IMI Mol v1.0
9
(1.01055,0.0799351)  O 3 OD1   (-0.0764754,-0.225503)
(-1.01055,-0.810724)  H 3 1HB   (-0.00844045,-0.190074)
(0.182701,0.0913451)  C 2 CG   (0.0417225,0.127003)
(0.0399686,-1.41021)  R 2 R4   (0.0934742,0.0818832)
(-0.279755,-0.599484)  C 2 CB   (-0.181214,0.114246)
(-0.907783,0.776472)  H 4 1HD2   (-0.141532,-0.212389)
(-0.188406,0.782181)  N 3 ND2   (-0.193712,0.139762)
(0.0913522,1.41021)  H 4 2HD2   (-0.0360073,-0.22457)
(0.479588,-0.787894)  H 3 2HB   (-0.133855,0.126759)
8
+ 3 1   4 1.23
+ 8 7   3 1.0
+ 5 3   5 1.522
+ 4 5   5 1.538
+ 5 2   5 1.111
+ 9 5   5 1.111
+ 3 7   4 1.36
+ 7 6   3 1.0
12
- 1 3 7   1 7   5 120.0
+ 1 3 5   1 3   5 121.0
- 8 7 6   2 8   5 120.0
+ 8 7 3   2 7   3 120
+ 4 5 3   4 3   5 108.0
+ 2 5 4   5 4   5 110.1
- 2 5 3   5 3   5 120.0
- 9 5 2   6 5   5 120.0
+ 9 5 4   6 4   5 110.1
- 9 5 3   6 3   5 120.0
+ 7 3 5   7 3   5 116.5
+ 6 7 3   8 7   3 120
9
+ 1 3 5 7   - 2 11   5 180.0 0.030562
+ 6 7 3 8   - 12 4   3 120 0
- 8 7 3 5   + 4 11   4 60.0 0.00963859
- 9 5 4 2   - 9 6   5 120.0 0
+ 6 7 3 5   + 12 11   3 180 0.0869333
- 4 5 3 7   + 5 11   3 -20 0.0501189
+ 3 5 4 9   - 5 9   4 -120 0
+ 3 5 4 2   - 5 6   3 120 -0.0176327
+ 4 5 3 1   + 5 2   3 -20 0.0428904
0
4 4 5