 10, -4 }, { -58811, 10, -4 }, { 2377, 10, -3 }, { -3355, 10, -4 }, { 18423, 10, -4 }, { -17967, 10, -4 }, { 1365, 10, -4 }, { 14612, 10, -4 }, { 37633, 10, -4 }, { 26868, 10, -4 }, { -25404, 10, -4 }, { 40685, 10, -4 }, { -24104, 10, -4 }, { 46061, 10, -4 }, { -39158, 10, -4 }, { -37859, 10, -4 }, { -45386, 10, -4 }, { 18384, 10, -4 }, { 22548, 10, -4 }, { -20569, 10, -4 }, { -18316, 10, -4 }, { 56843, 10, -4 }, { -42582, 10, -4 }, { -16735, 10, -4 }, { 37356, 10, -4 }, { 43525, 10, -4 }, { -55718, 10, -4 }, { -61356, 10, -4 } }, y { { -8154, 10, -4 }, { 26724, 10, -4 }, { 21069, 10, -4 }, { -26149, 10, -4 }, { -5518, 10, -4 }, { -6447, 10, -4 }, { 6936, 10, -4 }, { 2228, 10, -4 }, { -5976, 10, -4 }, { -56, 10, -4 }, { 16405, 10, -4 }, { 18286, 10, -4 }, { 8666, 10, -4 }, { -17083, 10, -4 }, { -1729, 10, -4 }, { -1532, 10, -3 }, { -51, 10, -3 }, { -2462, 10, -4 }, { -3885, 10, -4 }, { -2668, 10, -4 }, { -4355, 10, -4 }, { 28388, 10, -4 }, { -27043, 10, -4 }, { -1372, 10, -4 }, { 789, 10, -4 }, { -1114, 10, -4 }, { -3011, 10, -4 }, { 23231, 10, -4 }, { 27673, 10, -4 }, { -34224, 10, -4 }, { -6899, 10, -4 }, { -6459, 10, -4 } }, z { { -948, 10, -4 }, { 653, 10, -4 }, { 1359, 10, -4 }, { 89, 10, -4 }, { 20197, 10, -4 }, { -4647, 10, -4 }, { 241, 10, -4 }, { -1096, 10, -4 }, { -327, 10, -4 }, { -1999, 10, -4 }, { -129, 10, -4 }, { 441, 10, -4 }, { 765, 10, -4 }, { -377, 10, -4 }, { 9629, 10, -4 }, { 141, 10, -4 }, { -14465, 10, -4 }, { 704, 10, -4 }, { 8778, 10, -4 }, { -15315, 10, -4 }, { -3694, 10, -4 }, { 1471, 10, -4 }, { -838, 10, -4 }, { 1936, 10, -3 }, { -23569, 10, -4 }, { 1111, 10, -4 }, { -25096, 10, -4 }, { 305, 10, -4 }, { -2566, 10, -4 }, { -333, 10, -4 }, { 17738, 10, -4 }, { -14034, 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 "0001F75D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 663312, 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 { 40633, 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 17704074018638296795", "11471102 20 18410008870877566468", "11796584 16 17168140139458242851", "12107183 9 17626118446618265883", "12236239 1 17775286092945981735", "12553582 1 18342458136426152214", "12596602 18 17418091074418848131", "12633257 1 16487258759438229385", "12670546 56 17561361803115208465", "13134695 92 18341608252376932813", "13140716 1 17980194507309113024", "13533116 47 18272930539818113907", "13544653 18 18407761421528122597", "13760787 5 18342737424895270100", "13862211 1 18410852123408714306", "13955234 65 18412259576001976016", "14386348 63 17967250918744899867", "14739800 52 16056018290591302816", "15196674 1 18411416176757007796", "15375462 189 18131913771356827280", "15788980 27 18412542098344071047", "15961568 22 16009317629529233580", "17357779 13 18261098665190344053", "17844677 252 18409451362452673533", "1813 80 18272101465148629396", "18186145 218 17530963553417685728", "18785283 64 17679873887754403429", "193927 3 18336553698961331078", "200 152 18343295959928253093", "20028762 73 18202558454420573598", "20281475 54 18201994443366519182", "20645477 70 18408597054992703886", "21033648 29 18114728413378845741", "21065198 48 18060144236485645689", "21065201 7 16660355961462297538", "21267235 1 18413111632846587878", "21641784 216 18115324301647925196", "221490 88 18336828581358154892", "23175994 123 18187085061805338197", "23402539 116 18342172220163314919", "23557571 272 17240472602807944428", "23559900 14 17385724682012814362", "239999 70 17822010934837756994", "26918003 58 18114178639978529826", "2871803 45 18187643570604079386", "312423 11 18339372859728234084", "345986 75 17987794103782952658", "34797466 226 16805331010591472647", "46194498 28 17604425322931540637", "465052 167 18343304777169571223", "474 4 17771333459913123720", "5104073 3 18268423534983135912", "5281201 14 17967812734642436740", "5283173 99 18042956589279916357", "573450 72 16917066668219865647", "7064713 232 16917064434441577462", "77492 1 17632297921368368605" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39695, 10, -2 }, { 1134, 10, -2 }, { 202, 10, -2 }, { 108, 10, -2 }, { 378, 10, -2 }, { 5, 10, -1 }, { -1, 10, -1 }, { -438, 10, -2 }, { -55, 10, -2 }, { -292, 10, -2 }, { -6, 10, -2 }, { 179, 10, -2 }, { -15, 10, -2 }, { 17, 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 { 886134, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2087, 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, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.87", "10 0.09", "11 0.09", "12 -0.18", "13 0.08", "14 -0.15", "15 -0.15", "16 0.08", "17 -0.15", "18 -0.15", "19 0.08", "2 -0.53", "20 -0.15", "21 0.08", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.45", "29 0.45", "3 -0.53", "30 0.45", "31 0.45", "32 0.45", "4 -0.53", "5 -0.53", "6 -0.53", "7 0.03", "8 0.85", "9 0.92" } }, { 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 { 1, 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 { "8", "1 2 donor", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 donor", "6 1 7 8 9 11 12 rings", "6 10 15 17 19 20 21 rings", "6 7 9 13 14 16 18 rings" } } }, count { heavy-atom 21, 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 524 } } }