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Capsorubin
  Mrv2104 06072104222D

44 45  0  0  1  0            999 V2000
  -12.3940    3.7141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8789    4.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -14.7125    4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.2914    5.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8435    6.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9324    6.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9943    7.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6972    8.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5042    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1452    9.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8481   10.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1030   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9100   11.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5510   11.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8060   12.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2539   13.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5089   14.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9568   14.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1499   14.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2118   15.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6597   16.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9147   16.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3626   17.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5557   17.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6176   18.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0655   18.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3205   19.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7685   20.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1275   19.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.8725   20.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2137   18.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0207   18.8078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.3562   18.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4332   19.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8811   20.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4267   20.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6344   20.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  6  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  6  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END

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(+)-Catechin
  Mrv1572001071604202D

21 23  0  0  1  0            999 V2000
    2.0414   -2.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -2.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6125   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -1.0214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559    0.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    0.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848   -1.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 14 20  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 10 11  1  0  0  0  0
  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
M  END

Results 1 — 2 of approximately 2 results

PHUB000347 Score: 1.0		Capsorubin 470-38-2 precursor	C₄₀H₅₆O₄ Mono mass: 600.417860283
PHUB000346 Score: 0.84		Capsanthin 465-42-9 precursor	C₄₀H₅₆O₃ Mono mass: 584.422945663