CELL  7.127  15.136  13.949  90  97.35  90
S1        16           0.55300       0.40380       0.09890
N2         7           0.34120       0.38600       0.04080
C3         6           0.31880       0.29890       0.00190
C4         6           0.39270       0.22790       0.05460
C5         6           0.51930       0.16500       0.21540
C6         6           0.61040       0.17710       0.30780
C7         6           0.67890       0.25850       0.33840
C8         6           0.66010       0.33040       0.27640
C9         6           0.57130       0.31820       0.18380
C10        6           0.49640       0.23660       0.15150
O11        8           0.55130       0.48660       0.14770
O12        8           0.68830       0.38910       0.03370
C13        6           0.18190       0.42100       0.08780
C14        6           0.21540       0.28750      -0.09470
O15        8           0.17860       0.21270      -0.12800
N16        7           0.16410       0.36300      -0.14290
O17        8           0.37540       0.14510       0.02030
N1"        7           0.02910       0.45840      -0.25720
C2"        6           0.06950       0.37490      -0.23700
C3"        6           0.02490       0.30610      -0.30150
C4"        6          -0.06510       0.32720      -0.39210
C5"        6          -0.10930       0.41280      -0.41470
C6"        6          -0.05940       0.47620      -0.34560
H16        1           0.19700       0.41100      -0.11600
H17        1           0.31200       0.15200      -0.03200
RGNR  14