44
Lattice="13.1174308718 0.0 0.0 0.0 6.805560997300001 0.0 0.0 0.0 4.6444729056" Properties=species:S:1:pos:R:3 pbc="F F F"
C        4.06526324       3.79751414       2.18733546
C        3.29004783       2.66312297       2.33635574
C        1.90921478       2.60737964       1.84233195
C        1.30071756       3.67721727       1.26577104
C        2.05613958       4.87177143       1.14520111
N        1.72396517       6.03620944       0.63601456
O        2.84850122       6.80556100       0.76580669
N        3.88755167       6.12948419       1.35435538
C        3.40938164       4.93184352       1.60405363
O        1.24134212       1.42009228       1.90893911
C        0.71358560       1.04823082       3.18970661
H       -0.00000000       1.79929519       3.54070001
H        1.50854727       0.91658887       3.92462182
H        0.19944579       0.10201200       3.03758811
O        3.68260475       1.49837530       2.89149255
C        4.66268691       1.46609065       3.93875993
H        4.50105545       2.28233708       4.64447291
H        5.67353823       1.51385824       3.53899610
H        4.51446100       0.51080900       4.43802966
C        9.98681599       3.26671737       2.20273126
C        9.96933013       4.35160672       3.10665126
C        8.80875379       4.94741731       3.55619278
C        7.61835664       4.42498734       3.06576746
C        7.63136312       3.33985763       2.15560335
C        8.79412795       2.72233550       1.70080622
O        6.34260845       3.01743088       1.79262184
C        5.49414445       3.88511311       2.46941648
C        6.22988295       4.73276606       3.22555142
F        5.74226953       5.68233867       4.02150540
F        8.82839757       5.97796242       4.41704903
O       11.23737321       4.70231538       3.45413157
C       12.06435010       3.84148260       2.76789998
C       11.38857556       2.95611256       2.00151243
C       11.98009686       1.89203530       1.13341989
H       11.64897948       0.89895482       1.44321020
H       11.67856329       2.01891148       0.09234552
H       13.06956012       1.91941652       1.18188876
O        8.88654016       1.71330151       0.79305479
C        7.80907970       0.77935208       0.66044166
H        7.55162898       0.34179209       1.62856434
H        8.18252085       0.00000000       0.00000000
H        6.92647229       1.24273677       0.22187494
H        0.28541137       3.60387049       0.90300729
H       13.11743087       3.99264529       2.93393781