rep739sys019g10pt100ab

rep739sys019g10pt100ab 430 rep739sys019g10pt100ab

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#	Species	Formula
420	rep739sys018g20pt100ab	C9H9NS
421	rep739sys019g01pt100ab	C3H8OS
422	rep739sys019g02pt100ab	C4H6OS
423	rep739sys019g03pt100ab	C4H10OS
424	rep739sys019g04pt100ab	C5H8OS
425	rep739sys019g05pt100ab	CH6OS
426	rep739sys019g06pt100ab	C2H8OS
427	rep739sys019g07pt100ab	C6H12OS
428	rep739sys019g08pt100ab	C7H10OS
429	rep739sys019g09pt100ab	C4H10OS
430	rep739sys019g10pt100ab	C7H10OS
431	rep739sys019g11pt100ab	C8H8OS
432	rep739sys019g12pt100ab	C5H8OS
433	rep739sys019g13pt100ab	H4OS
434	rep739sys019g14pt100ab	CH6OS
435	rep739sys019g15pt100ab	C3H8OS
436	rep739sys019g16pt100ab	C4H6OS
437	rep739sys020g01pt100ab	C2H7PS
438	rep739sys020g02pt100ab	C3H9PS
439	rep739sys020g03pt100ab	H5PS
440	rep739sys020g04pt100ab	CH7PS

  
    CHARGE=0
rep739sys019g10pt100ab
H=2.066+rep739sys019g10pt100a+rep739sys019g10pt100b HR=NCIA HWT=10
  C     2.71040067 +0  -1.25299136 +0   1.25435362 +0
  C     3.06940067 +1  -2.47199136 +0   1.75335362 +0
  C     2.00440067 +0  -3.41299136 +1   1.71335362 +0
  C     0.86040067 +0  -2.88899136 +0   1.18535362 +0
  H    -0.08959933 +0  -3.37399136 +0   1.03735362 +0
  H     2.08540067 +0  -4.43199136 +0   2.06135362 +0
  H     3.31340067 +0  -0.36599136 +0   1.16535362 +0
  H     4.05540067 +0  -2.69099136 +0   2.13535362 +0
  S     1.07340067 +0  -1.24499136 +0   0.73335362 +0
  C    -1.33358221 +0   1.54676477 +0  -0.91111117 +0
  O    -0.61281875 +0   0.71078217 +0  -0.41868136 +0
  C    -1.51192085 +0   1.65964221 +0  -2.41151879 +0
  C    -2.10429416 +0   2.53524738 +0  -0.06206982 +0
  H    -1.17996532 +0   2.64263439 +0  -2.75378902 +0
  H    -1.85051782 +0   3.55876861 +0  -0.34506603 +0
  H    -2.56738808 +0   1.57286681 +0  -2.67697492 +0
  H    -0.94038352 +0   0.88656314 +0  -2.91513752 +0
  H    -1.87934871 +0   2.37969635 +0   0.98989853 +0
  H    -3.17672305 +0   2.41777083 +0  -0.22845657 +0