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Isobergapten
  Mrv2104 06072104202D

16 18  0  0  0  0            999 V2000
    1.6283    3.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1937    2.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045   -0.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547   -0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491    1.1137    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
  3  4  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  3 16  1  0  0  0  0
 10 16  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 — 24 of approximately 24 results

PHUB000253 Score: 1.0	Isobergapten precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000237 Score: 0.952	Bergapten precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000259 Score: 0.885	Bergaptol precursor	C₁₁H₆O₄ Mono mass: 202.026608673
PHUB000221 Score: 0.835	Coumestrol precursor	C₁₅H₈O₅ Mono mass: 268.037173358
PHUB000243 Score: 0.835	Pimpinellin precursor	C₁₃H₁₀O₅ Mono mass: 246.052823422
PHUB000257 Score: 0.832	Herniarin precursor	C₁₀H₈O₃ Mono mass: 176.047344118
PHUB000241 Score: 0.818	Isopimpinellin precursor	C₁₃H₁₀O₅ Mono mass: 246.052823422
PHUB000249 Score: 0.795	Sphondin precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000234 Score: 0.772	Angelicin precursor	C₁₁H₆O₃ Mono mass: 186.031694053
PHUB000251 Score: 0.771	Xanthotoxin precursor	C₁₂H₈O₄ Mono mass: 216.042258738
PHUB000252 Score: 0.768	Xanthotoxol precursor	C₁₁H₆O₄ Mono mass: 202.026608673
PHUB000245 Score: 0.757	Scoparone precursor	C₁₁H₁₀O₄ Mono mass: 206.057908802
PHUB000244 Score: 0.752	Psoralen precursor	C₁₁H₆O₃ Mono mass: 186.031694053
PHUB000250 Score: 0.752	Umbelliferone precursor metabolite	C₉H₆O₃ Mono mass: 162.031694053
PHUB001647 Score: 0.752	Isourolithin A 174023-48-4 metabolite	C₁₃H₈O₄ Mono mass: 228.042258738
PHUB001394 Score: 0.75	Urolithin B 1139-83-9 metabolite	C₁₃H₈O₃ Mono mass: 212.047344118
PHUB000246 Score: 0.736	Scopoletin precursor	C₁₀H₈O₄ Mono mass: 192.042258738
PHUB001649 Score: 0.714	Isourolithin B metabolite	C₁₃H₈O₃ Mono mass: 212.047344118
PHUB000236 Score: 0.712	Bergamottin precursor	C₂₁H₂₂O₄ Mono mass: 338.151809188
PHUB001943 Score: 0.712	3,10-Dihydroxyurolithin metabolite	C₁₃H₈O₄ Mono mass: 228.042258738
PHUB001391 Score: 0.709	Urolithin A 1143-70-0 metabolite	C₁₃H₈O₄ Mono mass: 228.042258738
PHUB001935 Score: 0.708	isourolithin C metabolite	C₁₃H₈O₅ Mono mass: 244.037173358
PHUB001396 Score: 0.705	Urolithin C 165393-06-6 metabolite	C₁₃H₈O₅ Mono mass: 244.037173358
PHUB000239 Score: 0.704	Esculetin precursor	C₉H₆O₄ Mono mass: 178.026608673