NP-MRD: Showing NP-Card for Cebulantin (NP0019343)

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Record Information

Version

2.0

Created at

2021-01-06 04:53:02 UTC

Updated at

2021-07-15 17:30:43 UTC

NP-MRD ID

NP0019343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cebulantin

Provided By

NPAtlas

Description

Cebulantin is found in Saccharopolyspora cebuensis. Cebulantin was first documented in 2019 (PMID: 30843641). Based on a literature review very few articles have been published on Cebulantin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107473D          

278286  0  0  0  0            999 V2000
    2.5644    0.9866   -4.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.7008   -3.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    1.0179   -2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.4192   -2.5761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -1.3504   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.0544   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -1.6760   -0.5172 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4250   -2.0922   -1.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -3.4047   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.7622   -2.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -4.4892   -0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7900   -4.6261   -0.3684 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7972   -3.9223   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -4.1809   -3.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0661   -3.6280    1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -2.4789    2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -4.0688    3.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5699   -5.3685    2.7578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -6.5385    2.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -6.3531    3.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -7.9028    2.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0159   -8.7044    2.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -9.5011    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -9.5242    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469  -10.3410    0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.0386  -12.5681    0.2331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4281  -11.6497    1.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3380  -11.6184    2.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890  -12.0612    2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256  -11.1054    3.8110 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6298  -11.0924    4.1591 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9230   -8.5830    3.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1459   -7.8005    4.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -9.9492    3.1066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1506  -10.7266    4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -3.0119    3.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4631   -3.3241    3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.3641    2.7387 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.8937    1.3844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8263    0.6521    1.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6145    1.3310    1.7456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.3616    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    0.9988    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.7429   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5813    1.7360   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.7768   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2972    3.1392   -0.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5663    3.6114    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    3.1206   -2.3667 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    3.5507   -2.7971 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2595    4.3456   -4.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3599    4.5590   -5.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    5.8468   -3.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    6.3693   -2.3410 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3262    7.8462   -2.3896 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6719    7.9551   -3.4884 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0682    6.5141   -3.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1331    6.1165   -2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    5.1344   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    6.8690   -2.8727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    6.5021   -1.9743 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2903    7.3763   -0.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0875    6.6172    0.7165 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    5.6270    1.6449 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1149    5.7343    3.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0196    7.1589    3.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9180    8.1201    3.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    4.9393    3.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    3.8590    4.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0666    5.2314    6.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.6069    1.9438    5.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.0769    6.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    1.4743    3.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1813    0.0344    4.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0409   -0.6794    2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -0.0976    4.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.7058    3.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084    0.9532    2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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M  END


  Mrv1652307042107473D          

278286  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0019343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]3([H])N([H])C(=O)[C@@]4([H])N(C(=O)\C(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]5([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]6([H])C([H])([H])C([H])([H])C([H])([H])[C@@]6([H])C(=O)C([H])([H])N([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(SC5([H])[H])C([H])([H])[H])C([H])([H])C5=C([H])C([H])=C([H])C([H])=C5[H])=C(/[H])C([H])([H])[H])[C@@]([H])(SC3([H])[H])C([H])([H])[H])C([H])([H])C3=C([H])N([H])C5=C([H])C([H])=C([H])C([H])=C35)=C(/[H])C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C4([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])SC1([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H])=C(/[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C95H131N23O26S3/c1-11-45(7)74(114-78(126)54-26-20-25-53(54)69(121)34-96)90(138)116-76-48(10)146-42-64-86(134)106-60(31-50-35-98-58-27-19-18-24-52(50)58)80(128)100-37-72(124)103-57(14-4)93(141)118-38-51(120)32-68(118)88(136)111-65(43-147-47(9)75(92(140)110-64)115-81(129)55(12-2)102-71(123)36-99-79(127)59(107-91(76)139)30-49-22-16-15-17-23-49)94(142)117-29-21-28-67(117)87(135)109-63-40-145-41-66(95(143)144)112-84(132)62(39-119)108-89(137)73(44(5)6)113-82(130)56(13-3)104-83(131)61(33-70(97)122)105-77(125)46(8)101-85(63)133/h12-19,22-24,27,35,44-48,51,53-54,59-68,73-76,98,119-120H,11,20-21,25-26,28-34,36-43,96H2,1-10H3,(H2,97,122)(H,99,127)(H,100,128)(H,101,133)(H,102,123)(H,103,124)(H,104,131)(H,105,125)(H,106,134)(H,107,139)(H,108,137)(H,109,135)(H,110,140)(H,111,136)(H,112,132)(H,113,130)(H,114,126)(H,115,129)(H,116,138)(H,143,144)/b55-12-,56-13-,57-14-/t45-,46-,47-,48-,51+,53+,54+,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,73-,74-,75+,76+/m0/s1

> <INCHI_KEY>
NFKAZFDQELSTCL-ZOSKEMBGSA-N

> <FORMULA>
C95H131N23O26S3

> <MOLECULAR_WEIGHT>
2107.41

> <EXACT_MASS>
2105.879774952

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
278

> <JCHEM_AVERAGE_POLARIZABILITY>
213.26193689740117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9S,12Z,15S,18S,21S)-21-[(2S)-1-[(1S,2S,5R,8S,10R,14Z,20S,23R,26S,27S,30S,36Z)-27-[(2S,3S)-2-{[(1R,2R)-2-(2-aminoacetyl)cyclopentyl]formamido}-3-methylpentanamido]-30-benzyl-14,36-diethylidene-10-hydroxy-20-[(1H-indol-3-yl)methyl]-2,26-dimethyl-7,13,16,19,22,28,31,34,37,39-decaoxo-3,25-dithia-6,12,15,18,21,29,32,35,38,40-decaazatricyclo[21.15.2.0^{8,12}]tetracontane-5-carbonyl]pyrrolidine-2-amido]-15-(carbamoylmethyl)-12-ethylidene-6-(hydroxymethyl)-18-methyl-5,8,11,14,17,20-hexaoxo-9-(propan-2-yl)-1-thia-4,7,10,13,16,19-hexaazacyclodocosane-3-carboxylic acid

> <JCHEM_LOGP>
-10.77498632048709

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.285453406532701

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.099913199519449

> <JCHEM_PKA_STRONGEST_BASIC>
7.524607692709548

> <JCHEM_POLAR_SURFACE_AREA>
744.1500000000001

> <JCHEM_REFRACTIVITY>
533.0181

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9S,12Z,15S,18S,21S)-21-[(2S)-1-[(1S,2S,5R,8S,10R,14Z,20S,23R,26S,27S,30S,36Z)-27-[(2S,3S)-2-{[(1R,2R)-2-(2-aminoacetyl)cyclopentyl]formamido}-3-methylpentanamido]-30-benzyl-14,36-diethylidene-10-hydroxy-20-(1H-indol-3-ylmethyl)-2,26-dimethyl-7,13,16,19,22,28,31,34,37,39-decaoxo-3,25-dithia-6,12,15,18,21,29,32,35,38,40-decaazatricyclo[21.15.2.0^{8,12}]tetracontane-5-carbonyl]pyrrolidine-2-amido]-15-(carbamoylmethyl)-12-ethylidene-6-(hydroxymethyl)-9-isopropyl-18-methyl-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

278286  0  0  0  0  0  0  0  0999 V2000
    2.5644    0.9866   -4.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.7008   -3.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    1.0179   -2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.4192   -2.5761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -1.3504   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.0544   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -1.6760   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -2.0922   -1.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -3.4047   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.7622   -2.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -4.4892   -0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7900   -4.6261   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -4.9253   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -3.9223   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -4.1809   -3.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -5.4658   -4.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -6.4892   -3.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -6.2295   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -4.2554    0.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.6280    1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -2.4789    2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -4.0688    3.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5699   -5.3685    2.7578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -6.5385    2.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -6.3531    3.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -7.9028    2.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0159   -8.7044    2.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -9.5011    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -9.5242    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469  -10.3410    0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0872  -10.6531   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779  -11.8898   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386  -12.5681    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281  -11.6497    1.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3380  -11.6184    2.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890  -12.0612    2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256  -11.1054    3.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298  -11.0924    4.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -8.5830    3.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1459   -7.8005    4.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -9.9492    3.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506  -10.7266    4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -3.0119    3.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4631   -3.3241    3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5584   -1.3641    2.7387 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253   -0.8937    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8263    0.6521    1.3142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6145    1.3310    1.7456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464    1.3616    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111    0.9988    2.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1204    1.7429   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5813    1.7360   -0.2046 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659    1.7768   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    2.6661   -1.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972    3.1392   -0.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5663    3.6114    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    3.1206   -2.3667 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2652    3.5507   -2.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    4.3456   -4.0409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9145    4.9167   -4.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    4.5590   -5.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    5.8468   -3.6234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101    6.3693   -2.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    7.8462   -2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719    7.9551   -3.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0682    6.5141   -3.8428 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1331    6.1165   -2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    5.1344   -2.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    6.8690   -2.8727 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    6.5021   -1.9743 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2903    7.3763   -0.6995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0875    6.6172    0.7165 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    5.6270    1.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1149    5.7343    3.1666 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0196    7.1589    3.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    7.4975    4.3419 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9180    8.1201    3.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0519    4.9393    3.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    3.8590    4.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    2.7906    4.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    3.8248    5.8912 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0666    5.2314    6.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    5.0813    7.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1828    3.1878    5.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6069    1.9438    5.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.0769    6.2263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    1.4743    3.9678 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1813    0.0344    4.0410 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0409   -0.6794    2.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -0.0976    4.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454    1.7058    3.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8084    0.9532    2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9016    0.5132    3.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6507    0.5675    1.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -0.5748    0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1945   -1.1385   -0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9262    1.3207    0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0755    2.6791    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    3.4692    0.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3480    3.2993   -0.4580 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5023    4.7140    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5455    4.7692    1.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8079    4.7820    2.1620 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022    4.8013    2.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    3.1571   -1.8816 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0581    4.0475   -2.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119    4.3822   -3.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    4.6654   -3.0408 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1838    4.4781   -4.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    6.0974   -2.8698 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7072    6.8989   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    8.1417   -2.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576    3.6869   -5.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    2.8631   -5.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    3.3591   -6.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    1.4722   -4.9219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0762    0.5166   -5.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016   -0.1685   -6.5155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8827   -1.4477   -6.3608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    0.7175   -7.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2963    0.8723   -5.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    0.5949   -5.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5175    1.2743   -6.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807   -0.3193   -4.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4057   -0.8650   -4.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1194   -1.7926   -3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -0.7065   -3.1743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1115    0.0982   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0518   -0.1906   -1.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800    1.3608   -1.6365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    1.2026   -0.2986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1282    1.9943    0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2061    2.4449    1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9066    2.4222    1.5334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0278    3.3693    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8102    4.6267    0.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450    5.0180   -0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9797    6.2037   -0.5847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8693    6.6120    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180    7.7324    1.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0533    7.8914    2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360    6.9325    3.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8890    5.8143    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1457    5.6442    1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.2585    2.0868 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301    0.9443    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.8736    3.4931 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5287    1.6667   -5.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    0.2520   -4.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980    0.3678   -4.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4174    2.7618   -3.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -0.8301   -3.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5570   -0.8994    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -2.5633    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2380   -1.3047   -1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728   -5.4549   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355   -3.7792    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -5.6058    0.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -2.9134   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -3.3598   -4.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -5.6749   -5.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -7.5009   -3.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0186   -7.0599   -1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448   -4.6588    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
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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       2.564   0.987  -4.935  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.487   1.701  -3.648  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.517   1.018  -2.516  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.627  -0.419  -2.576  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.700  -1.350  -1.558  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.783  -2.054  -1.460  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.679  -1.676  -0.517  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.425  -2.092  -1.104  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.004  -3.405  -1.406  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.142  -3.762  -2.638  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.313  -4.489  -0.439  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.790  -4.626  -0.368  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.330  -4.925  -1.739  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.797  -3.922  -2.545  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.297  -4.181  -3.787  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.348  -5.466  -4.269  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.885  -6.489  -3.480  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.378  -6.229  -2.221  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.334  -4.255   0.837  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.066  -3.628   1.984  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.417  -2.479   2.284  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.050  -4.069   3.056  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.570  -5.369   2.758  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.758  -6.539   2.781  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.461  -6.353   3.086  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.208  -7.903   2.474  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.016  -8.704   2.248  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.101  -9.501   1.092  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.902  -9.524   0.282  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.247 -10.341   0.678  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.087 -10.653  -0.827  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.878 -11.890  -1.073  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.039 -12.568   0.233  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.428 -11.650   1.304  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.338 -11.618   2.473  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.489 -12.061   2.327  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.026 -11.105   3.811  0.00  0.00           C+0
HETATM   38  N   UNK     0       0.630 -11.092   4.159  0.00  0.00           N+0
HETATM   39  C   UNK     0      -1.923  -8.583   3.619  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.146  -7.801   4.056  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.424  -9.949   3.107  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.151 -10.727   4.148  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.020  -3.012   3.407  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.463  -3.324   3.031  0.00  0.00           C+0
HETATM   45  S   UNK     0      -1.558  -1.364   2.739  0.00  0.00           S+0
HETATM   46  C   UNK     0      -2.625  -0.894   1.384  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.826   0.652   1.314  0.00  0.00           C+0
HETATM   48  N   UNK     0      -1.615   1.331   1.746  0.00  0.00           N+0
HETATM   49  C   UNK     0      -0.346   1.362   1.199  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.611   0.999   2.001  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.120   1.743  -0.160  0.00  0.00           C+0
HETATM   52  N   UNK     0       1.581   1.736  -0.205  0.00  0.00           N+0
HETATM   53  C   UNK     0       2.466   1.777  -1.269  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.421   2.666  -1.095  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.297   3.139  -0.562  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.566   3.611   0.060  0.00  0.00           C+0
HETATM   57  S   UNK     0      -0.561   3.121  -2.367  0.00  0.00           S+0
HETATM   58  C   UNK     0      -2.265   3.551  -2.797  0.00  0.00           C+0
HETATM   59  C   UNK     0      -2.260   4.346  -4.041  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.915   4.917  -4.410  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.360   4.559  -5.504  0.00  0.00           O+0
HETATM   62  N   UNK     0      -0.205   5.847  -3.623  0.00  0.00           N+0
HETATM   63  C   UNK     0      -0.710   6.369  -2.341  0.00  0.00           C+0
HETATM   64  C   UNK     0      -0.326   7.846  -2.390  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.672   7.955  -3.488  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.068   6.514  -3.843  0.00  0.00           C+0
HETATM   67  C   UNK     0       2.133   6.117  -2.933  0.00  0.00           C+0
HETATM   68  O   UNK     0       2.034   5.134  -2.185  0.00  0.00           O+0
HETATM   69  N   UNK     0       3.353   6.869  -2.873  0.00  0.00           N+0
HETATM   70  C   UNK     0       4.434   6.502  -1.974  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.290   7.376  -0.700  0.00  0.00           C+0
HETATM   72  S   UNK     0       5.088   6.617   0.717  0.00  0.00           S+0
HETATM   73  C   UNK     0       3.922   5.627   1.645  0.00  0.00           C+0
HETATM   74  C   UNK     0       4.115   5.734   3.167  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.020   7.159   3.582  0.00  0.00           C+0
HETATM   76  O   UNK     0       3.082   7.497   4.342  0.00  0.00           O+0
HETATM   77  O   UNK     0       4.918   8.120   3.168  0.00  0.00           O+0
HETATM   78  N   UNK     0       3.052   4.939   3.730  0.00  0.00           N+0
HETATM   79  C   UNK     0       3.161   3.859   4.624  0.00  0.00           C+0
HETATM   80  O   UNK     0       2.536   2.791   4.294  0.00  0.00           O+0
HETATM   81  C   UNK     0       3.908   3.825   5.891  0.00  0.00           C+0
HETATM   82  C   UNK     0       4.067   5.231   6.475  0.00  0.00           C+0
HETATM   83  O   UNK     0       4.551   5.081   7.792  0.00  0.00           O+0
HETATM   84  N   UNK     0       5.183   3.188   5.885  0.00  0.00           N+0
HETATM   85  C   UNK     0       5.607   1.944   5.410  0.00  0.00           C+0
HETATM   86  O   UNK     0       6.067   1.077   6.226  0.00  0.00           O+0
HETATM   87  C   UNK     0       5.589   1.474   3.968  0.00  0.00           C+0
HETATM   88  C   UNK     0       5.181   0.034   4.041  0.00  0.00           C+0
HETATM   89  C   UNK     0       5.041  -0.679   2.726  0.00  0.00           C+0
HETATM   90  C   UNK     0       3.856  -0.098   4.774  0.00  0.00           C+0
HETATM   91  N   UNK     0       6.945   1.706   3.521  0.00  0.00           N+0
HETATM   92  C   UNK     0       7.808   0.953   2.746  0.00  0.00           C+0
HETATM   93  O   UNK     0       8.902   0.513   3.279  0.00  0.00           O+0
HETATM   94  C   UNK     0       7.651   0.568   1.329  0.00  0.00           C+0
HETATM   95  C   UNK     0       8.229  -0.575   0.954  0.00  0.00           C+0
HETATM   96  C   UNK     0       8.194  -1.139  -0.409  0.00  0.00           C+0
HETATM   97  N   UNK     0       6.926   1.321   0.376  0.00  0.00           N+0
HETATM   98  C   UNK     0       7.075   2.679   0.057  0.00  0.00           C+0
HETATM   99  O   UNK     0       6.084   3.469   0.199  0.00  0.00           O+0
HETATM  100  C   UNK     0       8.348   3.299  -0.458  0.00  0.00           C+0
HETATM  101  C   UNK     0       8.502   4.714   0.042  0.00  0.00           C+0
HETATM  102  C   UNK     0       8.546   4.769   1.525  0.00  0.00           C+0
HETATM  103  N   UNK     0       9.808   4.782   2.162  0.00  0.00           N+0
HETATM  104  O   UNK     0       7.502   4.801   2.195  0.00  0.00           O+0
HETATM  105  N   UNK     0       8.472   3.157  -1.882  0.00  0.00           N+0
HETATM  106  C   UNK     0       8.058   4.048  -2.882  0.00  0.00           C+0
HETATM  107  O   UNK     0       8.912   4.382  -3.777  0.00  0.00           O+0
HETATM  108  C   UNK     0       6.722   4.665  -3.041  0.00  0.00           C+0
HETATM  109  C   UNK     0       6.184   4.478  -4.473  0.00  0.00           C+0
HETATM  110  N   UNK     0       6.813   6.097  -2.870  0.00  0.00           N+0
HETATM  111  C   UNK     0       5.707   6.899  -2.598  0.00  0.00           C+0
HETATM  112  O   UNK     0       5.783   8.142  -2.921  0.00  0.00           O+0
HETATM  113  N   UNK     0      -2.858   3.687  -5.185  0.00  0.00           N+0
HETATM  114  C   UNK     0      -3.942   2.863  -5.346  0.00  0.00           C+0
HETATM  115  O   UNK     0      -4.958   3.359  -6.003  0.00  0.00           O+0
HETATM  116  C   UNK     0      -4.229   1.472  -4.922  0.00  0.00           C+0
HETATM  117  C   UNK     0      -3.076   0.517  -5.210  0.00  0.00           C+0
HETATM  118  C   UNK     0      -3.402  -0.169  -6.516  0.00  0.00           C+0
HETATM  119  O   UNK     0      -3.883  -1.448  -6.361  0.00  0.00           O+0
HETATM  120  C   UNK     0      -4.546   0.718  -7.017  0.00  0.00           C+0
HETATM  121  N   UNK     0      -5.296   0.872  -5.755  0.00  0.00           N+0
HETATM  122  C   UNK     0      -6.609   0.595  -5.378  0.00  0.00           C+0
HETATM  123  O   UNK     0      -7.518   1.274  -6.021  0.00  0.00           O+0
HETATM  124  C   UNK     0      -7.181  -0.319  -4.396  0.00  0.00           C+0
HETATM  125  C   UNK     0      -8.406  -0.865  -4.663  0.00  0.00           C+0
HETATM  126  C   UNK     0      -9.119  -1.793  -3.799  0.00  0.00           C+0
HETATM  127  N   UNK     0      -6.595  -0.707  -3.174  0.00  0.00           N+0
HETATM  128  C   UNK     0      -6.112   0.098  -2.116  0.00  0.00           C+0
HETATM  129  O   UNK     0      -5.052  -0.191  -1.472  0.00  0.00           O+0
HETATM  130  C   UNK     0      -6.780   1.361  -1.637  0.00  0.00           C+0
HETATM  131  N   UNK     0      -7.294   1.203  -0.299  0.00  0.00           N+0
HETATM  132  C   UNK     0      -7.128   1.994   0.832  0.00  0.00           C+0
HETATM  133  O   UNK     0      -8.206   2.445   1.383  0.00  0.00           O+0
HETATM  134  C   UNK     0      -5.907   2.422   1.533  0.00  0.00           C+0
HETATM  135  C   UNK     0      -5.028   3.369   0.792  0.00  0.00           C+0
HETATM  136  C   UNK     0      -5.810   4.627   0.504  0.00  0.00           C+0
HETATM  137  C   UNK     0      -6.345   5.018  -0.699  0.00  0.00           C+0
HETATM  138  N   UNK     0      -6.980   6.204  -0.585  0.00  0.00           N+0
HETATM  139  C   UNK     0      -6.869   6.612   0.704  0.00  0.00           C+0
HETATM  140  C   UNK     0      -7.318   7.732   1.379  0.00  0.00           C+0
HETATM  141  C   UNK     0      -7.053   7.891   2.725  0.00  0.00           C+0
HETATM  142  C   UNK     0      -6.336   6.933   3.412  0.00  0.00           C+0
HETATM  143  C   UNK     0      -5.889   5.814   2.733  0.00  0.00           C+0
HETATM  144  C   UNK     0      -6.146   5.644   1.393  0.00  0.00           C+0
HETATM  145  N   UNK     0      -5.253   1.258   2.087  0.00  0.00           N+0
HETATM  146  C   UNK     0      -3.930   0.944   2.273  0.00  0.00           C+0
HETATM  147  O   UNK     0      -3.509   0.874   3.493  0.00  0.00           O+0
HETATM  148  H   UNK     0       2.529   1.667  -5.817  0.00  0.00           H+0
HETATM  149  H   UNK     0       1.717   0.252  -4.975  0.00  0.00           H+0
HETATM  150  H   UNK     0       3.498   0.368  -4.961  0.00  0.00           H+0
HETATM  151  H   UNK     0       2.417   2.762  -3.670  0.00  0.00           H+0
HETATM  152  H   UNK     0       2.676  -0.830  -3.568  0.00  0.00           H+0
HETATM  153  H   UNK     0       1.557  -0.899   0.249  0.00  0.00           H+0
HETATM  154  H   UNK     0       2.038  -2.563   0.096  0.00  0.00           H+0
HETATM  155  H   UNK     0      -0.238  -1.305  -1.342  0.00  0.00           H+0
HETATM  156  H   UNK     0       0.073  -5.455  -0.865  0.00  0.00           H+0
HETATM  157  H   UNK     0      -2.336  -3.779   0.029  0.00  0.00           H+0
HETATM  158  H   UNK     0      -1.989  -5.606   0.173  0.00  0.00           H+0
HETATM  159  H   UNK     0      -2.761  -2.913  -2.191  0.00  0.00           H+0
HETATM  160  H   UNK     0      -3.668  -3.360  -4.426  0.00  0.00           H+0
HETATM  161  H   UNK     0      -3.760  -5.675  -5.280  0.00  0.00           H+0
HETATM  162  H   UNK     0      -2.913  -7.501  -3.838  0.00  0.00           H+0
HETATM  163  H   UNK     0      -2.019  -7.060  -1.630  0.00  0.00           H+0
HETATM  164  H   UNK     0       1.345  -4.659   0.851  0.00  0.00           H+0
HETATM  165  H   UNK     0      -0.362  -4.254   3.953  0.00  0.00           H+0
HETATM  166  H   UNK     0      -2.567  -5.476   2.519  0.00  0.00           H+0
HETATM  167  H   UNK     0      -1.833  -8.019   1.598  0.00  0.00           H+0
HETATM  168  H   UNK     0       0.788  -8.658   2.926  0.00  0.00           H+0
HETATM  169  H   UNK     0       2.210  -9.759   0.710  0.00  0.00           H+0
HETATM  170  H   UNK     0       1.493  -9.826  -1.418  0.00  0.00           H+0
HETATM  171  H   UNK     0       0.016 -10.763  -1.078  0.00  0.00           H+0
HETATM  172  H   UNK     0       1.361 -12.550  -1.821  0.00  0.00           H+0
HETATM  173  H   UNK     0       2.867 -11.636  -1.562  0.00  0.00           H+0
HETATM  174  H   UNK     0       3.136 -12.625   0.470  0.00  0.00           H+0
HETATM  175  H   UNK     0       1.581 -13.576   0.289  0.00  0.00           H+0
HETATM  176  H   UNK     0       0.450 -12.103   1.632  0.00  0.00           H+0
HETATM  177  H   UNK     0       2.541 -11.746   4.581  0.00  0.00           H+0
HETATM  178  H   UNK     0       2.416 -10.051   3.922  0.00  0.00           H+0
HETATM  179  H   UNK     0       0.416 -10.511   4.984  0.00  0.00           H+0
HETATM  180  H   UNK     0       0.259 -12.076   4.259  0.00  0.00           H+0
HETATM  181  H   UNK     0      -1.299  -8.780   4.489  0.00  0.00           H+0
HETATM  182  H   UNK     0      -3.792  -8.518   4.636  0.00  0.00           H+0
HETATM  183  H   UNK     0      -2.817  -7.013   4.739  0.00  0.00           H+0
HETATM  184  H   UNK     0      -3.753  -7.446   3.212  0.00  0.00           H+0
HETATM  185  H   UNK     0      -1.605 -10.556   2.693  0.00  0.00           H+0
HETATM  186  H   UNK     0      -3.075  -9.714   2.221  0.00  0.00           H+0
HETATM  187  H   UNK     0      -4.249 -10.667   4.092  0.00  0.00           H+0
HETATM  188  H   UNK     0      -2.742 -10.435   5.135  0.00  0.00           H+0
HETATM  189  H   UNK     0      -2.890 -11.807   4.023  0.00  0.00           H+0
HETATM  190  H   UNK     0      -2.081  -2.825   4.530  0.00  0.00           H+0
HETATM  191  H   UNK     0      -3.790  -4.184   3.613  0.00  0.00           H+0
HETATM  192  H   UNK     0      -4.064  -2.450   3.422  0.00  0.00           H+0
HETATM  193  H   UNK     0      -3.648  -3.379   1.962  0.00  0.00           H+0
HETATM  194  H   UNK     0      -3.646  -1.341   1.574  0.00  0.00           H+0
HETATM  195  H   UNK     0      -2.274  -1.291   0.439  0.00  0.00           H+0
HETATM  196  H   UNK     0      -3.107   0.819   0.276  0.00  0.00           H+0
HETATM  197  H   UNK     0      -1.744   1.900   2.658  0.00  0.00           H+0
HETATM  198  H   UNK     0      -0.231   1.003  -0.897  0.00  0.00           H+0
HETATM  199  H   UNK     0       2.038   1.696   0.769  0.00  0.00           H+0
HETATM  200  H   UNK     0       0.493   3.849  -0.342  0.00  0.00           H+0
HETATM  201  H   UNK     0      -1.533   3.721   1.162  0.00  0.00           H+0
HETATM  202  H   UNK     0      -2.368   2.988  -0.330  0.00  0.00           H+0
HETATM  203  H   UNK     0      -1.763   4.641  -0.312  0.00  0.00           H+0
HETATM  204  H   UNK     0      -2.774   4.113  -1.989  0.00  0.00           H+0
HETATM  205  H   UNK     0      -2.793   2.572  -2.877  0.00  0.00           H+0
HETATM  206  H   UNK     0      -2.856   5.294  -3.823  0.00  0.00           H+0
HETATM  207  H   UNK     0      -0.115   5.936  -1.538  0.00  0.00           H+0
HETATM  208  H   UNK     0      -1.785   6.226  -2.313  0.00  0.00           H+0
HETATM  209  H   UNK     0       0.100   8.196  -1.431  0.00  0.00           H+0
HETATM  210  H   UNK     0      -1.215   8.453  -2.663  0.00  0.00           H+0
HETATM  211  H   UNK     0       1.602   8.447  -3.081  0.00  0.00           H+0
HETATM  212  H   UNK     0       0.318   8.463  -4.390  0.00  0.00           H+0
HETATM  213  H   UNK     0       1.371   6.398  -4.881  0.00  0.00           H+0
HETATM  214  H   UNK     0       3.494   7.704  -3.476  0.00  0.00           H+0
HETATM  215  H   UNK     0       4.382   5.479  -1.602  0.00  0.00           H+0
HETATM  216  H   UNK     0       4.785   8.329  -0.928  0.00  0.00           H+0
HETATM  217  H   UNK     0       3.194   7.455  -0.538  0.00  0.00           H+0
HETATM  218  H   UNK     0       2.901   6.031   1.465  0.00  0.00           H+0
HETATM  219  H   UNK     0       3.884   4.567   1.406  0.00  0.00           H+0
HETATM  220  H   UNK     0       5.106   5.352   3.479  0.00  0.00           H+0
HETATM  221  H   UNK     0       5.837   7.913   2.804  0.00  0.00           H+0
HETATM  222  H   UNK     0       2.076   5.236   3.401  0.00  0.00           H+0
HETATM  223  H   UNK     0       3.264   3.315   6.697  0.00  0.00           H+0
HETATM  224  H   UNK     0       4.856   5.754   5.917  0.00  0.00           H+0
HETATM  225  H   UNK     0       3.109   5.737   6.531  0.00  0.00           H+0
HETATM  226  H   UNK     0       3.962   4.534   8.356  0.00  0.00           H+0
HETATM  227  H   UNK     0       5.968   3.789   6.348  0.00  0.00           H+0
HETATM  228  H   UNK     0       4.937   2.066   3.332  0.00  0.00           H+0
HETATM  229  H   UNK     0       5.916  -0.514   4.716  0.00  0.00           H+0
HETATM  230  H   UNK     0       5.936  -1.312   2.562  0.00  0.00           H+0
HETATM  231  H   UNK     0       4.944   0.002   1.862  0.00  0.00           H+0
HETATM  232  H   UNK     0       4.188  -1.416   2.752  0.00  0.00           H+0
HETATM  233  H   UNK     0       2.976   0.066   4.111  0.00  0.00           H+0
HETATM  234  H   UNK     0       3.736  -1.119   5.203  0.00  0.00           H+0
HETATM  235  H   UNK     0       3.783   0.699   5.561  0.00  0.00           H+0
HETATM  236  H   UNK     0       7.346   2.649   3.882  0.00  0.00           H+0
HETATM  237  H   UNK     0       8.791  -1.184   1.684  0.00  0.00           H+0
HETATM  238  H   UNK     0       9.141  -0.816  -0.914  0.00  0.00           H+0
HETATM  239  H   UNK     0       7.293  -0.820  -0.981  0.00  0.00           H+0
HETATM  240  H   UNK     0       8.178  -2.239  -0.393  0.00  0.00           H+0
HETATM  241  H   UNK     0       6.170   0.791  -0.165  0.00  0.00           H+0
HETATM  242  H   UNK     0       9.159   2.720   0.081  0.00  0.00           H+0
HETATM  243  H   UNK     0       7.628   5.280  -0.348  0.00  0.00           H+0
HETATM  244  H   UNK     0       9.461   5.090  -0.339  0.00  0.00           H+0
HETATM  245  H   UNK     0      10.055   4.157   2.963  0.00  0.00           H+0
HETATM  246  H   UNK     0      10.560   5.445   1.840  0.00  0.00           H+0
HETATM  247  H   UNK     0       8.943   2.252  -2.198  0.00  0.00           H+0
HETATM  248  H   UNK     0       5.945   4.269  -2.394  0.00  0.00           H+0
HETATM  249  H   UNK     0       5.093   4.640  -4.473  0.00  0.00           H+0
HETATM  250  H   UNK     0       6.748   5.189  -5.104  0.00  0.00           H+0
HETATM  251  H   UNK     0       6.470   3.464  -4.830  0.00  0.00           H+0
HETATM  252  H   UNK     0       7.753   6.537  -2.956  0.00  0.00           H+0
HETATM  253  H   UNK     0      -2.321   3.935  -6.100  0.00  0.00           H+0
HETATM  254  H   UNK     0      -4.454   1.399  -3.875  0.00  0.00           H+0
HETATM  255  H   UNK     0      -2.949  -0.220  -4.401  0.00  0.00           H+0
HETATM  256  H   UNK     0      -2.187   1.151  -5.390  0.00  0.00           H+0
HETATM  257  H   UNK     0      -2.561  -0.153  -7.239  0.00  0.00           H+0
HETATM  258  H   UNK     0      -3.732  -2.024  -7.159  0.00  0.00           H+0
HETATM  259  H   UNK     0      -5.063   0.153  -7.781  0.00  0.00           H+0
HETATM  260  H   UNK     0      -4.168   1.679  -7.373  0.00  0.00           H+0
HETATM  261  H   UNK     0      -8.857  -0.564  -5.594  0.00  0.00           H+0
HETATM  262  H   UNK     0     -10.181  -1.434  -3.621  0.00  0.00           H+0
HETATM  263  H   UNK     0      -9.210  -2.773  -4.296  0.00  0.00           H+0
HETATM  264  H   UNK     0      -8.646  -1.840  -2.795  0.00  0.00           H+0
HETATM  265  H   UNK     0      -6.487  -1.758  -3.007  0.00  0.00           H+0
HETATM  266  H   UNK     0      -7.671   1.476  -2.324  0.00  0.00           H+0
HETATM  267  H   UNK     0      -6.049   2.147  -1.788  0.00  0.00           H+0
HETATM  268  H   UNK     0      -7.901   0.324  -0.201  0.00  0.00           H+0
HETATM  269  H   UNK     0      -6.266   3.072   2.418  0.00  0.00           H+0
HETATM  270  H   UNK     0      -4.194   3.676   1.445  0.00  0.00           H+0
HETATM  271  H   UNK     0      -4.652   3.034  -0.152  0.00  0.00           H+0
HETATM  272  H   UNK     0      -6.303   4.505  -1.652  0.00  0.00           H+0
HETATM  273  H   UNK     0      -7.481   6.757  -1.310  0.00  0.00           H+0
HETATM  274  H   UNK     0      -7.878   8.481   0.856  0.00  0.00           H+0
HETATM  275  H   UNK     0      -7.399   8.751   3.241  0.00  0.00           H+0
HETATM  276  H   UNK     0      -6.126   7.051   4.459  0.00  0.00           H+0
HETATM  277  H   UNK     0      -5.325   5.074   3.271  0.00  0.00           H+0
HETATM  278  H   UNK     0      -5.973   0.521   2.418  0.00  0.00           H+0
CONECT    1    2  148  149  150                                             
CONECT    2    1    3  151                                                  
CONECT    3    2    4   53                                                  
CONECT    4    3    5  152                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8  153  154                                             
CONECT    8    7    9  155                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   19  156                                             
CONECT   12   11   13  157  158                                             
CONECT   13   12   14   18                                                  
CONECT   14   13   15  159                                                  
CONECT   15   14   16  160                                                  
CONECT   16   15   17  161                                                  
CONECT   17   16   18  162                                                  
CONECT   18   17   13  163                                                  
CONECT   19   11   20  164                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   43  165                                             
CONECT   23   22   24  166                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39  167                                             
CONECT   27   26   28  168                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34  169                                             
CONECT   31   30   32  170  171                                             
CONECT   32   31   33  172  173                                             
CONECT   33   32   34  174  175                                             
CONECT   34   33   35   30  176                                             
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38  177  178                                             
CONECT   38   37  179  180                                                  
CONECT   39   26   40   41  181                                             
CONECT   40   39  182  183  184                                             
CONECT   41   39   42  185  186                                             
CONECT   42   41  187  188  189                                             
CONECT   43   22   44   45  190                                             
CONECT   44   43  191  192  193                                             
CONECT   45   43   46                                                       
CONECT   46   45   47  194  195                                             
CONECT   47   46   48  146  196                                             
CONECT   48   47   49  197                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   55  198                                             
CONECT   52   51   53  199                                                  
CONECT   53   52   54    3                                                  
CONECT   54   53                                                            
CONECT   55   51   56   57  200                                             
CONECT   56   55  201  202  203                                             
CONECT   57   55   58                                                       
CONECT   58   57   59  204  205                                             
CONECT   59   58   60  113  206                                             
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   66                                                  
CONECT   63   62   64  207  208                                             
CONECT   64   63   65  209  210                                             
CONECT   65   64   66  211  212                                             
CONECT   66   65   67   62  213                                             
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70  214                                                  
CONECT   70   69   71  111  215                                             
CONECT   71   70   72  216  217                                             
CONECT   72   71   73                                                       
CONECT   73   72   74  218  219                                             
CONECT   74   73   75   78  220                                             
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75  221                                                       
CONECT   78   74   79  222                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   84  223                                             
CONECT   82   81   83  224  225                                             
CONECT   83   82  226                                                       
CONECT   84   81   85  227                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88   91  228                                             
CONECT   88   87   89   90  229                                             
CONECT   89   88  230  231  232                                             
CONECT   90   88  233  234  235                                             
CONECT   91   87   92  236                                                  
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95   97                                                  
CONECT   95   94   96  237                                                  
CONECT   96   95  238  239  240                                             
CONECT   97   94   98  241                                                  
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  105  242                                             
CONECT  101  100  102  243  244                                             
CONECT  102  101  103  104                                                  
CONECT  103  102  245  246                                                  
CONECT  104  102                                                            
CONECT  105  100  106  247                                                  
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106  109  110  248                                             
CONECT  109  108  249  250  251                                             
CONECT  110  108  111  252                                                  
CONECT  111  110  112   70                                                  
CONECT  112  111                                                            
CONECT  113   59  114  253                                                  
CONECT  114  113  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114  117  121  254                                             
CONECT  117  116  118  255  256                                             
CONECT  118  117  119  120  257                                             
CONECT  119  118  258                                                       
CONECT  120  118  121  259  260                                             
CONECT  121  120  122  116                                                  
CONECT  122  121  123  124                                                  
CONECT  123  122                                                            
CONECT  124  122  125  127                                                  
CONECT  125  124  126  261                                                  
CONECT  126  125  262  263  264                                             
CONECT  127  124  128  265                                                  
CONECT  128  127  129  130                                                  
CONECT  129  128                                                            
CONECT  130  128  131  266  267                                             
CONECT  131  130  132  268                                                  
CONECT  132  131  133  134                                                  
CONECT  133  132                                                            
CONECT  134  132  135  145  269                                             
CONECT  135  134  136  270  271                                             
CONECT  136  135  137  144                                                  
CONECT  137  136  138  272                                                  
CONECT  138  137  139  273                                                  
CONECT  139  138  140  144                                                  
CONECT  140  139  141  274                                                  
CONECT  141  140  142  275                                                  
CONECT  142  141  143  276                                                  
CONECT  143  142  144  277                                                  
CONECT  144  143  136  139                                                  
CONECT  145  134  146  278                                                  
CONECT  146  145  147   47                                                  
CONECT  147  146                                                            
CONECT  148    1                                                            
CONECT  149    1                                                            
CONECT  150    1                                                            
CONECT  151    2                                                            
CONECT  152    4                                                            
CONECT  153    7                                                            
CONECT  154    7                                                            
CONECT  155    8                                                            
CONECT  156   11                                                            
CONECT  157   12                                                            
CONECT  158   12                                                            
CONECT  159   14                                                            
CONECT  160   15                                                            
CONECT  161   16                                                            
CONECT  162   17                                                            
CONECT  163   18                                                            
CONECT  164   19                                                            
CONECT  165   22                                                            
CONECT  166   23                                                            
CONECT  167   26                                                            
CONECT  168   27                                                            
CONECT  169   30                                                            
CONECT  170   31                                                            
CONECT  171   31                                                            
CONECT  172   32                                                            
CONECT  173   32                                                            
CONECT  174   33                                                            
CONECT  175   33                                                            
CONECT  176   34                                                            
CONECT  177   37                                                            
CONECT  178   37                                                            
CONECT  179   38                                                            
CONECT  180   38                                                            
CONECT  181   39                                                            
CONECT  182   40                                                            
CONECT  183   40                                                            
CONECT  184   40                                                            
CONECT  185   41                                                            
CONECT  186   41                                                            
CONECT  187   42                                                            
CONECT  188   42                                                            
CONECT  189   42                                                            
CONECT  190   43                                                            
CONECT  191   44                                                            
CONECT  192   44                                                            
CONECT  193   44                                                            
CONECT  194   46                                                            
CONECT  195   46                                                            
CONECT  196   47                                                            
CONECT  197   48                                                            
CONECT  198   51                                                            
CONECT  199   52                                                            
CONECT  200   55                                                            
CONECT  201   56                                                            
CONECT  202   56                                                            
CONECT  203   56                                                            
CONECT  204   58                                                            
CONECT  205   58                                                            
CONECT  206   59                                                            
CONECT  207   63                                                            
CONECT  208   63                                                            
CONECT  209   64                                                            
CONECT  210   64                                                            
CONECT  211   65                                                            
CONECT  212   65                                                            
CONECT  213   66                                                            
CONECT  214   69                                                            
CONECT  215   70                                                            
CONECT  216   71                                                            
CONECT  217   71                                                            
CONECT  218   73                                                            
CONECT  219   73                                                            
CONECT  220   74                                                            
CONECT  221   77                                                            
CONECT  222   78                                                            
CONECT  223   81                                                            
CONECT  224   82                                                            
CONECT  225   82                                                            
CONECT  226   83                                                            
CONECT  227   84                                                            
CONECT  228   87                                                            
CONECT  229   88                                                            
CONECT  230   89                                                            
CONECT  231   89                                                            
CONECT  232   89                                                            
CONECT  233   90                                                            
CONECT  234   90                                                            
CONECT  235   90                                                            
CONECT  236   91                                                            
CONECT  237   95                                                            
CONECT  238   96                                                            
CONECT  239   96                                                            
CONECT  240   96                                                            
CONECT  241   97                                                            
CONECT  242  100                                                            
CONECT  243  101                                                            
CONECT  244  101                                                            
CONECT  245  103                                                            
CONECT  246  103                                                            
CONECT  247  105                                                            
CONECT  248  108                                                            
CONECT  249  109                                                            
CONECT  250  109                                                            
CONECT  251  109                                                            
CONECT  252  110                                                            
CONECT  253  113                                                            
CONECT  254  116                                                            
CONECT  255  117                                                            
CONECT  256  117                                                            
CONECT  257  118                                                            
CONECT  258  119                                                            
CONECT  259  120                                                            
CONECT  260  120                                                            
CONECT  261  125                                                            
CONECT  262  126                                                            
CONECT  263  126                                                            
CONECT  264  126                                                            
CONECT  265  127                                                            
CONECT  266  130                                                            
CONECT  267  130                                                            
CONECT  268  131                                                            
CONECT  269  134                                                            
CONECT  270  135                                                            
CONECT  271  135                                                            
CONECT  272  137                                                            
CONECT  273  138                                                            
CONECT  274  140                                                            
CONECT  275  141                                                            
CONECT  276  142                                                            
CONECT  277  143                                                            
CONECT  278  145                                                            
MASTER        0    0    0    0    0    0    0    0  278    0  572    0
END

RDKit          3D

278286  0  0  0  0  0  0  0  0999 V2000
    2.5644    0.9866   -4.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4866    1.7008   -3.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    1.0179   -2.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270   -0.4192   -2.5761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -1.3504   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7827   -2.0544   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794   -1.6760   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250   -2.0922   -1.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039   -3.4047   -1.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1419   -3.7622   -2.6375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130   -4.4892   -0.4391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7900   -4.6261   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304   -4.9253   -1.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -3.9223   -2.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -4.1809   -3.7870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481   -5.4658   -4.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8848   -6.4892   -3.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3778   -6.2295   -2.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -4.2554    0.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.6280    1.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -2.4789    2.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -4.0688    3.0556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5699   -5.3685    2.7578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -6.5385    2.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -6.3531    3.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2075   -7.9028    2.4744 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0159   -8.7044    2.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -9.5011    1.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -9.5242    0.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469  -10.3410    0.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0872  -10.6531   -0.8268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779  -11.8898   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386  -12.5681    0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4281  -11.6497    1.3044 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3380  -11.6184    2.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890  -12.0612    2.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256  -11.1054    3.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298  -11.0924    4.1591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9230   -8.5830    3.6189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1459   -7.8005    4.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -9.9492    3.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506  -10.7266    4.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -3.0119    3.4073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4631   -3.3241    3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7356   -1.1193    5.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7833    0.6992    5.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3459    2.6486    3.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912   -1.1843    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1408   -0.8155   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935   -0.8197   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780   -2.2393   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1698    0.7913   -0.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588    2.7200    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282    5.2800   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4608    5.0898   -0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    4.1572    2.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    5.4447    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9431    2.2520   -2.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4813    6.7566   -1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8784    8.4809    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3992    8.7507    3.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1256    7.0514    4.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250    5.0738    3.2711 H   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

Value

Source

(3R,6S,9S,15S,18S,21S)-21-({[(2S)-1-[(1S,2S,5R,8S,10R,20S,23R,26S,27S,30S)-27-{[(2S,3S)-2-({[(1R)-2-(2-aminoacetyl)cyclopentyl](hydroxy)methylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-30-benzyl-14,36-diethylidene-7,10,16,19,22,28,31,34,37,39-decahydroxy-20-[(1H-indol-3-yl)methyl]-2,26-dimethyl-13-oxo-3,25-dithia-6,12,15,18,21,29,32,35,38,40-decaazatricyclo[21.15.2.0,]tetraconta-6,15,18,21,28,31,34,37,39-nonaene-5-carbonyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-12-ethylidene-5,8,11,14,17,20-hexahydroxy-15-[(C-hydroxycarbonimidoyl)methyl]-6-(hydroxymethyl)-18-methyl-9-(propan-2-yl)-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaene-3-carboxylate

Generator

Chemical Formula

C₉₅H₁₃₁N₂₃O₂₆S₃

Average Mass

2107.4100 Da

Monoisotopic Mass

2105.87977 Da

IUPAC Name

(3R,6S,9S,12Z,15S,18S,21S)-21-[(2S)-1-[(1S,2S,5R,8S,10R,14Z,20S,23R,26S,27S,30S,36Z)-27-[(2S,3S)-2-{[(1R,2R)-2-(2-aminoacetyl)cyclopentyl]formamido}-3-methylpentanamido]-30-benzyl-14,36-diethylidene-10-hydroxy-20-[(1H-indol-3-yl)methyl]-2,26-dimethyl-7,13,16,19,22,28,31,34,37,39-decaoxo-3,25-dithia-6,12,15,18,21,29,32,35,38,40-decaazatricyclo[21.15.2.0^{8,12}]tetracontane-5-carbonyl]pyrrolidine-2-amido]-15-(carbamoylmethyl)-12-ethylidene-6-(hydroxymethyl)-18-methyl-5,8,11,14,17,20-hexaoxo-9-(propan-2-yl)-1-thia-4,7,10,13,16,19-hexaazacyclodocosane-3-carboxylic acid

Traditional Name

(3R,6S,9S,12Z,15S,18S,21S)-21-[(2S)-1-[(1S,2S,5R,8S,10R,14Z,20S,23R,26S,27S,30S,36Z)-27-[(2S,3S)-2-{[(1R,2R)-2-(2-aminoacetyl)cyclopentyl]formamido}-3-methylpentanamido]-30-benzyl-14,36-diethylidene-10-hydroxy-20-(1H-indol-3-ylmethyl)-2,26-dimethyl-7,13,16,19,22,28,31,34,37,39-decaoxo-3,25-dithia-6,12,15,18,21,29,32,35,38,40-decaazatricyclo[21.15.2.0^{8,12}]tetracontane-5-carbonyl]pyrrolidine-2-amido]-15-(carbamoylmethyl)-12-ethylidene-6-(hydroxymethyl)-9-isopropyl-18-methyl-5,8,11,14,17,20-hexaoxo-1-thia-4,7,10,13,16,19-hexaazacyclodocosane-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCC1C(=O)CN)C(=O)N[C@@H]1[C@H](C)SC[C@@H]2NC(=O)[C@H](NC(=O)C(NC(=O)CNC(=O)[C@H](CC3=CC=CC=C3)NC1=O)=CC)[C@H](C)SC[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(NC(=O)CNC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC2=O)=CC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC1=O)=CC)C(C)C)C(O)=O

InChI Identifier

InChI=1S/C95H131N23O26S3/c1-11-45(7)74(114-78(126)54-26-20-25-53(54)69(121)34-96)90(138)116-76-48(10)146-42-64-86(134)106-60(31-50-35-98-58-27-19-18-24-52(50)58)80(128)100-37-72(124)103-57(14-4)93(141)118-38-51(120)32-68(118)88(136)111-65(43-147-47(9)75(92(140)110-64)115-81(129)55(12-2)102-71(123)36-99-79(127)59(107-91(76)139)30-49-22-16-15-17-23-49)94(142)117-29-21-28-67(117)87(135)109-63-40-145-41-66(95(143)144)112-84(132)62(39-119)108-89(137)73(44(5)6)113-82(130)56(13-3)104-83(131)61(33-70(97)122)105-77(125)46(8)101-85(63)133/h12-19,22-24,27,35,44-48,51,53-54,59-68,73-76,98,119-120H,11,20-21,25-26,28-34,36-43,96H2,1-10H3,(H2,97,122)(H,99,127)(H,100,128)(H,101,133)(H,102,123)(H,103,124)(H,104,131)(H,105,125)(H,106,134)(H,107,139)(H,108,137)(H,109,135)(H,110,140)(H,111,136)(H,112,132)(H,113,130)(H,114,126)(H,115,129)(H,116,138)(H,143,144)/t45-,46-,47-,48-,51+,53?,54+,59-,60-,61-,62-,63+,64-,65-,66-,67-,68-,73-,74-,75+,76+/m0/s1

InChI Key

NFKAZFDQELSTCL-ZOSKEMBGSA-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
Saccharopolyspora cebuensis	NPAtlas	30843641

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	-11	ChemAxon
pKa (Strongest Acidic)	3.1	ChemAxon
pKa (Strongest Basic)	7.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	744.15 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	533.02 m³·mol⁻¹	ChemAxon
Polarizability	213.26 Å³	ChemAxon
Number of Rings	9	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

NPA025668

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682147

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Moon K, Xu F, Seyedsayamdost MR: Cebulantin, a Cryptic Lanthipeptide Antibiotic Uncovered Using Bioactivity-Coupled HiTES. Angew Chem Int Ed Engl. 2019 Apr 23;58(18):5973-5977. doi: 10.1002/anie.201901342. Epub 2019 Mar 28. [PubMed:30843641 ]

Showing NP-Card for Cebulantin (NP0019343)

MOL for NP0019343 (Cebulantin)

3D MOL for NP0019343 (Cebulantin)

3D SDF for NP0019343 (Cebulantin)

3D-SDF for NP0019343 (Cebulantin)

PDB for NP0019343 (Cebulantin)

3D PDB for NP0019343 (Cebulantin)

SMILES for NP0019343 (Cebulantin)

INCHI for NP0019343 (Cebulantin)

Structure for NP0019343 (Cebulantin)

3D Structure for NP0019343 (Cebulantin)