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Mrv2104 06072104192D

34 38  0  0  1  0            999 V2000
    8.5993  -19.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1861  -18.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9002  -18.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150  -18.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3291  -18.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3283  -17.7289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6134  -17.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8994  -17.7304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1845  -17.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4704  -17.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4712  -18.5568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7572  -18.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8986  -16.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126  -16.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8978  -16.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3267  -16.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0415  -16.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0424  -17.3157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7572  -17.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713  -17.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4705  -16.4893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7556  -16.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7548  -15.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4689  -14.8393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1837  -15.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1845  -16.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0557  -14.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8807  -14.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4675  -13.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7057  -14.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1854  -16.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6702  -16.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0432  -18.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7743  -19.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  1  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 24 28  1  1  0  0  0
 25 26  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  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 — 17 of approximately 17 results

PHUB000170 Score: 1.0	Glycyrrhetinic acid precursor metabolite	C₃₀H₄₆O₄ Mono mass: 470.339609961
PHUB000930 Score: 0.877	Nootkatone-13,14-diol metabolite	C₁₅H₂₄O₃ Mono mass: 252.172544633
PHUB000974 Score: 0.817	Dihydrocarvonic acid metabolite	C₁₀H₁₄O₃ Mono mass: 182.094294311
PHUB000190 Score: 0.798	Ursolic acid precursor	C₃₀H₄₈O₃ Mono mass: 456.360345406
PHUB000181 Score: 0.786	Oleanolic acid precursor metabolite	C₃₀H₄₈O₃ Mono mass: 456.360345406
PHUB000191 Score: 0.779	Ursolic acid (2-alpha-hydroxy-) precursor	C₃₀H₄₈O₄ Mono mass: 472.355260026
PHUB000183 Score: 0.774	Oleanonic acid precursor	C₃₀H₄₆O₃ Mono mass: 454.344695341
PHUB000175 Score: 0.767	Maslinic acid precursor metabolite	C₃₀H₄₈O₄ Mono mass: 472.355260026
PHUB000196 Score: 0.761	Zizyberenalic acid precursor	C₃₀H₄₄O₃ Mono mass: 452.329045277
PHUB000009 Score: 0.755	Ineketone precursor	C₂₀H₃₀O₃ Mono mass: 318.219494826
PHUB000975 Score: 0.739	Uroterpenolone metabolite	C₁₀H₁₆O₃ Mono mass: 184.109944375
PHUB000950 Score: 0.731	Glycyrrhetinic acid 3-O-sulfate metabolite	C₃₀H₄₆O₇S Mono mass: 550.296424995
PHUB000156 Score: 0.731	Alphitolic acid precursor	C₃₀H₄₆O₄ Mono mass: 470.339609961
PHUB000141 Score: 0.725	Nootkatone precursor	C₁₅H₂₂O Mono mass: 218.167065328
PHUB000973 Score: 0.722	Carvonic acid metabolite	C₁₀H₁₂O₃ Mono mass: 180.078644246
PHUB000178 Score: 0.705	Medicagenic acid precursor	C₃₀H₄₆O₆ Mono mass: 502.329439201
PHUB001028 Score: 0.701	Myrtenic acid metabolite	C₁₀H₁₄O₂ Mono mass: 166.099379691