File: ch3chsr.mop

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mopac 22.0.6%2Bdfsg-1
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file content (14 lines) | stat: -rw-r--r-- 626 bytes parent folder | download | duplicates (3) 
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*
*    21.514
*
 NOINTER NOXYZ PM7
Thioacetaldehyde
 <> <><> <><><> <><><> <><><> <C-S><C-C-S> GR=WHSMC03
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.48317982 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.10328419 +1  111.3675261 +1    0.0000000 +0     2     1     0
  H     1.10320275 +1  111.3782701 +1  118.7557310 +1     2     1     3
  H     1.10217560 +1  114.1287035 +1 -120.5742781 +1     2     1     3
  H     1.09948401 +1  113.8250571 +1  -59.4552705 +1     1     2     3
  S     1.61000000 +1  125.3000000 +1  120.5353964 +1     1     2     3