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Mrv2104 03072313422D

13 14  0  0  0  0            999 V2000
   -3.3705    1.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    1.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.0214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714    0.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8713    1.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162    2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994   -0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705    2.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
  3 12  2  0  0  0  0
  1 13  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 — 14 of approximately 14 results

PHUB000790 Score: 1.0	Theobromine 83-67-0 precursor metabolite	C₇H₈N₄O₂ Mono mass: 180.064725514
PHUB000789 Score: 0.969	Caffeine 58-08-2 precursor metabolite	C₈H₁₀N₄O₂ Mono mass: 194.080375578
PHUB002406 Score: 0.96	Paraxanthine 611-59-6 precursor metabolite	C₇H₈N₄O₂ Mono mass: 180.064725514
PHUB002403 Score: 0.953	3,7 dimethyluric acid 13087-49-5 metabolite	C₇H₈N₄O₃ Mono mass: 196.059640134
PHUB002535 Score: 0.935	3-methylxanthine 1076-22-8 metabolite	C₆H₆N₄O₂ Mono mass: 166.049075449
PHUB002336 Score: 0.925	1,3,7-Trimethyluric acid 5415-44-1 metabolite	C₈H₁₀N₄O₃ Mono mass: 210.075290198
PHUB002534 Score: 0.915	1,7-dimethyluricacid 33868-03-0 metabolite	C₇H₈N₄O₃ Mono mass: 196.059640134
PHUB000791 Score: 0.913	Theophylline 58-55-9 precursor metabolite	C₇H₈N₄O₂ Mono mass: 180.064725514
PHUB002536 Score: 0.911	7-methylxanthine 552-62-5 metabolite	C₆H₆N₄O₂ Mono mass: 166.049075449
PHUB002340 Score: 0.903	1-methylxanthine 6136-37-4 metabolite	C₆H₆N₄O₂ Mono mass: 166.049075449
PHUB002539 Score: 0.899	3-Methyluric acid 605-99-2 metabolite	C₆H₆N₄O₃ Mono mass: 182.043990069
PHUB002107 Score: 0.88	1,3-dimethyluric acid 944-73-0 metabolite	C₇H₈N₄O₃ Mono mass: 196.059640134
PHUB002538 Score: 0.876	7-methyluric acid metabolite	C₆H₆N₄O₃ Mono mass: 182.043990069
PHUB002533 Score: 0.869	1-methyluric acid 708-79-2 metabolite	C₆H₆N₄O₃ Mono mass: 182.043990069