NP-MRD: Showing NP-Card for Cystobactamid 877-2 (NP0016806)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 01:41:52 UTC

Updated at

2021-07-15 17:23:44 UTC

NP-MRD ID

NP0016806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cystobactamid 877-2

Provided By

NPAtlas

Description

Cystobactamid 877-2 is found in Myxococcus. Based on a literature review very few articles have been published on 4-{[(3-ethoxy-2-hydroxy-4-{4-[(2S,3R)-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(C-hydroxycarbonimidoyl)-3-methoxypropanamido]benzamido}phenyl)(hydroxy)methylidene]amino}-3-methoxybenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107233D          

103107  0  0  0  0            999 V2000
   -4.7959    4.1434    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    3.8996    1.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8366    2.5821    2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.6568    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    0.8264    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    0.8819    0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1980    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.2632   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.2379    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.4722    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.3230    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.5691   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8034   -0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8800   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -0.7378   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.1743   -0.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4646   -1.2291   -1.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.3004   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -1.3745   -3.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -1.2610   -2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -0.0750   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.0265   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693   -1.0409   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744   -0.9567   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7464    0.3002    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    1.3658   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797    0.3006    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -0.4710    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099   -0.5391    3.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    0.1456    3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779    0.0386    4.6513 N   0  3  0  0  0  4  0  0  0  0  0  0
   15.0434   -0.6687    5.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5607    0.7091    4.6805 O   0  5  0  0  0  1  0  0  0  0  0  0
   14.8324    0.8808    2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9676    0.9568    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -2.2618   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -2.3288   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.0984    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7252    1.1447    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.8186   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2438    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.8583    2.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.2764    2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -1.2641   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.1199   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153   -0.0659   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034   -0.1292   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053    0.7097    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9514    0.6589    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.3649    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4872   -0.3234   -0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8674   -0.4792   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9108    0.1106   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2489   -0.1094   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5796   -0.9240   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9409   -1.1865   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9315   -0.6516   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1690   -2.0668   -2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5314   -1.5548   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2245   -1.3637   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1468   -1.9517   -2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2402   -2.8304   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    1.5668    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100    2.4482    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    5.1878    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    3.4349   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    4.0414    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    4.1989    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    4.5861    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.6853    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.1708    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.8774    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.9925    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.1467    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -1.2044   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    0.7464   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.9352   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -1.8090    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291   -1.0255    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059   -1.1150    4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7647    1.4177    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364    1.5494    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.0692   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440   -3.2511   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.2017    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    1.9692    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    2.9026   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    1.4512   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.9188    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.6001    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.9516   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.6863   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -0.7320   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1675   -0.8354   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7847   -0.8948   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7297    0.7827    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0293    0.4006    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8486   -3.0454   -2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7874   -2.2417   -2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060   -2.3035   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9781   -3.6159   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2697   -3.3596   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    2.4973    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 12 44  1  0  0  0  0
 44 45  2  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 48 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63  4  1  0  0  0  0
 45  9  1  0  0  0  0
 60 52  1  0  0  0  0
 37 20  1  0  0  0  0
 35 27  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  2 68  1  0  0  0  0
  2 69  1  0  0  0  0
  6 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 13 73  1  0  0  0  0
 16 74  1  1  0  0  0
 17 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 77  1  0  0  0  0
 24 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  1  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 42 89  1  0  0  0  0
 42 90  1  0  0  0  0
 44 91  1  0  0  0  0
 45 92  1  0  0  0  0
 46 93  1  0  0  0  0
 47 94  1  0  0  0  0
 51 95  1  0  0  0  0
 53 96  1  0  0  0  0
 54 97  1  0  0  0  0
 58 98  1  0  0  0  0
 59 99  1  0  0  0  0
 62100  1  0  0  0  0
 62101  1  0  0  0  0
 62102  1  0  0  0  0
 64103  1  0  0  0  0
M  CHG  2  31   1  33  -1
M  END

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -4.7959    4.1434    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    3.8996    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366    2.5821    2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.6568    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    0.8264    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    0.8819    0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1980    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.2632   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.2379    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.4722    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.3230    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.5691   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8034   -0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8800   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -0.7378   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.1743   -0.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4646   -1.2291   -1.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.3004   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -1.3745   -3.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -1.2610   -2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -0.0750   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.0265   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693   -1.0409   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744   -0.9567   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7464    0.3002    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    1.3658   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797    0.3006    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -0.4710    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099   -0.5391    3.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    0.1456    3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779    0.0386    4.6513 N   0  0  0  0  0  4  0  0  0  0  0  0
   15.0434   -0.6687    5.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5607    0.7091    4.6805 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.8324    0.8808    2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9676    0.9568    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -2.2618   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -2.3288   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.0984    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7252    1.1447    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.8186   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2438    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.8583    2.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.2764    2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -1.2641   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.1199   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153   -0.0659   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034   -0.1292   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053    0.7097    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9514    0.6589    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.3649    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4872   -0.3234   -0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8674   -0.4792   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9108    0.1106   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2489   -0.1094   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5796   -0.9240   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9409   -1.1865   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9315   -0.6516   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1690   -2.0668   -2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5314   -1.5548   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2245   -1.3637   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1468   -1.9517   -2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2402   -2.8304   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    1.5668    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100    2.4482    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    5.1878    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    3.4349   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    4.0414    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    4.1989    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    4.5861    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.6853    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.1708    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.8774    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.9925    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.1467    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -1.2044   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    0.7464   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.9352   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -1.8090    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291   -1.0255    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059   -1.1150    4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7647    1.4177    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364    1.5494    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.0692   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440   -3.2511   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.2017    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    1.9692    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    2.9026   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    1.4512   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.9188    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.6001    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.9516   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.6863   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -0.7320   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1675   -0.8354   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7847   -0.8948   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7297    0.7827    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0293    0.4006    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8486   -3.0454   -2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7874   -2.2417   -2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060   -2.3035   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9781   -3.6159   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2697   -3.3596   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    2.4973    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  2  0
 23 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  1  0
 44 45  2  0
  5 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 55 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 48 63  2  0
 63 64  1  0
 63  4  1  0
 45  9  1  0
 60 52  1  0
 37 20  1  0
 35 27  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  6 70  1  0
 10 71  1  0
 11 72  1  0
 13 73  1  0
 16 74  1  1
 17 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 28 79  1  0
 29 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  1
 40 86  1  0
 40 87  1  0
 40 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 51 95  1  0
 53 96  1  0
 54 97  1  0
 58 98  1  0
 59 99  1  0
 62100  1  0
 62101  1  0
 62102  1  0
 64103  1  0
M  CHG  2  31   1  33  -1
M  END


  Mrv1652307042107233D          

103107  0  0  0  0            999 V2000
   -4.7959    4.1434    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    3.8996    1.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8366    2.5821    2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.6568    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    0.8264    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    0.8819    0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1980    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.2632   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.2379    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.4722    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.3230    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.5691   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8034   -0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8800   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -0.7378   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.1743   -0.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4646   -1.2291   -1.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.3004   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -1.3745   -3.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -1.2610   -2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -0.0750   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.0265   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693   -1.0409   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744   -0.9567   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7464    0.3002    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    1.3658   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797    0.3006    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -0.4710    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099   -0.5391    3.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    0.1456    3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779    0.0386    4.6513 N   0  3  0  0  0  4  0  0  0  0  0  0
   15.0434   -0.6687    5.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5607    0.7091    4.6805 O   0  5  0  0  0  1  0  0  0  0  0  0
   14.8324    0.8808    2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9676    0.9568    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -2.2618   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -2.3288   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.0984    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7252    1.1447    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.8186   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2438    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.8583    2.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.2764    2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -1.2641   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.1199   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153   -0.0659   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034   -0.1292   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053    0.7097    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9514    0.6589    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.3649    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4872   -0.3234   -0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8674   -0.4792   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9108    0.1106   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2489   -0.1094   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5796   -0.9240   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9409   -1.1865   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9315   -0.6516   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1690   -2.0668   -2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5314   -1.5548   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2245   -1.3637   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1468   -1.9517   -2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2402   -2.8304   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    1.5668    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100    2.4482    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    5.1878    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    3.4349   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    4.0414    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    4.1989    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    4.5861    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.6853    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.1708    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.8774    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.9925    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.1467    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -1.2044   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    0.7464   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.9352   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -1.8090    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291   -1.0255    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059   -1.1150    4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7647    1.4177    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364    1.5494    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.0692   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440   -3.2511   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.2017    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    1.9692    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    2.9026   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    1.4512   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.9188    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.6001    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.9516   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.6863   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -0.7320   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1675   -0.8354   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7847   -0.8948   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7297    0.7827    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0293    0.4006    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8486   -3.0454   -2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7874   -2.2417   -2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060   -2.3035   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9781   -3.6159   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2697   -3.3596   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    2.4973    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  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
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 23 36  1  0  0  0  0
 36 37  2  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 12 44  1  0  0  0  0
 44 45  2  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 55 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 48 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63  4  1  0  0  0  0
 45  9  1  0  0  0  0
 60 52  1  0  0  0  0
 37 20  1  0  0  0  0
 35 27  1  0  0  0  0
  1 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  2 68  1  0  0  0  0
  2 69  1  0  0  0  0
  6 70  1  0  0  0  0
 10 71  1  0  0  0  0
 11 72  1  0  0  0  0
 13 73  1  0  0  0  0
 16 74  1  1  0  0  0
 17 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 77  1  0  0  0  0
 24 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 85  1  1  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 42 89  1  0  0  0  0
 42 90  1  0  0  0  0
 44 91  1  0  0  0  0
 45 92  1  0  0  0  0
 46 93  1  0  0  0  0
 47 94  1  0  0  0  0
 51 95  1  0  0  0  0
 53 96  1  0  0  0  0
 54 97  1  0  0  0  0
 58 98  1  0  0  0  0
 59 99  1  0  0  0  0
 62100  1  0  0  0  0
 62101  1  0  0  0  0
 62102  1  0  0  0  0
 64103  1  0  0  0  0
M  CHG  2  31   1  33  -1
M  END
> <DATABASE_ID>
NP0016806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C([H])=C(N([H])C(=O)C2=C(O[H])C(OC([H])([H])C([H])([H])[H])=C(N([H])C(=O)C3=C([H])C([H])=C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C4=C([H])C([H])=C(N([H])C(=O)C5=C([H])C([H])=C(C([H])=C5[H])[N+]([O-])=O)C([H])=C4[H])[C@@]([H])(OC([H])([H])[H])C(=O)N([H])[H])C([H])=C3[H])C([H])=C2[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H39N7O14/c1-4-64-35-31(20-18-29(34(35)51)41(56)47-30-19-11-25(43(58)59)21-32(30)62-2)48-39(54)22-5-14-27(15-6-22)46-42(57)33(36(63-3)37(44)52)49-40(55)23-7-12-26(13-8-23)45-38(53)24-9-16-28(17-10-24)50(60)61/h5-21,33,36,51H,4H2,1-3H3,(H2,44,52)(H,45,53)(H,46,57)(H,47,56)(H,48,54)(H,49,55)(H,58,59)/t33-,36+/m0/s1

> <INCHI_KEY>
NZOHTAUQQNHHDZ-MSEJLTFDSA-N

> <FORMULA>
C43H39N7O14

> <MOLECULAR_WEIGHT>
877.82

> <EXACT_MASS>
877.255498964

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
90.82535304596946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(4-{[(1S,2R)-2-carbamoyl-1-{[4-({4-[(4-carboxy-2-methoxyphenyl)carbamoyl]-2-ethoxy-3-hydroxyphenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenyl}nitro)-lambda1-oxidanyl

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.618946759666666

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.121878001364525

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9426142437606044

> <JCHEM_PKA_STRONGEST_BASIC>
-5.425192830662387

> <JCHEM_POLAR_SURFACE_AREA>
316.95000000000005

> <JCHEM_REFRACTIVITY>
232.66899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(4-{[(1S,2R)-2-carbamoyl-1-{[4-({4-[(4-carboxy-2-methoxyphenyl)carbamoyl]-2-ethoxy-3-hydroxyphenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenylnitro}-lambda1-oxidanyl

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -4.7959    4.1434    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    3.8996    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366    2.5821    2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.6568    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    0.8264    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    0.8819    0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1980    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.2632   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.2379    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.4722    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.3230    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.5691   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8034   -0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8800   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -0.7378   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.1743   -0.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4646   -1.2291   -1.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.3004   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -1.3745   -3.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -1.2610   -2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -0.0750   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.0265   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693   -1.0409   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744   -0.9567   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7464    0.3002    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    1.3658   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797    0.3006    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -0.4710    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099   -0.5391    3.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    0.1456    3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779    0.0386    4.6513 N   0  0  0  0  0  4  0  0  0  0  0  0
   15.0434   -0.6687    5.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5607    0.7091    4.6805 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.8324    0.8808    2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9676    0.9568    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -2.2618   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -2.3288   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.0984    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7252    1.1447    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.8186   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2438    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.8583    2.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.2764    2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -1.2641   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.1199   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153   -0.0659   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034   -0.1292   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053    0.7097    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9514    0.6589    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.3649    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4872   -0.3234   -0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8674   -0.4792   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9108    0.1106   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2489   -0.1094   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5796   -0.9240   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9409   -1.1865   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9315   -0.6516   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1690   -2.0668   -2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5314   -1.5548   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2245   -1.3637   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1468   -1.9517   -2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2402   -2.8304   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    1.5668    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100    2.4482    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    5.1878    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    3.4349   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    4.0414    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    4.1989    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    4.5861    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.6853    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.1708    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.8774    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.9925    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.1467    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -1.2044   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    0.7464   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.9352   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -1.8090    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291   -1.0255    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059   -1.1150    4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7647    1.4177    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364    1.5494    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.0692   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440   -3.2511   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.2017    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    1.9692    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    2.9026   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    1.4512   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.9188    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.6001    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.9516   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.6863   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -0.7320   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1675   -0.8354   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7847   -0.8948   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7297    0.7827    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0293    0.4006    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8486   -3.0454   -2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7874   -2.2417   -2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060   -2.3035   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9781   -3.6159   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2697   -3.3596   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    2.4973    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  2  0
 23 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  1  0
 44 45  2  0
  5 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 55 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 48 63  2  0
 63 64  1  0
 63  4  1  0
 45  9  1  0
 60 52  1  0
 37 20  1  0
 35 27  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  6 70  1  0
 10 71  1  0
 11 72  1  0
 13 73  1  0
 16 74  1  1
 17 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 28 79  1  0
 29 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  1
 40 86  1  0
 40 87  1  0
 40 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 51 95  1  0
 53 96  1  0
 54 97  1  0
 58 98  1  0
 59 99  1  0
 62100  1  0
 62101  1  0
 62102  1  0
 64103  1  0
M  CHG  2  31   1  33  -1
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      -4.796   4.143   0.666  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.673   3.900   1.845  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.837   2.582   2.293  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.449   1.657   1.455  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.645   0.826   0.669  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.248   0.882   0.651  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.486  -0.198   0.140  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.089  -1.263  -0.261  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.042  -0.238   0.011  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.158   0.472   0.801  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.167   0.323   0.702  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.778  -0.569  -0.219  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.141  -0.803  -0.084  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.141  -0.880  -1.019  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.005  -0.738  -2.229  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.575  -1.174  -0.516  0.00  0.00           C+0
HETATM   17  N   UNK     0       5.465  -1.229  -1.457  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.180  -1.300  -2.689  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.687  -1.375  -3.794  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.664  -1.261  -2.412  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.367  -0.075  -2.478  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.618  -0.027  -1.828  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.169  -1.041  -1.153  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.274  -0.957  -0.243  0.00  0.00           N+0
HETATM   25  C   UNK     0      11.746   0.300   0.302  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.248   1.366  -0.075  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.780   0.301   1.281  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.466  -0.471   2.441  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.310  -0.539   3.512  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.512   0.146   3.502  0.00  0.00           C+0
HETATM   31  N   UNK     0      15.378   0.039   4.651  0.00  0.00           N+1
HETATM   32  O   UNK     0      15.043  -0.669   5.618  0.00  0.00           O+0
HETATM   33  O   UNK     0      16.561   0.709   4.681  0.00  0.00           O-1
HETATM   34  C   UNK     0      14.832   0.881   2.412  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.968   0.957   1.308  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.435  -2.262  -1.112  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.196  -2.329  -1.751  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.887  -0.098   0.561  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.725   1.145   0.021  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.835   1.819  -0.336  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.347  -0.244   1.865  0.00  0.00           C+0
HETATM   42  N   UNK     0       3.618   0.858   2.426  0.00  0.00           N+0
HETATM   43  O   UNK     0       4.462  -1.276   2.564  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.083  -1.264  -1.010  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.452  -1.120  -0.916  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.315  -0.066  -0.143  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.703  -0.129  -0.172  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.505   0.710   0.619  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.951   0.659   0.505  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.741   1.365   1.120  0.00  0.00           O+0
HETATM   51  N   UNK     0     -10.487  -0.323  -0.437  0.00  0.00           N+0
HETATM   52  C   UNK     0     -11.867  -0.479  -0.665  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.911   0.111  -0.041  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.249  -0.109  -0.419  0.00  0.00           C+0
HETATM   55  C   UNK     0     -14.580  -0.924  -1.428  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.941  -1.187  -1.913  0.00  0.00           C+0
HETATM   57  O   UNK     0     -16.931  -0.652  -1.406  0.00  0.00           O+0
HETATM   58  O   UNK     0     -16.169  -2.067  -2.988  0.00  0.00           O+0
HETATM   59  C   UNK     0     -13.531  -1.555  -2.098  0.00  0.00           C+0
HETATM   60  C   UNK     0     -12.225  -1.364  -1.760  0.00  0.00           C+0
HETATM   61  O   UNK     0     -11.147  -1.952  -2.381  0.00  0.00           O+0
HETATM   62  C   UNK     0     -11.240  -2.830  -3.442  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.817   1.567   1.402  0.00  0.00           C+0
HETATM   64  O   UNK     0      -8.510   2.448   2.237  0.00  0.00           O+0
HETATM   65  H   UNK     0      -4.908   5.188   0.275  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.016   3.435  -0.151  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.716   4.041   0.965  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.744   4.199   1.519  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.423   4.586   2.679  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.661   1.685   1.012  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.631   1.171   1.513  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.884   0.877   1.312  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.444  -0.993   0.942  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.402  -2.147   0.041  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.547  -1.204  -0.683  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.954   0.746  -2.996  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.175   0.935  -1.905  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.757  -1.809   0.053  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.529  -1.026   2.474  0.00  0.00           H+0
HETATM   80  H   UNK     0      13.106  -1.115   4.414  0.00  0.00           H+0
HETATM   81  H   UNK     0      15.765   1.418   2.371  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.236   1.549   0.454  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.870  -3.069  -0.572  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.644  -3.251  -1.734  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.042  -0.202   0.671  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.603   1.969   0.440  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.458   2.903  -0.574  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.330   1.451  -1.264  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.514   0.919   3.482  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.182   1.600   1.831  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.366  -1.952  -1.725  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.107  -1.686  -1.544  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.826  -0.732  -0.802  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.168  -0.835  -0.814  0.00  0.00           H+0
HETATM   95  H   UNK     0      -9.785  -0.895  -0.930  0.00  0.00           H+0
HETATM   96  H   UNK     0     -12.730   0.783   0.796  0.00  0.00           H+0
HETATM   97  H   UNK     0     -15.029   0.401   0.130  0.00  0.00           H+0
HETATM   98  H   UNK     0     -15.849  -3.045  -2.983  0.00  0.00           H+0
HETATM   99  H   UNK     0     -13.787  -2.242  -2.922  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.506  -2.304  -4.377  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.978  -3.616  -3.202  0.00  0.00           H+0
HETATM  102  H   UNK     0     -10.270  -3.360  -3.623  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.472   2.497   2.306  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   68   69                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   63                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7   70                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   45                                                  
CONECT   10    9   11   71                                                  
CONECT   11   10   12   72                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   73                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   38   74                                             
CONECT   17   16   18   75                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   37                                                  
CONECT   21   20   22   76                                                  
CONECT   22   21   23   77                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   78                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29   79                                                  
CONECT   29   28   30   80                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   81                                                  
CONECT   35   34   27   82                                                  
CONECT   36   23   37   83                                                  
CONECT   37   36   20   84                                                  
CONECT   38   16   39   41   85                                             
CONECT   39   38   40                                                       
CONECT   40   39   86   87   88                                             
CONECT   41   38   42   43                                                  
CONECT   42   41   89   90                                                  
CONECT   43   41                                                            
CONECT   44   12   45   91                                                  
CONECT   45   44    9   92                                                  
CONECT   46    5   47   93                                                  
CONECT   47   46   48   94                                                  
CONECT   48   47   49   63                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   95                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54   96                                                  
CONECT   54   53   55   97                                                  
CONECT   55   54   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   98                                                       
CONECT   59   55   60   99                                                  
CONECT   60   59   61   52                                                  
CONECT   61   60   62                                                       
CONECT   62   61  100  101  102                                             
CONECT   63   48   64    4                                                  
CONECT   64   63  103                                                       
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    2                                                            
CONECT   70    6                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   13                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   51                                                            
CONECT   96   53                                                            
CONECT   97   54                                                            
CONECT   98   58                                                            
CONECT   99   59                                                            
CONECT  100   62                                                            
CONECT  101   62                                                            
CONECT  102   62                                                            
CONECT  103   64                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -4.7959    4.1434    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6735    3.8996    1.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8366    2.5821    2.2925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.6568    1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6451    0.8264    0.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481    0.8819    0.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859   -0.1980    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0894   -1.2632   -0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424   -0.2379    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1582    0.4722    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1669    0.3230    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.5691   -0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -0.8034   -0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -0.8800   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -0.7378   -2.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5746   -1.1743   -0.5156 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4646   -1.2291   -1.4569 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -1.3004   -2.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6867   -1.3745   -3.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6642   -1.2610   -2.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665   -0.0750   -2.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6176   -0.0265   -1.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1693   -1.0409   -1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2744   -0.9567   -0.2430 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7464    0.3002    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    1.3658   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797    0.3006    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -0.4710    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099   -0.5391    3.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    0.1456    3.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779    0.0386    4.6513 N   0  0  0  0  0  4  0  0  0  0  0  0
   15.0434   -0.6687    5.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5607    0.7091    4.6805 O   0  0  0  0  0  1  0  0  0  0  0  0
   14.8324    0.8808    2.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9676    0.9568    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -2.2618   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1963   -2.3288   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866   -0.0984    0.5605 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7252    1.1447    0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.8186   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3467   -0.2438    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    0.8583    2.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.2764    2.5643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833   -1.2641   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -1.1199   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3153   -0.0659   -0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7034   -0.1292   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5053    0.7097    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9514    0.6589    0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7406    1.3649    1.1197 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4872   -0.3234   -0.4370 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8674   -0.4792   -0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9108    0.1106   -0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2489   -0.1094   -0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5796   -0.9240   -1.4276 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9409   -1.1865   -1.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9315   -0.6516   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1690   -2.0668   -2.9883 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5314   -1.5548   -2.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2245   -1.3637   -1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1468   -1.9517   -2.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2402   -2.8304   -3.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8173    1.5668    1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5100    2.4482    2.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081    5.1878    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    3.4349   -0.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162    4.0414    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    4.1989    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4234    4.5861    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.6853    1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    1.1708    1.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.8774    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -0.9925    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025   -2.1467    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5465   -1.2044   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9539    0.7464   -2.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755    0.9352   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -1.8090    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291   -1.0255    2.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059   -1.1150    4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7647    1.4177    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2364    1.5494    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8704   -3.0692   -0.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6440   -3.2511   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422   -0.2017    0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    1.9692    0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4582    2.9026   -0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3298    1.4512   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5141    0.9188    3.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    1.6001    1.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.9516   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065   -1.6863   -1.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8256   -0.7320   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1675   -0.8354   -0.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7847   -0.8948   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7297    0.7827    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0293    0.4006    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8486   -3.0454   -2.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7874   -2.2417   -2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060   -2.3035   -4.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9781   -3.6159   -3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2697   -3.3596   -3.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4723    2.4973    2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 30 34  1  0
 34 35  2  0
 23 36  1  0
 36 37  2  0
 16 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  2  0
 12 44  1  0
 44 45  2  0
  5 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 55 59  1  0
 59 60  2  0
 60 61  1  0
 61 62  1  0
 48 63  2  0
 63 64  1  0
 63  4  1  0
 45  9  1  0
 60 52  1  0
 37 20  1  0
 35 27  1  0
  1 65  1  0
  1 66  1  0
  1 67  1  0
  2 68  1  0
  2 69  1  0
  6 70  1  0
 10 71  1  0
 11 72  1  0
 13 73  1  0
 16 74  1  1
 17 75  1  0
 21 76  1  0
 22 77  1  0
 24 78  1  0
 28 79  1  0
 29 80  1  0
 34 81  1  0
 35 82  1  0
 36 83  1  0
 37 84  1  0
 38 85  1  1
 40 86  1  0
 40 87  1  0
 40 88  1  0
 42 89  1  0
 42 90  1  0
 44 91  1  0
 45 92  1  0
 46 93  1  0
 47 94  1  0
 51 95  1  0
 53 96  1  0
 54 97  1  0
 58 98  1  0
 59 99  1  0
 62100  1  0
 62101  1  0
 62102  1  0
 64103  1  0
M  CHG  2  31   1  33  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
4-{[(3-ethoxy-2-hydroxy-4-{4-[(2S,3R)-2-[(4-{[hydroxy(4-nitrophenyl)methylidene]amino}phenyl)formamido]-3-(C-hydroxycarbonimidoyl)-3-methoxypropanamido]benzamido}phenyl)(hydroxy)methylidene]amino}-3-methoxybenzoate	Generator

Chemical Formula

C₄₃H₃₉N₇O₁₄

Average Mass

877.8200 Da

Monoisotopic Mass

877.25550 Da

IUPAC Name

({4-[(4-{[(1S,2R)-2-carbamoyl-1-{[4-({4-[(4-carboxy-2-methoxyphenyl)carbamoyl]-2-ethoxy-3-hydroxyphenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenyl}nitro)-lambda1-oxidanyl

Traditional Name

{4-[(4-{[(1S,2R)-2-carbamoyl-1-{[4-({4-[(4-carboxy-2-methoxyphenyl)carbamoyl]-2-ethoxy-3-hydroxyphenyl}carbamoyl)phenyl]carbamoyl}-2-methoxyethyl]carbamoyl}phenyl)carbamoyl]phenylnitro}-lambda1-oxidanyl

CAS Registry Number

Not Available

SMILES

CCOC1=C(NC(=O)C2=CC=C(NC(=O)[C@@H](NC(=O)C3=CC=C(NC(=O)C4=CC=C(C=C4)[N+]([O-])=O)C=C3)[C@@H](OC)C(N)=O)C=C2)C=CC(C(=O)NC2=C(OC)C=C(C=C2)C(O)=O)=C1O

InChI Identifier

InChI=1S/C43H39N7O14/c1-4-64-35-31(20-18-29(34(35)51)41(56)47-30-19-11-25(43(58)59)21-32(30)62-2)48-39(54)22-5-14-27(15-6-22)46-42(57)33(36(63-3)37(44)52)49-40(55)23-7-12-26(13-8-23)45-38(53)24-9-16-28(17-10-24)50(60)61/h5-21,33,36,51H,4H2,1-3H3,(H2,44,52)(H,45,53)(H,46,57)(H,47,56)(H,48,54)(H,49,55)(H,58,59)/t33-,36+/m0/s1

InChI Key

NZOHTAUQQNHHDZ-MSEJLTFDSA-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
Myxococcus	NPAtlas	28730677

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	3.65	ALOGPS
logP	3.62	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	316.95 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	232.67 m³·mol⁻¹	ChemAxon
Polarizability	90.83 Å³	ChemAxon
Number of Rings	5	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

NPA028529

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

146684632

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cystobactamid 877-2 (NP0016806)

MOL for NP0016806 (Cystobactamid 877-2)

3D MOL for NP0016806 (Cystobactamid 877-2)

3D SDF for NP0016806 (Cystobactamid 877-2)

3D-SDF for NP0016806 (Cystobactamid 877-2)

PDB for NP0016806 (Cystobactamid 877-2)

3D PDB for NP0016806 (Cystobactamid 877-2)

SMILES for NP0016806 (Cystobactamid 877-2)

INCHI for NP0016806 (Cystobactamid 877-2)

Structure for NP0016806 (Cystobactamid 877-2)

3D Structure for NP0016806 (Cystobactamid 877-2)