NP-MRD: Showing NP-Card for BK223 B (NP0022896)

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Record Information

Version

2.0

Created at

2021-01-06 08:03:14 UTC

Updated at

2021-07-15 17:40:17 UTC

NP-MRD ID

NP0022896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BK223 B

Provided By

NPAtlas

Description

BK223 B is found in Penicillium and Talaromyces verruculosus. Based on a literature review very few articles have been published on BK223 B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108113D          

110112  0  0  0  0            999 V2000
   -8.4782   -4.7166   -2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126   -3.7474   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863   -4.1515   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822   -2.4802   -2.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646   -1.6318   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863   -1.6095   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.7575   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.0937    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303    0.0864    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.9112    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8836    0.4314    2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166    1.2699    3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199   -0.7514    2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050   -0.7755   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    1.0212    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555    1.0782    2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    1.7620    0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    2.8573    0.0261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4033    3.7514   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    2.6011   -1.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0862    2.2236   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    1.2146   -1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    2.8997   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    4.2949   -0.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1804    4.8294   -0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4423    6.0480    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    7.2402   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    8.5436    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    7.2219   -1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.8406   -0.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3983    3.1946    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.3095    1.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.4795    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    1.3918    0.7616 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1986    1.3885   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.0478    1.2733 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5324   -1.0275    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827   -0.9084    1.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756   -1.8400    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0230   -1.6843    1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -0.9578    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -0.7384    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308   -0.4847    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -2.9238    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -3.0464   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -4.1446   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -4.0466   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -5.2063   -3.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.0048   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -2.1053    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.3239   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -2.7238   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -2.1214    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -2.6703    1.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2565   -3.8612    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -3.1447    1.3312 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9856   -2.0231    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -0.9786    2.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -2.1867    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -2.2678   -0.3853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6276   -2.7576   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -0.8531   -0.7824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8904   -5.6212   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3652   -5.0251   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8645   -4.2206   -3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -2.2782   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1214    2.1415    3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5917    1.6272    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0717    0.6587    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3751   -0.7731   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    3.5218    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    3.8121    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    4.7820   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    3.3871   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.8160   -1.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    3.5322   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    4.6468    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    4.7392   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    5.0662   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843    9.3887   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849    8.5303    1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9394    8.6929    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    3.0432   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.3332   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.4014    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    2.3635   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    0.9372   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.6887   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.0934    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    0.1813    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.0870    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191   -1.1600    2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6072    0.3359    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -1.2562    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014   -3.6844    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -5.0419   -4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -6.1541   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -5.2849   -3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -1.9118    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -4.3649    2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -3.5335    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -4.5387    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -3.7459    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -3.8379    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.9767   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -3.8749   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.4440   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -2.2925   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.1027   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.7023   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 39 44  2  0  0  0  0
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 14  5  1  0  0  0  0
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 62  7  1  0  0  0  0
  1 63  1  0  0  0  0
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  1 65  1  0  0  0  0
  6 66  1  0  0  0  0
 12 67  1  0  0  0  0
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 14 70  1  0  0  0  0
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 61108  1  0  0  0  0
 62109  1  0  0  0  0
 62110  1  0  0  0  0
M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -8.4782   -4.7166   -2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126   -3.7474   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863   -4.1515   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822   -2.4802   -2.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646   -1.6318   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863   -1.6095   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.7575   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.0937    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303    0.0864    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.9112    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8836    0.4314    2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166    1.2699    3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199   -0.7514    2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3050   -0.7755   -0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    1.0212    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1555    1.0782    2.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4747    1.7620    0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2284    2.8573    0.0261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4033    3.7514   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    2.6011   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    2.2236   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    1.2146   -1.5976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    2.8997   -0.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470    4.2949   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1804    4.8294   -0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4423    6.0480    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    7.2402   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    8.5436    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4489    7.2219   -1.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.8406   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    3.1946    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.3095    1.8297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    2.4795    1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042108113D          

110112  0  0  0  0            999 V2000
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   -2.5730   -0.1027   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
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 62109  1  0  0  0  0
 62110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC(=O)C([H])([H])[H])C2=C(C([H])=C1OC(=O)C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C1=C(OC(=O)C([H])([H])[H])C([H])=C(OC(=O)C([H])([H])[H])C([H])=C1C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[C@]([H])(OC2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O20/c1-20-10-29-14-31(58-24(5)43)16-34(61-27(8)46)39(29)41(51)56-22(3)12-36(48)53-19-33(60-26(7)45)18-38(50)55-21(2)11-30-15-32(59-25(6)44)17-35(62-28(9)47)40(30)42(52)57-23(4)13-37(49)54-20/h14-17,20-23,33H,10-13,18-19H2,1-9H3/t20-,21-,22-,23-,33+/m1/s1

> <INCHI_KEY>
FFNMLCFKTIYAOS-JDFZNLSNSA-N

> <FORMULA>
C42H48O20

> <MOLECULAR_WEIGHT>
872.826

> <EXACT_MASS>
872.273893946

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
87.48436212445816

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,8R,18R,23S,27R)-12,23,31,33-tetrakis(acetyloxy)-4,8,18,27-tetramethyl-2,6,16,20,25-pentaoxo-3,7,17,21,26-pentaoxatricyclo[27.4.0.0^{10,15}]tritriaconta-1(33),10(15),11,13,29,31-hexaen-14-yl acetate

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.522027338999998

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.158380437451482

> <JCHEM_POLAR_SURFACE_AREA>
262.99999999999994

> <JCHEM_REFRACTIVITY>
206.76390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,8R,18R,23S,27R)-12,23,31,33-tetrakis(acetyloxy)-4,8,18,27-tetramethyl-2,6,16,20,25-pentaoxo-3,7,17,21,26-pentaoxatricyclo[27.4.0.0^{10,15}]tritriaconta-1(33),10(15),11,13,29,31-hexaen-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -8.4782   -4.7166   -2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126   -3.7474   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6646   -1.6318   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863   -1.6095   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.7575   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.0937    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303    0.0864    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.9112    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8836    0.4314    2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166    1.2699    3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199   -0.7514    2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4033    3.7514   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    2.6011   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    2.2236   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1804    4.8294   -0.4246 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.5738    7.2402   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    8.5436    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3983    3.1946    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1986    1.3885   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.0478    1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5324   -1.0275    0.9785 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7756   -1.8400    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0230   -1.6843    1.9699 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0127   -0.9578    1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3676   -0.7384    1.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7308   -0.4847    0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -2.9238    0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -3.0464   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -4.1446   -0.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526   -4.0466   -2.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1969   -5.2063   -3.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998   -3.0048   -2.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2976   -2.1053    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -2.3239   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -2.7238   -1.7131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -2.1214    0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -2.6703    1.3848 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2565   -3.8612    1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217   -3.1447    1.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -2.0231    1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -0.9786    2.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -2.1867    0.9444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550   -2.2678   -0.3853 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6276   -2.7576   -1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086   -0.8531   -0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8904   -5.6212   -3.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3652   -5.0251   -2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8645   -4.2206   -3.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7734   -2.2782   -2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5917    1.6272    2.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0717    0.6587    3.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3751   -0.7731   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269    3.5218    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    3.8121    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0425    4.7820   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209    3.3871   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5643    3.5322   -1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459    4.6468    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    4.7392   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    5.0662   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9394    8.6929    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110    3.0432   -1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3009    4.3332   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847    1.4014    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5121    2.3635   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    0.9372   -1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5194    0.1813    2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083   -0.0870    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191   -1.1600    2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6072    0.3359    1.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1029   -1.2562    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3014   -3.6844    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8086   -5.0419   -4.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -6.1541   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -5.2849   -3.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -1.9118    2.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249   -4.3649    2.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -3.5335    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723   -4.5387    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -3.7459    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100   -3.8379    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.9767   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -3.8749   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900   -2.4440   -2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6387   -2.2925   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -0.1027   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8005   -0.7023   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  2  0
  8 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 50  2  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 60 62  1  0
 14  5  1  0
 50 37  1  0
 62  7  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
  6 66  1  0
 12 67  1  0
 12 68  1  0
 12 69  1  0
 14 70  1  0
 18 71  1  1
 19 72  1  0
 19 73  1  0
 19 74  1  0
 20 75  1  0
 20 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  6
 28 80  1  0
 28 81  1  0
 28 82  1  0
 30 83  1  0
 30 84  1  0
 34 85  1  1
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 38 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 44 95  1  0
 48 96  1  0
 48 97  1  0
 48 98  1  0
 54 99  1  1
 55100  1  0
 55101  1  0
 55102  1  0
 56103  1  0
 56104  1  0
 60105  1  1
 61106  1  0
 61107  1  0
 61108  1  0
 62109  1  0
 62110  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      -8.478  -4.717  -2.795  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.713  -3.747  -1.950  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.386  -4.152  -0.799  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.382  -2.480  -2.407  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.665  -1.632  -1.557  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.286  -1.609  -1.544  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.589  -0.758  -0.691  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.252   0.094   0.170  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.630   0.086   0.173  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.407   0.911   1.011  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.884   0.431   2.200  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.717   1.270   3.134  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.620  -0.751   2.527  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.305  -0.776  -0.691  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.579   1.021   1.089  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.155   1.078   2.245  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.475   1.762   0.815  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.228   2.857   0.026  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.403   3.751  -0.287  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.488   2.601  -1.264  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.086   2.224  -1.001  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.569   1.215  -1.598  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.253   2.900  -0.126  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.147   4.295  -0.010  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.180   4.829  -0.425  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.442   6.048   0.221  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.574   7.240  -0.437  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.850   8.544   0.200  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.449   7.222  -1.689  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.306   3.841  -0.295  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.398   3.195   1.023  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.452   3.309   1.830  0.00  0.00           O+0
HETATM   33  O   UNK     0       3.506   2.479   1.358  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.116   1.392   0.762  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.199   1.389  -0.724  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.558   0.048   1.273  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.532  -1.028   0.979  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.783  -0.908   1.572  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.776  -1.840   1.353  0.00  0.00           C+0
HETATM   40  O   UNK     0       8.023  -1.684   1.970  0.00  0.00           O+0
HETATM   41  C   UNK     0       9.013  -0.958   1.288  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.368  -0.738   1.859  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.731  -0.485   0.163  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.551  -2.924   0.532  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.312  -3.046  -0.058  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.065  -4.145  -0.901  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.453  -4.047  -2.227  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.197  -5.206  -3.147  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.000  -3.005  -2.617  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.298  -2.105   0.159  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.997  -2.324  -0.492  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.065  -2.724  -1.713  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.782  -2.121   0.143  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.417  -2.670   1.385  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.256  -3.861   1.777  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.022  -3.145   1.331  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.986  -2.023   1.450  0.00  0.00           C+0
HETATM   58  O   UNK     0      -0.557  -0.979   2.020  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.253  -2.187   0.944  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.655  -2.268  -0.385  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.628  -2.758  -1.351  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.109  -0.853  -0.782  0.00  0.00           C+0
HETATM   63  H   UNK     0      -7.890  -5.621  -3.011  0.00  0.00           H+0
HETATM   64  H   UNK     0      -9.365  -5.025  -2.200  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.864  -4.221  -3.704  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.773  -2.278  -2.221  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.121   2.142   3.407  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.592   1.627   2.517  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.072   0.659   3.968  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.375  -0.773  -0.681  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.527   3.522   0.621  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.010   3.812   0.642  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.043   4.782  -0.502  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.021   3.387  -1.132  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.953   1.816  -1.876  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.564   3.532  -1.877  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.446   4.647   1.022  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.920   4.739  -0.673  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.113   5.066  -1.520  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.384   9.389  -0.347  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.385   8.530   1.207  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.939   8.693   0.351  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.211   3.043  -1.060  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.301   4.333  -0.507  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.185   1.401   1.133  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.512   2.364  -1.089  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.322   0.937  -1.233  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.047   0.689  -0.995  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.565  -0.093   0.857  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.519   0.181   2.387  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.008  -0.087   2.220  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.419  -1.160   2.870  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.607   0.336   1.924  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.103  -1.256   1.200  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.301  -3.684   0.329  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.809  -5.042  -4.049  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.513  -6.154  -2.636  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.124  -5.285  -3.325  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.517  -1.912   2.208  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.825  -4.365   2.642  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.309  -3.534   2.004  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.272  -4.539   0.874  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.160  -3.746   2.279  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.210  -3.838   0.518  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.526  -2.977  -0.436  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.597  -3.875  -1.429  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.990  -2.444  -2.378  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.639  -2.293  -1.254  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.573  -0.103  -0.206  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.801  -0.702  -1.855  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   66                                                  
CONECT    7    6    8   62                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   67   68   69                                             
CONECT   13   11                                                            
CONECT   14    9    5   70                                                  
CONECT   15    8   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   71                                             
CONECT   19   18   72   73   74                                             
CONECT   20   18   21   75   76                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   77   78                                             
CONECT   25   24   26   30   79                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   80   81   82                                             
CONECT   29   27                                                            
CONECT   30   25   31   83   84                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   85                                             
CONECT   35   34   86   87   88                                             
CONECT   36   34   37   89   90                                             
CONECT   37   36   38   50                                                  
CONECT   38   37   39   91                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41   92   93   94                                             
CONECT   43   41                                                            
CONECT   44   39   45   95                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   96   97   98                                             
CONECT   49   47                                                            
CONECT   50   45   51   37                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56   99                                             
CONECT   55   54  100  101  102                                             
CONECT   56   54   57  103  104                                             
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   62  105                                             
CONECT   61   60  106  107  108                                             
CONECT   62   60    7  109  110                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    6                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   12                                                            
CONECT   70   14                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   19                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   28                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   38                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
CONECT   95   44                                                            
CONECT   96   48                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   55                                                            
CONECT  102   55                                                            
CONECT  103   56                                                            
CONECT  104   56                                                            
CONECT  105   60                                                            
CONECT  106   61                                                            
CONECT  107   61                                                            
CONECT  108   61                                                            
CONECT  109   62                                                            
CONECT  110   62                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  224    0
END

RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -8.4782   -4.7166   -2.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126   -3.7474   -1.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3863   -4.1515   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3822   -2.4802   -2.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6646   -1.6318   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2863   -1.6095   -1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -0.7575   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    0.0937    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303    0.0864    0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4066    0.9112    1.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8836    0.4314    2.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166    1.2699    3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6199   -0.7514    2.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈O₂₀

Average Mass

872.8260 Da

Monoisotopic Mass

872.27389 Da

IUPAC Name

(4R,8R,18R,23S,27R)-12,23,31,33-tetrakis(acetyloxy)-4,8,18,27-tetramethyl-2,6,16,20,25-pentaoxo-3,7,17,21,26-pentaoxatricyclo[27.4.0.0^{10,15}]tritriaconta-1(33),10(15),11,13,29,31-hexaen-14-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C(=O)O[C@H](C)CC(=O)OC[C@H](CC(=O)O[C@H](C)CC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C(=O)O[C@H](C)CC(=O)O1)OC(C)=O

InChI Identifier

InChI=1S/C42H48O20/c1-20-10-29-14-31(58-24(5)43)16-34(61-27(8)46)39(29)41(51)56-22(3)12-36(48)53-19-33(60-26(7)45)18-38(50)55-21(2)11-30-15-32(59-25(6)44)17-35(62-28(9)47)40(30)42(52)57-23(4)13-37(49)54-20/h14-17,20-23,33H,10-13,18-19H2,1-9H3/t20-,21-,22-,23-,33+/m1/s1

InChI Key

FFNMLCFKTIYAOS-JDFZNLSNSA-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
Penicillium	NPAtlas	8360106
Talaromyces verruculosus	LOTUS Database	35616633

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	2.91	ALOGPS
logP	3.52	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	263 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	206.76 m³·mol⁻¹	ChemAxon
Polarizability	87.48 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

NPA016489

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436200

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587682

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for BK223 B (NP0022896)

MOL for NP0022896 (BK223 B)

3D MOL for NP0022896 (BK223 B)

3D SDF for NP0022896 (BK223 B)

3D-SDF for NP0022896 (BK223 B)

PDB for NP0022896 (BK223 B)

3D PDB for NP0022896 (BK223 B)

SMILES for NP0022896 (BK223 B)

INCHI for NP0022896 (BK223 B)

Structure for NP0022896 (BK223 B)

3D Structure for NP0022896 (BK223 B)