C,1,40.7,s,
N,2,,,
C,3,57.1,s,
C,4,31.9,s,
C,5,134.2,s,
C,6,110.47,s,
C,7,147.78,s,
C,8,150.0,s,
C,9,109.55,s,
C,10,133.83,s,
C,11,186.48,s,
O,12,,,
C,13,186.48,s,
O,14,,,
C,15,133.83,s,
C,16,127.28,s,
C,17,107.7,s,
C,18,145.4,s,
C,19,142.8,s,
C,20,125.49,s,
C,21,49.5,s,
O,22,,,
C,23,101.1,s,
O,24,,,
O,25,,,
C,26,101.24,s,
O,27,,,
H,28,2.4,s,
H,29,2.4,s,
H,30,2.4,s,
H,31,3.34,ddd,"12.4,8.4,0.2"
H,32,3.34,ddd,"12.4,11.0,1.7"
H,33,2.91,ddd,"15.4,11.0,0.2"
H,34,2.91,ddd,"15.4,8.4,1.7"
H,35,6.68,d,0.5
H,36,7.09,d,0.5
H,37,7.78,d,7.3
H,38,6.7,d,7.3
H,39,4.25,s,
H,40,4.25,s,
H,41,5.88,s,
H,42,5.88,s,
H,43,6.12,s,
H,44,6.12,s,
