File: propyne.mop

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mopac 23.1.2-1
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  • in suites: forky, sid, trixie
  • size: 115,604 kB
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file content (14 lines) | stat: -rw-r--r-- 612 bytes parent folder | download | duplicates (3) 
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*
*    45.985
*
 PM7
Propyne
 D=0.78 HR=C&P1970 I=10.37 H=44.39,0.21 IR=TBBB1970 DR=NLM1967
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.21024341 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.02646841 +1  179.9970084 +1    0.0000000 +0     1     2     0
  C     1.42989857 +1  179.9981066 +1  124.6612136 +1     2     1     3
  H     1.10568669 +1  111.8039418 +1  148.9605594 +1     4     2     1
  H     1.10569598 +1  111.8046561 +1  119.9986726 +1     4     2     5
  H     1.10566279 +1  111.8012068 +1  119.9983929 +1     4     2     6