PC-Compounds ::= { { id { id cid 3878 }, 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 }, element { cl, cl, n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 13, 14, 14, 15 }, aid2 { 10, 13, 6, 9, 12, 16, 12, 20, 21, 16, 16, 22, 23, 9, 10, 11, 12, 13, 14, 17, 15, 15, 18, 19 }, order { single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, 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 }, conformers { { x { { -10017, 10, -4 }, { -41511, 10, -4 }, { 12737, 10, -4 }, { 28011, 10, -4 }, { 8518, 10, -4 }, { 26087, 10, -4 }, { 47019, 10, -4 }, { -722, 10, -3 }, { 7176, 10, -4 }, { -16123, 10, -4 }, { -12065, 10, -4 }, { 14719, 10, -4 }, { -29875, 10, -4 }, { -25814, 10, -4 }, { -34719, 10, -4 }, { 33076, 10, -4 }, { -5283, 10, -4 }, { -29587, 10, -4 }, { -45402, 10, -4 }, { 14591, 10, -4 }, { -1007, 10, -4 }, { 51228, 10, -4 }, { 52642, 10, -4 } }, y { { 22965, 10, -4 }, { 17166, 10, -4 }, { -193, 10, -4 }, { -38, 10, -3 }, { -4162, 10, -4 }, { 1627, 10, -4 }, { 3371, 10, -4 }, { -3938, 10, -4 }, { -2067, 10, -4 }, { 6751, 10, -4 }, { -16959, 10, -4 }, { -2158, 10, -4 }, { 4419, 10, -4 }, { -19291, 10, -4 }, { -8603, 10, -4 }, { 1451, 10, -4 }, { -25423, 10, -4 }, { -2943, 10, -3 }, { -10612, 10, -4 }, { -4197, 10, -4 }, { -995, 10, -4 }, { 4782, 10, -4 }, { 3309, 10, -4 } }, z { { -1127, 10, -4 }, { -594, 10, -4 }, { 133, 10, -2 }, { -9795, 10, -4 }, { -22701, 10, -4 }, { 14011, 10, -4 }, { 3458, 10, -4 }, { 142, 10, -3 }, { 1234, 10, -4 }, { 405, 10, -4 }, { 2661, 10, -4 }, { -10158, 10, -4 }, { 632, 10, -4 }, { 2888, 10, -4 }, { 1875, 10, -4 }, { 249, 10, -3 }, { 3467, 10, -4 }, { 3855, 10, -4 }, { 2068, 10, -4 }, { -30806, 10, -4 }, { -24011, 10, -4 }, { 12537, 10, -4 }, { -494, 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 "00000F2600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 592673, 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 { 30446, 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 18410578362076832981", "12119455 92 17418086611863197630", "12236239 1 17530682125701426739", "124424 183 17988922249910282586", "12500047 106 18411976957799358915", "13214271 11 18272929444743832717", "13538477 17 17967816050372837571", "13581323 91 18333730234214821202", "14115302 16 17386850697942004195", "15219456 202 17917999355829537686", "15375358 24 18131914836545529349", "15775835 57 18113618950137550633", "16945 1 18409451375648519169", "17846911 113 18337951199651695889", "18175812 5 17988922314033975080", "18186145 218 18059308551829635555", "19049666 15 17844823485478084671", "200 152 15864064412295054819", "20201158 50 17632864104931068791", "20279233 1 17917715703441577455", "20344682 1 17846778515957669485", "20510252 161 18341334405530801673", "20645477 56 18410578366493074177", "20645477 70 16773522057632256334", "22112679 90 17822582684641162837", "22802520 49 17985850141407767623", "232386 152 18188212125336977543", "23402539 116 18341041965106795893", "23557571 272 18343028812619569957", "23559900 14 18341899546175993678", "2748010 2 18266734869653652969", "350125 39 17688315581998152249", "474 4 16734966767988122788", "7364860 26 18124876750715428995", "77492 1 17458345259983957363", "81228 2 18268733639790153193" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 30811, 10, -2 }, { 691, 10, -2 }, { 176, 10, -2 }, { 119, 10, -2 }, { 266, 10, -2 }, { 27, 10, -2 }, { -44, 10, -2 }, { 133, 10, -2 }, { 84, 10, -2 }, { -217, 10, -2 }, { 8, 10, -2 }, { 94, 10, -2 }, { -9, 10, -2 }, { 23, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 65001, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1727, 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 { "22", "1 -0.18", "10 0.18", "11 -0.15", "12 0.41", "13 0.18", "14 -0.15", "15 -0.15", "16 0.72", "17 0.15", "18 0.15", "19 0.15", "2 -0.18", "20 0.4", "21 0.4", "22 0.4", "23 0.4", "3 -0.31", "4 -0.62", "5 -0.9", "6 -0.31", "7 -0.9", "9 0.31" } }, { 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 { 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 { "6", "1 5 cation", "1 5 donor", "1 7 donor", "4 4 6 7 16 cation", "6 3 4 6 9 12 16 rings", "6 8 10 11 13 14 15 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 9 } } }