toluene
    15
   3.3850000   0.4620000  -0.1090000   2.3180000   1.0590000   0.5630000
   4.4350000  -0.1040000   0.6140000   2.3010000   1.0900000   1.9570000
   4.4180000  -0.0730000   2.0080000   3.3510000   0.5230000   2.6800000
   3.3330000   0.5560000   4.1710000   3.3980000   0.4390000  -1.1950000
   1.5000000   1.5000000   0.0000000   5.2650000  -0.5680000   0.0910000
   1.4650000   1.5570000   2.4720000   5.2400000  -0.5170000   2.5630000
   4.2360000   1.0480000   4.5530000   2.4550000   1.0980000   4.5470000
   3.2840000  -0.4570000   4.5910000