NP-MRD: Showing NP-Card for Leucomycin A6 (NP0021706)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 06:59:01 UTC

Updated at

2021-07-15 17:37:03 UTC

NP-MRD ID

NP0021706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Leucomycin A6

Provided By

NPAtlas

Description

Leucomycin A6 is found in Streptomyces and Streptomyces kitasatoensis. Based on a literature review very few articles have been published on 6-[(6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

121123  0  0  0  0            999 V2000
   11.0472    0.6419   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3521    1.7494    0.7476 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1740    2.2753    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714    3.1257   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    1.8740    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    2.4021   -0.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    1.3233   -1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2200    0.5175   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.4590   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    1.1096    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1783    0.5272    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -0.1575    1.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5670    0.4998    1.9664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575    1.6164    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.5075    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.9517    1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9607   -1.7455    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4133    0.6391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0488   -1.2748    1.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -1.1709    3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.1519    3.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.1475    1.9594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2690   -0.7045    2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -0.4335    3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -1.0104    4.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.3327    4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.6781    0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0564    1.9149    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    2.3869    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    2.5732    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    2.8614   -1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1559    4.3734   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210    2.3931   -2.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9774    1.2958   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2184    0.1495   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328   -0.2692   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.5288   -4.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -0.4261   -3.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3918    0.0375   -4.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -1.8108   -2.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1714   -2.5741   -2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.5626   -1.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5917   -2.2862   -0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2744   -3.5660   -0.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5835   -3.5548    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -4.5345    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.7939    0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8650   -3.1496    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.5898    1.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5499   -2.2194    0.2933 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.7503   -2.3314    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -3.4781   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    2.5784    0.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7924    3.1371    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0671    3.0416    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    4.5141    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313   -0.3523    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335    0.7205    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893    0.6814   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897    2.6012    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1135    1.4275    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    3.1230   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    1.7652   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.4380   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    0.3368   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    1.1701   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.9103    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.0661    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.9406    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.5849    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.7862    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.5016    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.0519    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.4109    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -2.2167    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -3.1399    3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -2.2607    4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -2.0310    4.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.5568    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -1.6645    3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8621   -0.1236    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.5337    4.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.1307   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.0420    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    2.4407   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.6628   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    4.7533   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594    4.7921   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    3.2183   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441    2.1392   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207    1.5152   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187   -0.5435   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490   -0.4213   -4.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -0.8426   -5.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    0.1767   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.8138   -3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -2.2576   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -3.6930   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -2.4956   -3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -2.2887   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.4556   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.4725   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.6822   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -4.2366    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -4.2661   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -2.6342    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.5401   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -3.4422    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.1476    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -3.1127    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.3969    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -2.7516    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -4.2670    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -3.4350   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -3.8718   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    3.0533    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.8411   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    2.0957    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    3.8764    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    3.1206    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    4.7214   -0.5478 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  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 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 10 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  6  0  0  0
 54  6  1  0  0  0  0
 49 12  1  0  0  0  0
 43 18  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  6 62  1  6  0  0  0
  7 63  1  6  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
 10 67  1  1  0  0  0
 12 68  1  1  0  0  0
 13 69  1  1  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 14 72  1  0  0  0  0
 16 73  1  6  0  0  0
 18 74  1  6  0  0  0
 19 75  1  1  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  1  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 31 85  1  6  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  1  0  0  0
 39 96  1  0  0  0  0
 40 97  1  6  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  6  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
 47107  1  6  0  0  0
 48108  1  0  0  0  0
 49109  1  1  0  0  0
 51110  1  0  0  0  0
 51111  1  0  0  0  0
 51112  1  0  0  0  0
 52113  1  0  0  0  0
 52114  1  0  0  0  0
 52115  1  0  0  0  0
 53116  1  0  0  0  0
 53117  1  0  0  0  0
 55118  1  0  0  0  0
 55119  1  0  0  0  0
 55120  1  0  0  0  0
 56121  1  0  0  0  0
M  END

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   11.0472    0.6419   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3521    1.7494    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    2.2753    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714    3.1257   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    1.8740    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    2.4021   -0.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    1.3233   -1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2200    0.5175   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.4590   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    1.1096    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1783    0.5272    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -0.1575    1.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5670    0.4998    1.9664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575    1.6164    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.5075    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.9517    1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9607   -1.7455    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4133    0.6391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0488   -1.2748    1.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -1.1709    3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.1519    3.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.1475    1.9594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2690   -0.7045    2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -0.4335    3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -1.0104    4.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.3327    4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.6781    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    1.9149    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    2.3869    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    2.5732    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    2.8614   -1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1559    4.3734   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210    2.3931   -2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774    1.2958   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2184    0.1495   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328   -0.2692   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.5288   -4.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -0.4261   -3.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3918    0.0375   -4.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -1.8108   -2.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1714   -2.5741   -2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.5626   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -2.2862   -0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2744   -3.5660   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -3.5548    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -4.5345    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.7939    0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8650   -3.1496    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.5898    1.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5499   -2.2194    0.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.3314    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -3.4781   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    2.5784    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    3.1371    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0671    3.0416    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    4.5141    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313   -0.3523    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335    0.7205    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893    0.6814   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897    2.6012    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1135    1.4275    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    3.1230   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    1.7652   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.4380   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    0.3368   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    1.1701   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.9103    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.0661    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.9406    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.5849    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.7862    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.5016    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.0519    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.4109    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -2.2167    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -3.1399    3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -2.2607    4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -2.0310    4.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.5568    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -1.6645    3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8621   -0.1236    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.5337    4.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.1307   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.0420    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    2.4407   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.6628   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    4.7533   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594    4.7921   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    3.2183   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441    2.1392   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207    1.5152   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187   -0.5435   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490   -0.4213   -4.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -0.8426   -5.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    0.1767   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.8138   -3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -2.2576   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -3.6930   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -2.4956   -3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -2.2887   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.4556   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.4725   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.6822   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -4.2366    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -4.2661   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -2.6342    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.5401   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -3.4422    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.1476    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -3.1127    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.3969    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -2.7516    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -4.2670    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -3.4350   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -3.8718   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    3.0533    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.8411   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    2.0957    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    3.8764    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    3.1206    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    4.7214   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 16 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 10 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  6
 54  6  1  0
 49 12  1  0
 43 18  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  6 62  1  6
  7 63  1  6
  8 64  1  0
  8 65  1  0
  8 66  1  0
 10 67  1  1
 12 68  1  1
 13 69  1  1
 14 70  1  0
 14 71  1  0
 14 72  1  0
 16 73  1  6
 18 74  1  6
 19 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  1
 25 80  1  0
 25 81  1  0
 25 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  1
 39 96  1  0
 40 97  1  6
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  6
 44104  1  0
 44105  1  0
 45106  1  0
 47107  1  6
 48108  1  0
 49109  1  1
 51110  1  0
 51111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 52115  1  0
 53116  1  0
 53117  1  0
 55118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
M  END


  Mrv1652307042108013D          

121123  0  0  0  0            999 V2000
   11.0472    0.6419   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3521    1.7494    0.7476 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1740    2.2753    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714    3.1257   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    1.8740    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    2.4021   -0.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    1.3233   -1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2200    0.5175   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.4590   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    1.1096    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1783    0.5272    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -0.1575    1.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5670    0.4998    1.9664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575    1.6164    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.5075    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.9517    1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9607   -1.7455    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4133    0.6391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0488   -1.2748    1.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -1.1709    3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.1519    3.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.1475    1.9594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2690   -0.7045    2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -0.4335    3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -1.0104    4.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.3327    4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.6781    0.7668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0564    1.9149    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    2.3869    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    2.5732    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    2.8614   -1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1559    4.3734   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210    2.3931   -2.3404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9774    1.2958   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2184    0.1495   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328   -0.2692   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.5288   -4.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -0.4261   -3.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3918    0.0375   -4.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -1.8108   -2.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1714   -2.5741   -2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.5626   -1.7876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5917   -2.2862   -0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2744   -3.5660   -0.2617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5835   -3.5548    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -4.5345    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.7939    0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8650   -3.1496    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.5898    1.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5499   -2.2194    0.2933 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.7503   -2.3314    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -3.4781   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    2.5784    0.0999 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7924    3.1371    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0671    3.0416    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    4.5141    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313   -0.3523    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335    0.7205    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893    0.6814   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897    2.6012    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1135    1.4275    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    3.1230   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    1.7652   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.4380   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    0.3368   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    1.1701   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.9103    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.0661    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.9406    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.5849    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.7862    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.5016    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.0519    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.4109    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -2.2167    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -3.1399    3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -2.2607    4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -2.0310    4.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.5568    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -1.6645    3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8621   -0.1236    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.5337    4.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.1307   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.0420    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    2.4407   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.6628   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    4.7533   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594    4.7921   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    3.2183   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441    2.1392   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207    1.5152   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187   -0.5435   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490   -0.4213   -4.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -0.8426   -5.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    0.1767   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.8138   -3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -2.2576   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -3.6930   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -2.4956   -3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -2.2887   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.4556   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.4725   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.6822   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -4.2366    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -4.2661   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -2.6342    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.5401   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -3.4422    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.1476    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -3.1127    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.3969    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -2.7516    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -4.2670    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -3.4350   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -3.8718   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    3.0533    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.8411   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    2.0957    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    3.8764    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    3.1206    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    4.7214   -0.5478 H   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  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 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 10 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  6  0  0  0
 54  6  1  0  0  0  0
 49 12  1  0  0  0  0
 43 18  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  1 59  1  0  0  0  0
  2 60  1  0  0  0  0
  2 61  1  0  0  0  0
  6 62  1  6  0  0  0
  7 63  1  6  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  8 66  1  0  0  0  0
 10 67  1  1  0  0  0
 12 68  1  1  0  0  0
 13 69  1  1  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 14 72  1  0  0  0  0
 16 73  1  6  0  0  0
 18 74  1  6  0  0  0
 19 75  1  1  0  0  0
 21 76  1  0  0  0  0
 21 77  1  0  0  0  0
 21 78  1  0  0  0  0
 22 79  1  1  0  0  0
 25 80  1  0  0  0  0
 25 81  1  0  0  0  0
 25 82  1  0  0  0  0
 27 83  1  0  0  0  0
 27 84  1  0  0  0  0
 31 85  1  6  0  0  0
 32 86  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 91  1  0  0  0  0
 35 92  1  0  0  0  0
 36 93  1  0  0  0  0
 37 94  1  0  0  0  0
 38 95  1  1  0  0  0
 39 96  1  0  0  0  0
 40 97  1  6  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 42101  1  0  0  0  0
 42102  1  0  0  0  0
 43103  1  6  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
 47107  1  6  0  0  0
 48108  1  0  0  0  0
 49109  1  1  0  0  0
 51110  1  0  0  0  0
 51111  1  0  0  0  0
 51112  1  0  0  0  0
 52113  1  0  0  0  0
 52114  1  0  0  0  0
 52115  1  0  0  0  0
 53116  1  0  0  0  0
 53117  1  0  0  0  0
 55118  1  0  0  0  0
 55119  1  0  0  0  0
 55120  1  0  0  0  0
 56121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@]2([H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)O[C@]([H])(C([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])=O)O[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C2([H])[H])[C@]1([H])N(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H65NO15/c1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/b13-12-,16-14-/t22-,23-,24-,25-,27+,28+,29-,32-,33-,34-,35+,36+,37+,38+,39-,40+/m1/s1

> <INCHI_KEY>
ABTSKZKCMFRYNP-TXZMDZOJSA-N

> <FORMULA>
C40H65NO15

> <MOLECULAR_WEIGHT>
799.952

> <EXACT_MASS>
799.435420397

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.17425389971524

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,6R)-6-{[(2R,3R,4R,5R,6R)-6-{[(4R,5S,6S,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.484788363333335

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.820563182247614

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.709546840314708

> <JCHEM_PKA_STRONGEST_BASIC>
7.895228159320171

> <JCHEM_POLAR_SURFACE_AREA>
206.05

> <JCHEM_REFRACTIVITY>
201.88390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,6R)-6-{[(2R,3R,4R,5R,6R)-6-{[(4R,5S,6S,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   11.0472    0.6419   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3521    1.7494    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    2.2753    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714    3.1257   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    1.8740    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    2.4021   -0.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    1.3233   -1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2200    0.5175   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.4590   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    1.1096    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1783    0.5272    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -0.1575    1.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5670    0.4998    1.9664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575    1.6164    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.5075    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.9517    1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9607   -1.7455    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4133    0.6391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0488   -1.2748    1.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -1.1709    3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.1519    3.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.1475    1.9594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2690   -0.7045    2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -0.4335    3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -1.0104    4.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.3327    4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.6781    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    1.9149    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    2.3869    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    2.5732    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    2.8614   -1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1559    4.3734   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210    2.3931   -2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774    1.2958   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2184    0.1495   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328   -0.2692   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.5288   -4.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -0.4261   -3.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3918    0.0375   -4.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -1.8108   -2.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1714   -2.5741   -2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.5626   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -2.2862   -0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2744   -3.5660   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -3.5548    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -4.5345    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.7939    0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8650   -3.1496    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.5898    1.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5499   -2.2194    0.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.3314    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -3.4781   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    2.5784    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    3.1371    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0671    3.0416    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    4.5141    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313   -0.3523    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335    0.7205    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893    0.6814   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897    2.6012    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1135    1.4275    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    3.1230   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    1.7652   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.4380   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    0.3368   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    1.1701   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.9103    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.0661    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.9406    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.5849    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.7862    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.5016    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.0519    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.4109    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -2.2167    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -3.1399    3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -2.2607    4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -2.0310    4.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.5568    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -1.6645    3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8621   -0.1236    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.5337    4.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.1307   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.0420    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    2.4407   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.6628   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    4.7533   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594    4.7921   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    3.2183   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441    2.1392   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207    1.5152   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187   -0.5435   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490   -0.4213   -4.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -0.8426   -5.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    0.1767   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.8138   -3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -2.2576   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -3.6930   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -2.4956   -3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -2.2887   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.4556   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.4725   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.6822   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -4.2366    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -4.2661   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -2.6342    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.5401   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -3.4422    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.1476    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -3.1127    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.3969    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -2.7516    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -4.2670    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -3.4350   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -3.8718   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    3.0533    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.8411   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    2.0957    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    3.8764    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    3.1206    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    4.7214   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 16 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 10 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  6
 54  6  1  0
 49 12  1  0
 43 18  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  6 62  1  6
  7 63  1  6
  8 64  1  0
  8 65  1  0
  8 66  1  0
 10 67  1  1
 12 68  1  1
 13 69  1  1
 14 70  1  0
 14 71  1  0
 14 72  1  0
 16 73  1  6
 18 74  1  6
 19 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  1
 25 80  1  0
 25 81  1  0
 25 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  1
 39 96  1  0
 40 97  1  6
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  6
 44104  1  0
 44105  1  0
 45106  1  0
 47107  1  6
 48108  1  0
 49109  1  1
 51110  1  0
 51111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 52115  1  0
 53116  1  0
 53117  1  0
 55118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      11.047   0.642  -0.023  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.352   1.749   0.748  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.174   2.275   0.017  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.371   3.126  -0.899  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.873   1.874   0.297  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.777   2.402  -0.428  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.107   1.323  -1.263  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.220   0.518  -1.915  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.364   0.459  -0.503  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.433   1.110   0.321  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.178   0.527   0.199  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.800  -0.158   1.348  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.567   0.500   1.966  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.058   1.616   1.117  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.664  -0.507   2.230  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.096  -0.952   1.024  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.961  -1.746   1.171  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.208  -1.413   0.639  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.049  -1.275   1.833  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.231  -1.171   3.023  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.420  -2.152   3.921  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.010  -0.148   1.959  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.269  -0.705   2.388  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.859  -0.434   3.589  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.168  -1.010   4.017  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.312   0.333   4.406  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.282   0.678   0.767  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.056   1.915   1.023  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.081   2.387   2.177  0.00  0.00           O+0
HETATM   30  O   UNK     0      -5.760   2.573   0.023  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.221   2.861  -1.270  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.156   4.373  -1.412  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.221   2.393  -2.340  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.977   1.296  -1.692  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.218   0.150  -2.290  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.833  -0.269  -3.605  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.628  -0.529  -4.064  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.421  -0.426  -3.262  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.392   0.038  -4.108  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.934  -1.811  -2.723  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.171  -2.574  -2.536  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.899  -1.563  -1.788  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.592  -2.286  -0.517  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.274  -3.566  -0.262  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.583  -3.555   0.387  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.124  -4.535   0.870  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.188  -1.794   0.352  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.865  -3.150   0.422  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.515  -1.590   1.014  0.00  0.00           C+0
HETATM   50  N   UNK     0       3.550  -2.219   0.293  0.00  0.00           N+0
HETATM   51  C   UNK     0       4.750  -2.331   1.081  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.253  -3.478  -0.305  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.402   2.578   0.100  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.792   3.137   0.430  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.067   3.042   1.907  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.724   4.514   0.099  0.00  0.00           O+0
HETATM   57  H   UNK     0      10.731  -0.352   0.389  0.00  0.00           H+0
HETATM   58  H   UNK     0      12.133   0.721   0.083  0.00  0.00           H+0
HETATM   59  H   UNK     0      10.789   0.681  -1.101  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.090   2.601   0.817  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.114   1.428   1.768  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.190   3.123  -1.168  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.525   1.765  -2.073  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.842  -0.438  -2.337  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.992   0.337  -1.132  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.700   1.170  -2.683  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.803   0.910   1.359  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.610  -0.066   2.080  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.823   0.941   2.963  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.497   2.585   1.436  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.051   1.786   1.207  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.360   1.502   0.034  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.031  -0.052   0.399  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.039  -0.411   0.184  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.608  -2.217   2.106  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.172  -3.140   3.441  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.420  -2.261   4.355  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.700  -2.031   4.754  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.737   0.557   2.793  0.00  0.00           H+0
HETATM   80  H   UNK     0      -7.550  -1.665   3.203  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.862  -0.124   4.076  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.130  -1.534   4.979  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.791   0.131  -0.055  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.309   1.042   0.343  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.230   2.441  -1.416  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.410   4.663  -2.445  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.191   4.753  -1.064  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.959   4.792  -0.750  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.976   3.218  -2.486  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.744   2.139  -3.282  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.321   1.515  -0.671  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.819  -0.544  -1.648  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.649  -0.421  -4.342  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.497  -0.843  -5.106  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.489   0.177  -2.350  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.975   0.814  -3.655  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.512  -2.258  -3.693  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.063  -3.693  -2.497  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.830  -2.496  -3.475  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.872  -2.289  -1.760  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.931  -1.456  -2.409  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.938  -0.473  -1.439  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.517  -2.682  -0.768  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.651  -4.237   0.447  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.235  -4.266  -1.158  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.190  -2.634   0.484  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.214  -1.540  -0.725  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.825  -3.442   1.379  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.451  -2.148   2.004  0.00  0.00           H+0
HETATM  110  H   UNK     0       4.634  -3.113   1.892  0.00  0.00           H+0
HETATM  111  H   UNK     0       5.102  -1.397   1.526  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.548  -2.752   0.410  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.910  -4.267   0.407  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.557  -3.435  -1.169  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.220  -3.872  -0.741  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.723   3.053   0.807  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.205   2.841  -0.960  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.599   2.096   2.120  0.00  0.00           H+0
HETATM  119  H   UNK     0       6.732   3.876   2.275  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.144   3.121   2.516  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.459   4.721  -0.548  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   54   62                                             
CONECT    7    6    8    9   63                                             
CONECT    8    7   64   65   66                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   53   67                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   49   68                                             
CONECT   13   12   14   15   69                                             
CONECT   14   13   70   71   72                                             
CONECT   15   13   16                                                       
CONECT   16   15   17   47   73                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   43   74                                             
CONECT   19   18   20   22   75                                             
CONECT   20   19   21                                                       
CONECT   21   20   76   77   78                                             
CONECT   22   19   23   27   79                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   80   81   82                                             
CONECT   26   24                                                            
CONECT   27   22   28   83   84                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   85                                             
CONECT   32   31   86   87   88                                             
CONECT   33   31   34   89   90                                             
CONECT   34   33   35   91                                                  
CONECT   35   34   36   92                                                  
CONECT   36   35   37   93                                                  
CONECT   37   36   38   94                                                  
CONECT   38   37   39   40   95                                             
CONECT   39   38   96                                                       
CONECT   40   38   41   42   97                                             
CONECT   41   40   98   99  100                                             
CONECT   42   40   43  101  102                                             
CONECT   43   42   44   18  103                                             
CONECT   44   43   45  104  105                                             
CONECT   45   44   46  106                                                  
CONECT   46   45                                                            
CONECT   47   16   48   49  107                                             
CONECT   48   47  108                                                       
CONECT   49   47   50   12  109                                             
CONECT   50   49   51   52                                                  
CONECT   51   50  110  111  112                                             
CONECT   52   50  113  114  115                                             
CONECT   53   10   54  116  117                                             
CONECT   54   53   55   56    6                                             
CONECT   55   54  118  119  120                                             
CONECT   56   54  121                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67   10                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   16                                                            
CONECT   74   18                                                            
CONECT   75   19                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   27                                                            
CONECT   84   27                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   52                                                            
CONECT  114   52                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   53                                                            
CONECT  118   55                                                            
CONECT  119   55                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  246    0
END

RDKit          3D

121123  0  0  0  0  0  0  0  0999 V2000
   11.0472    0.6419   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3521    1.7494    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    2.2753    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3714    3.1257   -0.8986 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8731    1.8740    0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771    2.4021   -0.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1073    1.3233   -1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2200    0.5175   -1.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3642    0.4590   -0.5029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    1.1096    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1783    0.5272    0.1990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -0.1575    1.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5670    0.4998    1.9664 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0575    1.6164    1.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641   -0.5075    2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -0.9517    1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9607   -1.7455    1.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -1.4133    0.6391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0488   -1.2748    1.8331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2314   -1.1709    3.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -2.1519    3.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0097   -0.1475    1.9594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2690   -0.7045    2.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594   -0.4335    3.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1678   -1.0104    4.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.3327    4.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    0.6781    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    1.9149    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0806    2.3869    2.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595    2.5732    0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2214    2.8614   -1.2696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1559    4.3734   -1.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2210    2.3931   -2.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774    1.2958   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2184    0.1495   -2.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8328   -0.2692   -3.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6275   -0.5288   -4.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4212   -0.4261   -3.2619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3918    0.0375   -4.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -1.8108   -2.7229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1714   -2.5741   -2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8992   -1.5626   -1.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -2.2862   -0.5171 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2744   -3.5660   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835   -3.5548    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1240   -4.5345    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.7939    0.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8650   -3.1496    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.5898    1.0142 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5499   -2.2194    0.2933 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7503   -2.3314    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -3.4781   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4017    2.5784    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7924    3.1371    0.4297 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0671    3.0416    1.9069 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    4.5141    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7313   -0.3523    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1335    0.7205    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7893    0.6814   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0897    2.6012    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1135    1.4275    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    3.1230   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5251    1.7652   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8421   -0.4380   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924    0.3368   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7001    1.1701   -2.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.9103    1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -0.0661    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8225    0.9406    2.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.5849    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0505    1.7862    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603    1.5016    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0306   -0.0519    0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.4109    0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -2.2167    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -3.1399    3.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -2.2607    4.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -2.0310    4.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    0.5568    2.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5496   -1.6645    3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8621   -0.1236    4.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1298   -1.5337    4.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.1307   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    1.0420    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2300    2.4407   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    4.6628   -2.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912    4.7533   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594    4.7921   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    3.2183   -2.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441    2.1392   -3.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3207    1.5152   -0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187   -0.5435   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490   -0.4213   -4.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4971   -0.8426   -5.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888    0.1767   -2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    0.8138   -3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5124   -2.2576   -3.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -3.6930   -2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8301   -2.4956   -3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8718   -2.2887   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9309   -1.4556   -2.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379   -0.4725   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -2.6822   -0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -4.2366    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -4.2661   -1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1903   -2.6342    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -1.5401   -0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251   -3.4422    1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4513   -2.1476    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -3.1127    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1021   -1.3969    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482   -2.7516    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104   -4.2670    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5568   -3.4350   -1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2197   -3.8718   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    3.0533    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2055    2.8411   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5986    2.0957    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    3.8764    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1444    3.1206    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587    4.7214   -0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  2  0
 16 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 10 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  6
 54  6  1  0
 49 12  1  0
 43 18  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  6 62  1  6
  7 63  1  6
  8 64  1  0
  8 65  1  0
  8 66  1  0
 10 67  1  1
 12 68  1  1
 13 69  1  1
 14 70  1  0
 14 71  1  0
 14 72  1  0
 16 73  1  6
 18 74  1  6
 19 75  1  1
 21 76  1  0
 21 77  1  0
 21 78  1  0
 22 79  1  1
 25 80  1  0
 25 81  1  0
 25 82  1  0
 27 83  1  0
 27 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  0
 35 92  1  0
 36 93  1  0
 37 94  1  0
 38 95  1  1
 39 96  1  0
 40 97  1  6
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
 42102  1  0
 43103  1  6
 44104  1  0
 44105  1  0
 45106  1  0
 47107  1  6
 48108  1  0
 49109  1  1
 51110  1  0
 51111  1  0
 51112  1  0
 52113  1  0
 52114  1  0
 52115  1  0
 53116  1  0
 53117  1  0
 55118  1  0
 55119  1  0
 55120  1  0
 56121  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
6-[(6-{[(4R,5S,6S,7R,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl)oxy]-4-hydroxy-2,4-dimethyloxan-3-yl propanoic acid	Generator

Chemical Formula

C₄₀H₆₅NO₁₅

Average Mass

799.9520 Da

Monoisotopic Mass

799.43542 Da

IUPAC Name

(2R,3S,4S,6R)-6-{[(2R,3R,4R,5R,6R)-6-{[(4R,5S,6S,9R,10R,11Z,13Z,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(C)OC(CC1(C)O)OC1C(C)OC(O[C@H]2[C@@H](CC=O)C[C@@H](C)[C@@H](O)\C=C/C=C\C[C@@H](C)OC(=O)C[C@@H](OC(C)=O)[C@@H]2OC)C(O)C1N(C)C

InChI Identifier

InChI=1S/C40H65NO15/c1-11-30(45)54-38-25(5)51-32(21-40(38,7)48)55-35-24(4)52-39(34(47)33(35)41(8)9)56-36-27(17-18-42)19-22(2)28(44)16-14-12-13-15-23(3)50-31(46)20-29(37(36)49-10)53-26(6)43/h12-14,16,18,22-25,27-29,32-39,44,47-48H,11,15,17,19-21H2,1-10H3/b13-12-,16-14-/t22-,23-,24?,25?,27+,28+,29-,32?,33?,34?,35?,36+,37+,38?,39?,40?/m1/s1

InChI Key

ABTSKZKCMFRYNP-TXZMDZOJSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	5671991
Streptomyces kitasatoensis	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.8	ALOGPS
logP	2.48	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	7.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	206.05 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	201.88 m³·mol⁻¹	ChemAxon
Polarizability	85.17 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA003676

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445071

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584112

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Leucomycin A6 (NP0021706)

MOL for NP0021706 (Leucomycin A6)

3D MOL for NP0021706 (Leucomycin A6)

3D SDF for NP0021706 (Leucomycin A6)

3D-SDF for NP0021706 (Leucomycin A6)

PDB for NP0021706 (Leucomycin A6)

3D PDB for NP0021706 (Leucomycin A6)

SMILES for NP0021706 (Leucomycin A6)

INCHI for NP0021706 (Leucomycin A6)

Structure for NP0021706 (Leucomycin A6)

3D Structure for NP0021706 (Leucomycin A6)