summaryrefslogtreecommitdiff
path: root/sim/src/tests/rigid_organics/C3H6.mol
blob: dbf051a339ddb37df0e70442aa8bda157b8f0767 (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
Empty+H, M=1
  MacMolPlt                         -117.06906

  9  9  0  0  0  0  0  0  0  0  0 v2000
   -0.7738    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    1.2182   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    1.2182    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.6813    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2465    0.6813   -0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.1743   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -1.1743    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  END