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Mrv2104 10122208242D

26 26  0  0  1  0            999 V2000
    8.0497   -5.1969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7175   -4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -5.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3846   -5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -3.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135   -6.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821   -5.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669   -5.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1795   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7391   -4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3416   -4.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653   -4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -4.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -3.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -4.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   -6.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2997   -6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -7.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120   -7.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5840   -8.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8700   -8.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8709   -9.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551   -8.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  1  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  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 — 7 of approximately 7 results

PHUB002498 Score: 1.0	cis-isohumulone precursor	C₂₁H₃₀O₅ Mono mass: 362.209324066
PHUB002499 Score: 0.936	trans-isohumulone precursor	C₂₁H₃₂O₄ Mono mass: 348.23005951
PHUB001707 Score: 0.923	Tricyclodehydroisohumulone precursor	C₂₁H₂₈O₅ Mono mass: 360.193674002
PHUB002500 Score: 0.908	cis-humulinic acid precursor	C₁₅H₂₂O₄ Mono mass: 266.151809188
PHUB002501 Score: 0.908	trans-isohumulinic acid precursor	C₁₅H₂₂O₄ Mono mass: 266.151809188
PHUB002502 Score: 0.702	Hulupone 468-62-2 precursor	C₂₀H₂₈O₄ Mono mass: 332.198759382
PHUB001400 Score: 0.701	Humulone 26472-41-3 precursor	C₂₁H₃₀O₅ Mono mass: 362.209324066