IMI Mol v1.0
12
(-0.767112,-1.0396)  H 3 1HB   (-0.0483636,-0.217284)
(0.126342,0.0119628)  C 2 CG   (0.0946163,0.111819)
(0.0373159,-1.73943)  R 2 R4   (0.0524627,0.115962)
(-0.220729,-0.812327)  C 2 CB   (-0.213193,0.0941045)
(-0.558556,-0.185517)  H 3 1HG   (-0.176601,-0.242452)
(0.712637,-0.115997)  H 3 2HG   (-0.114009,-0.222703)
(0.209078,1.17758)  N 3 NE2   (0.0677368,0.109223)
(0.896217,1.15002)  H 4 1HE2   (-0.155556,-0.222326)
(-0.896217,0.738084)  O 3 OE1   (-0.106295,-0.214387)
(-0.159471,0.624916)  C 2 CD   (-0.162229,0.130705)
(-0.048196,1.73943)  H 4 2HE2   (0.108049,-0.0860367)
(0.504083,-0.989947)  H 3 2HB   (-0.0944956,0.147139)
11
+ 4 2   4 1.53
+ 3 4   5 1.538
+ 4 1   5 1.111
+ 12 4   5 1.111
+ 6 2   5 1.111
+ 2 5   5 1.111
+ 2 10   5 1.522
+ 10 9   4 1.23
+ 10 7   4 1.36
+ 7 8   3 1.0
+ 11 7   3 1.0
18
+ 3 4 2   2 1   5 113.5
+ 1 4 3   3 2   5 110.1
- 1 4 2   3 1   5 120.0
- 12 4 1   4 3   5 120.0
+ 12 4 3   4 2   5 110.1
- 12 4 2   4 1   5 120.0
+ 6 2 4   5 1   5 110.1
- 5 2 6   6 5   5 120.0
+ 5 2 4   6 1   5 110.1
- 10 2 5   7 6   5 120.0
- 10 2 6   7 5   5 120.0
+ 10 2 4   7 1   3 108
+ 9 10 2   8 7   5 121.0
- 7 10 9   9 8   5 120.0
+ 7 10 2   9 7   5 116.5
+ 8 7 10   10 9   5 120.0
- 11 7 8   11 10   5 120.0
+ 11 7 10   11 9   5 120.0
15
+ 2 4 3 1   - 1 2   3 120 -0.0088279
- 12 4 3 1   - 5 2   5 120.0 -0.0540281
+ 2 4 3 12   - 1 5   4 -120 0.000642358
- 6 2 4 3   + 7 1   4 60.0 -0.0105966
- 5 2 4 6   - 9 7   5 120.0 0.00863675
- 5 2 4 3   + 9 1   4 60.0 0
+ 10 2 4 5   - 12 9   3 120 -0.000812317
+ 10 2 4 6   - 12 7   4 -120 0
+ 10 2 4 3   + 12 1   3 180 -0.0530767
+ 9 10 2 4   + 13 12   3 -25 0.0243106
+ 9 10 2 7   - 13 15   3 180 -0.00297875
- 7 10 2 4   + 15 12   3 -25 -0.0818255
+ 8 7 10 2   + 16 15   3 180 0.00307882
+ 8 7 10 11   - 16 18   3 180 0
- 11 7 10 2   + 18 15   4 60.0 0.0143795
0
3 -1 -1