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Mrv2104 08242108392D

45 49  0  0  1  0            999 V2000
    9.1663   -6.5134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5956   -7.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9093   -6.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9858   -7.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7977   -7.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -8.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6450   -7.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4628   -4.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3900   -6.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9118   -5.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2653   -4.7458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9797   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6942   -4.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4087   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7504   -4.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332   -4.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8595   -3.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269   -4.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2616   -4.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6241   -4.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839   -4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4087   -5.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1231   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8376   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5521   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2665   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9810   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6955   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4100   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1244   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5534   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2678   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9823   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6968   -4.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4113   -5.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1257   -4.7458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  3  1  0  0  0  0
  9 10  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  1  0  0  0
  7 16  1  6  0  0  0
  1 17  1  1  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 23  1  6  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  1  0  0  0
 11 27  1  6  0  0  0
 27 28  1  6  0  0  0
 25 28  1  0  0  0  0
 28 19  1  0  0  0  0
 26 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  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 — 4 of approximately 4 results

PHUB002049 Score: 1.0	Caffarolide D precursor	C₃₆H₅₈O₇ Mono mass: 602.418254208
PHUB002050 Score: 0.993	Caffarolide E precursor	C₃₆H₅₈O₇ Mono mass: 602.418254208
PHUB002046 Score: 0.965	Caffarolide A precursor	C₃₅H₅₆O₆ Mono mass: 572.407689523
PHUB002047 Score: 0.965	Caffarolide B precursor	C₃₆H₅₈O₆ Mono mass: 586.423339588
PHUB002048 Score: 0.965	Caffarolide C precursor	C₃₆H₅₈O₆ Mono mass: 586.423339588