NP-MRD: Showing NP-Card for MBJ-0038 (NP0042764)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-21 00:20:36 UTC

Updated at

2021-06-30 00:18:02 UTC

NP-MRD ID

NP0042764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

MBJ-0038

Provided By

JEOL Database JEOL Logo

Description

MBJ-0038 is found in Chaetomium sp. f24230. MBJ-0038 was first documented in 2013 (Kawahara, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102203D          

 96104  0  0  0  0            999 V2000
    4.5793    4.0718   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    3.9670   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2408   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    3.0538   -0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7185    3.4885   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.5842   -0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1547    1.4959    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    0.5232    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.7818    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0768   -1.9652    1.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304   -2.9093    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -3.3264    0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -4.3926    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -3.3405   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3240   -4.7291   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2750   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.6766   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8022   -2.5363   -2.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2476   -2.8412   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.9208   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -2.5942   -1.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -3.9429   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -5.0004   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -6.2920   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -6.5145   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -5.4456   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.1315   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.8003    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.7736    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.0871    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.8583   -0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7682    0.2265   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.0074   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.5817   -1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848    1.5177   -1.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3073    1.7988   -3.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    3.0905   -2.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972    3.7682   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    5.0800   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    6.0328   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    5.4029   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    6.7134   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    4.4227   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    4.8821    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    3.0728   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.0125    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    2.7798   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    2.6732   -2.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3041    3.8478   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.1275   -0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    4.7321   -2.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    5.8362   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    3.5185   -4.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    5.1191   -4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    3.6693   -4.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    2.7325   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    3.7183   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    4.5372   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    2.8837   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    3.3888    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    1.0714   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    1.0466   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    2.3314    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    0.6589    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.9028   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.7604    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -4.4404    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -5.3718    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.2071    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -3.0213   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -5.2145   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.6717   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -5.3881   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.1809   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.6904   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -3.2158   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.5220   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.8451   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -2.1695   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -4.8318   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -7.1356   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -7.5284   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -5.6363   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.9003    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.8621   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.5914   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.5302   -3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    6.8649   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    6.6946    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    4.1768    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    2.1053    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    2.0949    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.0074    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.2435   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    5.1498   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    5.8126   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 28  1  0  0  0  0
  4  3  1  0  0  0  0
 20 19  2  0  0  0  0
  3  2  2  0  0  0  0
 27 26  2  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  2 51  1  0  0  0  0
 31 29  1  1  0  0  0
 51 49  1  0  0  0  0
 16 17  1  0  0  0  0
 51 52  1  0  0  0  0
 16 31  1  0  0  0  0
 49 50  2  0  0  0  0
 19 27  1  0  0  0  0
 49 48  1  0  0  0  0
 48 34  1  0  0  0  0
 26 25  1  0  0  0  0
 22 21  1  0  0  0  0
 25 24  2  0  0  0  0
 48 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 47  1  0  0  0  0
 38 37  1  0  0  0  0
 31 32  1  0  0  0  0
 21 20  1  0  0  0  0
 34 32  1  0  0  0  0
 24 23  1  0  0  0  0
 16 14  1  0  0  0  0
 38 47  2  0  0  0  0
 31  9  1  0  0  0  0
 47 45  1  0  0  0  0
  9 10  1  0  0  0  0
 45 43  2  0  0  0  0
 10 12  1  0  0  0  0
 43 41  1  0  0  0  0
 12 14  1  0  0  0  0
 41 39  2  0  0  0  0
 39 38  1  0  0  0  0
 23 22  2  0  0  0  0
 32 33  2  0  0  0  0
 29 30  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  1  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
  4  5  1  0  0  0  0
  8  7  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 22 27  1  0  0  0  0
 39 40  1  0  0  0  0
  7  6  1  0  0  0  0
 41 42  1  0  0  0  0
 17 18  1  0  0  0  0
 43 44  1  0  0  0  0
  6  4  1  0  0  0  0
 45 46  1  0  0  0  0
 21 79  1  0  0  0  0
 20 78  1  0  0  0  0
 26 83  1  0  0  0  0
 25 82  1  0  0  0  0
 24 81  1  0  0  0  0
 23 80  1  0  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 17 75  1  1  0  0  0
 28 84  1  0  0  0  0
 16 74  1  6  0  0  0
  9 65  1  6  0  0  0
 10 66  1  1  0  0  0
 14 70  1  6  0  0  0
  8 64  1  0  0  0  0
  7 63  1  0  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  4 57  1  1  0  0  0
  3 56  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
 51 95  1  6  0  0  0
 52 96  1  0  0  0  0
 48 94  1  6  0  0  0
 34 85  1  1  0  0  0
 35 86  1  6  0  0  0
 37 87  1  6  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
 40 88  1  0  0  0  0
 42 89  1  0  0  0  0
 44 90  1  0  0  0  0
 46 91  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
M  END

     RDKit          3D

 96104  0  0  0  0  0  0  0  0999 V2000
    4.5793    4.0718   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    3.9670   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2408   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    3.0538   -0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7185    3.4885   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.5842   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    1.4959    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    0.5232    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.7818    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0768   -1.9652    1.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304   -2.9093    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -3.3264    0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -4.3926    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -3.3405   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3240   -4.7291   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2750   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.6766   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8022   -2.5363   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -2.8412   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.9208   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -2.5942   -1.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -3.9429   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -5.0004   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -6.2920   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -6.5145   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -5.4456   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.1315   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.8003    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.7736    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.0871    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.8583   -0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7682    0.2265   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.0074   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.5817   -1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848    1.5177   -1.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3073    1.7988   -3.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    3.0905   -2.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972    3.7682   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    5.0800   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    6.0328   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    5.4029   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    6.7134   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    4.4227   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    4.8821    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    3.0728   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.0125    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    2.7798   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    2.6732   -2.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3041    3.8478   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.1275   -0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    4.7321   -2.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    5.8362   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    3.5185   -4.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    5.1191   -4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    3.6693   -4.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    2.7325   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    3.7183   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    4.5372   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    2.8837   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    3.3888    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    1.0714   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    1.0466   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    2.3314    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    0.6589    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.9028   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.7604    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -4.4404    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -5.3718    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.2071    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -3.0213   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -5.2145   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.6717   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -5.3881   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.1809   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.6904   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -3.2158   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.5220   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.8451   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -2.1695   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -4.8318   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -7.1356   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -7.5284   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -5.6363   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.9003    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.8621   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.5914   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.5302   -3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    6.8649   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    6.6946    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    4.1768    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    2.1053    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    2.0949    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.0074    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.2435   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    5.1498   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    5.8126   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 28  1  0
  4  3  1  0
 20 19  2  0
  3  2  2  0
 27 26  2  0
  2  1  1  0
 28 29  1  0
  2 51  1  0
 31 29  1  1
 51 49  1  0
 16 17  1  0
 51 52  1  0
 16 31  1  0
 49 50  2  0
 19 27  1  0
 49 48  1  0
 48 34  1  0
 26 25  1  0
 22 21  1  0
 25 24  2  0
 48 37  1  0
 34 35  1  0
 35 47  1  0
 38 37  1  0
 31 32  1  0
 21 20  1  0
 34 32  1  0
 24 23  1  0
 16 14  1  0
 38 47  2  0
 31  9  1  0
 47 45  1  0
  9 10  1  0
 45 43  2  0
 10 12  1  0
 43 41  1  0
 12 14  1  0
 41 39  2  0
 39 38  1  0
 23 22  2  0
 32 33  2  0
 29 30  2  0
 14 15  1  0
 12 13  1  1
  9  8  1  0
 10 11  1  0
 12 11  1  0
 19 18  1  0
  4  5  1  0
  8  7  2  0
 35 36  1  0
 37 36  1  0
 22 27  1  0
 39 40  1  0
  7  6  1  0
 41 42  1  0
 17 18  1  0
 43 44  1  0
  6  4  1  0
 45 46  1  0
 21 79  1  0
 20 78  1  0
 26 83  1  0
 25 82  1  0
 24 81  1  0
 23 80  1  0
 18 76  1  0
 18 77  1  0
 17 75  1  1
 28 84  1  0
 16 74  1  6
  9 65  1  6
 10 66  1  1
 14 70  1  6
  8 64  1  0
  7 63  1  0
  6 61  1  0
  6 62  1  0
  4 57  1  1
  3 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 51 95  1  6
 52 96  1  0
 48 94  1  6
 34 85  1  1
 35 86  1  6
 37 87  1  6
 15 71  1  0
 15 72  1  0
 15 73  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
  5 58  1  0
  5 59  1  0
  5 60  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 46 91  1  0
 46 92  1  0
 46 93  1  0
M  END


  Mrv1652306212102203D          

 96104  0  0  0  0            999 V2000
    4.5793    4.0718   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    3.9670   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2408   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    3.0538   -0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7185    3.4885   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.5842   -0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1547    1.4959    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    0.5232    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.7818    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0768   -1.9652    1.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304   -2.9093    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -3.3264    0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -4.3926    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -3.3405   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3240   -4.7291   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2750   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.6766   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8022   -2.5363   -2.0626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2476   -2.8412   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.9208   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -2.5942   -1.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -3.9429   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -5.0004   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -6.2920   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -6.5145   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -5.4456   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.1315   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.8003    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.7736    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.0871    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.8583   -0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7682    0.2265   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.0074   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.5817   -1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848    1.5177   -1.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3073    1.7988   -3.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    3.0905   -2.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972    3.7682   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    5.0800   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    6.0328   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    5.4029   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    6.7134   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    4.4227   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    4.8821    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    3.0728   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.0125    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    2.7798   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    2.6732   -2.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3041    3.8478   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.1275   -0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    4.7321   -2.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    5.8362   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    3.5185   -4.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    5.1191   -4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    3.6693   -4.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    2.7325   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    3.7183   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    4.5372   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    2.8837   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    3.3888    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    1.0714   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    1.0466   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    2.3314    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    0.6589    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.9028   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.7604    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -4.4404    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -5.3718    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.2071    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -3.0213   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -5.2145   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.6717   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -5.3881   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.1809   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.6904   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -3.2158   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.5220   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.8451   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -2.1695   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -4.8318   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -7.1356   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -7.5284   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -5.6363   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.9003    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.8621   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.5914   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.5302   -3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    6.8649   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    6.6946    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    4.1768    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    2.1053    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    2.0949    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.0074    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.2435   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    5.1498   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    5.8126   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 28  1  0  0  0  0
  4  3  1  0  0  0  0
 20 19  2  0  0  0  0
  3  2  2  0  0  0  0
 27 26  2  0  0  0  0
  2  1  1  0  0  0  0
 28 29  1  0  0  0  0
  2 51  1  0  0  0  0
 31 29  1  1  0  0  0
 51 49  1  0  0  0  0
 16 17  1  0  0  0  0
 51 52  1  0  0  0  0
 16 31  1  0  0  0  0
 49 50  2  0  0  0  0
 19 27  1  0  0  0  0
 49 48  1  0  0  0  0
 48 34  1  0  0  0  0
 26 25  1  0  0  0  0
 22 21  1  0  0  0  0
 25 24  2  0  0  0  0
 48 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 47  1  0  0  0  0
 38 37  1  0  0  0  0
 31 32  1  0  0  0  0
 21 20  1  0  0  0  0
 34 32  1  0  0  0  0
 24 23  1  0  0  0  0
 16 14  1  0  0  0  0
 38 47  2  0  0  0  0
 31  9  1  0  0  0  0
 47 45  1  0  0  0  0
  9 10  1  0  0  0  0
 45 43  2  0  0  0  0
 10 12  1  0  0  0  0
 43 41  1  0  0  0  0
 12 14  1  0  0  0  0
 41 39  2  0  0  0  0
 39 38  1  0  0  0  0
 23 22  2  0  0  0  0
 32 33  2  0  0  0  0
 29 30  2  0  0  0  0
 14 15  1  0  0  0  0
 12 13  1  1  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 19 18  1  0  0  0  0
  4  5  1  0  0  0  0
  8  7  2  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  0  0  0  0
 22 27  1  0  0  0  0
 39 40  1  0  0  0  0
  7  6  1  0  0  0  0
 41 42  1  0  0  0  0
 17 18  1  0  0  0  0
 43 44  1  0  0  0  0
  6  4  1  0  0  0  0
 45 46  1  0  0  0  0
 21 79  1  0  0  0  0
 20 78  1  0  0  0  0
 26 83  1  0  0  0  0
 25 82  1  0  0  0  0
 24 81  1  0  0  0  0
 23 80  1  0  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 17 75  1  1  0  0  0
 28 84  1  0  0  0  0
 16 74  1  6  0  0  0
  9 65  1  6  0  0  0
 10 66  1  1  0  0  0
 14 70  1  6  0  0  0
  8 64  1  0  0  0  0
  7 63  1  0  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  4 57  1  1  0  0  0
  3 56  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
 51 95  1  6  0  0  0
 52 96  1  0  0  0  0
 48 94  1  6  0  0  0
 34 85  1  1  0  0  0
 35 86  1  6  0  0  0
 37 87  1  6  0  0  0
 15 71  1  0  0  0  0
 15 72  1  0  0  0  0
 15 73  1  0  0  0  0
 13 67  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
  5 58  1  0  0  0  0
  5 59  1  0  0  0  0
  5 60  1  0  0  0  0
 40 88  1  0  0  0  0
 42 89  1  0  0  0  0
 44 90  1  0  0  0  0
 46 91  1  0  0  0  0
 46 92  1  0  0  0  0
 46 93  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C(O[H])=C(C2=C1[C@]1([H])O[C@@]2([H])[C@@]2([H])C(=O)[C@@]34C(=O)N([H])[C@@]([H])(C([H])([H])C5=C([H])N([H])C6=C([H])C([H])=C([H])C([H])=C56)[C@]3([H])[C@]([H])(C([H])([H])[H])[C@]3(O[C@@]3([H])[C@]4([H])\C([H])=C([H])/C([H])([H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])C(=O)[C@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H44N2O9/c1-16-9-8-11-22-38-40(5,52-38)19(4)29-24(14-20-15-42-23-12-7-6-10-21(20)23)43-39(50)41(22,29)37(49)28-27(32(46)30(44)17(2)13-16)36-26-25(35(28)51-36)18(3)31(45)34(48)33(26)47/h6-8,10-13,15-16,19,22,24,27-30,35-36,38,42,44-45,47-48H,9,14H2,1-5H3,(H,43,50)/b11-8-,17-13-/t16-,19+,22+,24+,27-,28+,29+,30+,35-,36+,38+,40-,41+/m1/s1

> <INCHI_KEY>
FDDXKKASNKWHAO-UZPPTEPOSA-N

> <FORMULA>
C41H44N2O9

> <MOLECULAR_WEIGHT>
708.808

> <EXACT_MASS>
708.304681005

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
74.84409841738233

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4R,7S,8R,9S,10R,12S,13R,14Z,17R,18Z,20S,22S,23R)-20,25,26,27-tetrahydroxy-7-[(1H-indol-3-yl)methyl]-9,10,17,19,28-pentamethyl-11,30-dioxa-6-azaheptacyclo[21.6.1.0^{2,22}.0^{4,8}.0^{4,13}.0^{10,12}.0^{24,29}]triaconta-14,18,24(29),25,27-pentaene-3,5,21-trione

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.858406068666666

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.937144165944623

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.849951155067066

> <JCHEM_PKA_STRONGEST_BASIC>
-3.750334833708174

> <JCHEM_POLAR_SURFACE_AREA>
181.71

> <JCHEM_REFRACTIVITY>
192.45460000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R,7S,8R,9S,10R,12S,13R,14Z,17R,18Z,20S,22S,23R)-20,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,17,19,28-pentamethyl-11,30-dioxa-6-azaheptacyclo[21.6.1.0^{2,22}.0^{4,8}.0^{4,13}.0^{10,12}.0^{24,29}]triaconta-14,18,24(29),25,27-pentaene-3,5,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96104  0  0  0  0  0  0  0  0999 V2000
    4.5793    4.0718   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    3.9670   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2408   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    3.0538   -0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7185    3.4885   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.5842   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    1.4959    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    0.5232    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.7818    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0768   -1.9652    1.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304   -2.9093    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -3.3264    0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -4.3926    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -3.3405   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3240   -4.7291   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2750   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.6766   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8022   -2.5363   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -2.8412   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.9208   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -2.5942   -1.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -3.9429   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -5.0004   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -6.2920   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -6.5145   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -5.4456   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.1315   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.8003    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.7736    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.0871    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.8583   -0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7682    0.2265   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.0074   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.5817   -1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848    1.5177   -1.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3073    1.7988   -3.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    3.0905   -2.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972    3.7682   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    5.0800   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    6.0328   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    5.4029   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    6.7134   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    4.4227   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    4.8821    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    3.0728   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.0125    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    2.7798   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    2.6732   -2.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3041    3.8478   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.1275   -0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    4.7321   -2.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    5.8362   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    3.5185   -4.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    5.1191   -4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    3.6693   -4.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    2.7325   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    3.7183   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    4.5372   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    2.8837   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    3.3888    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    1.0714   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    1.0466   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    2.3314    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    0.6589    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.9028   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.7604    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -4.4404    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -5.3718    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.2071    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -3.0213   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -5.2145   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.6717   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -5.3881   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.1809   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.6904   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -3.2158   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.5220   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.8451   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -2.1695   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -4.8318   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -7.1356   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -7.5284   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -5.6363   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.9003    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.8621   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.5914   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.5302   -3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    6.8649   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    6.6946    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    4.1768    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    2.1053    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    2.0949    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.0074    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.2435   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    5.1498   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    5.8126   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 28  1  0
  4  3  1  0
 20 19  2  0
  3  2  2  0
 27 26  2  0
  2  1  1  0
 28 29  1  0
  2 51  1  0
 31 29  1  1
 51 49  1  0
 16 17  1  0
 51 52  1  0
 16 31  1  0
 49 50  2  0
 19 27  1  0
 49 48  1  0
 48 34  1  0
 26 25  1  0
 22 21  1  0
 25 24  2  0
 48 37  1  0
 34 35  1  0
 35 47  1  0
 38 37  1  0
 31 32  1  0
 21 20  1  0
 34 32  1  0
 24 23  1  0
 16 14  1  0
 38 47  2  0
 31  9  1  0
 47 45  1  0
  9 10  1  0
 45 43  2  0
 10 12  1  0
 43 41  1  0
 12 14  1  0
 41 39  2  0
 39 38  1  0
 23 22  2  0
 32 33  2  0
 29 30  2  0
 14 15  1  0
 12 13  1  1
  9  8  1  0
 10 11  1  0
 12 11  1  0
 19 18  1  0
  4  5  1  0
  8  7  2  0
 35 36  1  0
 37 36  1  0
 22 27  1  0
 39 40  1  0
  7  6  1  0
 41 42  1  0
 17 18  1  0
 43 44  1  0
  6  4  1  0
 45 46  1  0
 21 79  1  0
 20 78  1  0
 26 83  1  0
 25 82  1  0
 24 81  1  0
 23 80  1  0
 18 76  1  0
 18 77  1  0
 17 75  1  1
 28 84  1  0
 16 74  1  6
  9 65  1  6
 10 66  1  1
 14 70  1  6
  8 64  1  0
  7 63  1  0
  6 61  1  0
  6 62  1  0
  4 57  1  1
  3 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 51 95  1  6
 52 96  1  0
 48 94  1  6
 34 85  1  1
 35 86  1  6
 37 87  1  6
 15 71  1  0
 15 72  1  0
 15 73  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
  5 58  1  0
  5 59  1  0
  5 60  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 46 91  1  0
 46 92  1  0
 46 93  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.579   4.072  -4.391  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.429   3.967  -2.895  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.318   3.241  -2.179  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.354   3.054  -0.676  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.718   3.489  -0.130  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.047   1.584  -0.286  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.155   1.496   0.927  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.276   0.523   1.225  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.040  -0.782   0.483  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.077  -1.965   1.434  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.130  -2.909   1.220  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.808  -3.326   0.840  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.235  -4.393   1.716  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.586  -3.341  -0.653  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.324  -4.729  -1.238  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.534  -2.275  -1.067  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.071  -2.677  -0.799  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.802  -2.536  -2.063  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.248  -2.841  -1.811  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.276  -1.921  -1.749  0.00  0.00           C+0
HETATM   21  N   UNK     0      -4.442  -2.594  -1.504  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.198  -3.943  -1.395  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.081  -5.000  -1.145  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.549  -6.292  -1.099  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.189  -6.515  -1.300  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.320  -5.446  -1.549  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.830  -4.131  -1.594  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.352  -1.800   0.256  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.503  -0.774   0.536  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.249   0.087   1.362  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.723  -0.858  -0.357  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.768   0.227  -1.440  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.396   0.007  -2.483  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.102   1.582  -1.201  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.385   1.518  -1.579  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.307   1.799  -3.012  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.374   3.091  -2.940  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.597   3.768  -2.033  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.963   5.080  -1.906  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.447   6.033  -2.724  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.848   5.403  -0.888  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.223   6.713  -0.736  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.337   4.423  -0.003  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.172   4.882   0.985  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.969   3.073  -0.126  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.447   2.013   0.815  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.083   2.780  -1.156  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.639   2.673  -2.186  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.304   3.848  -1.494  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.091   4.128  -0.310  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.245   4.732  -2.341  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.747   5.836  -1.597  0.00  0.00           O+0
HETATM   53  H   UNK     0       5.448   3.519  -4.764  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.702   5.119  -4.687  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.691   3.669  -4.890  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.121   2.732  -2.714  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.622   3.718  -0.209  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.921   4.537  -0.375  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.531   2.884  -0.548  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.750   3.389   0.960  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.566   1.071  -1.126  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.979   1.047  -0.074  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.219   2.331   1.626  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.690   0.659   2.137  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.878  -0.903  -0.218  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.752  -1.760   2.445  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.147  -4.440   1.608  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.654  -5.372   1.465  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.453  -4.207   2.774  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.529  -3.021  -1.124  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.443  -5.215  -0.809  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.184  -4.672  -2.323  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.179  -5.388  -1.047  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.657  -2.181  -2.154  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.024  -3.690  -0.403  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.429  -3.216  -2.839  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.716  -1.522  -2.472  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.279  -0.845  -1.869  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.356  -2.170  -1.422  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.142  -4.832  -0.995  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.209  -7.136  -0.910  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.797  -7.528  -1.266  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.264  -5.636  -1.711  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.235  -1.900   0.745  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.251   1.862  -0.156  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.932   0.591  -1.414  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.500   3.530  -3.931  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.864   6.865  -2.417  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.824   6.695   0.038  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.287   4.177   1.644  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.525   2.105   0.985  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.923   2.095   1.772  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.283   1.007   0.417  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.353   2.244  -2.893  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.632   5.150  -3.147  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.275   5.813  -0.741  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    3    1   51                                                  
CONECT    3    4    2   56                                                  
CONECT    4    3    5    6   57                                             
CONECT    5    4   58   59   60                                             
CONECT    6    7    4   61   62                                             
CONECT    7    8    6   63                                                  
CONECT    8    9    7   64                                                  
CONECT    9   31   10    8   65                                             
CONECT   10    9   12   11   66                                             
CONECT   11   10   12                                                       
CONECT   12   10   14   13   11                                             
CONECT   13   12   67   68   69                                             
CONECT   14   16   12   15   70                                             
CONECT   15   14   71   72   73                                             
CONECT   16   17   31   14   74                                             
CONECT   17   28   16   18   75                                             
CONECT   18   19   17   76   77                                             
CONECT   19   20   27   18                                                  
CONECT   20   19   21   78                                                  
CONECT   21   22   20   79                                                  
CONECT   22   21   23   27                                                  
CONECT   23   24   22   80                                                  
CONECT   24   25   23   81                                                  
CONECT   25   26   24   82                                                  
CONECT   26   27   25   83                                                  
CONECT   27   26   19   22                                                  
CONECT   28   17   29   84                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   16   32    9                                             
CONECT   32   31   34   33                                                  
CONECT   33   32                                                            
CONECT   34   48   35   32   85                                             
CONECT   35   34   47   36   86                                             
CONECT   36   35   37                                                       
CONECT   37   48   38   36   87                                             
CONECT   38   37   47   39                                                  
CONECT   39   41   38   40                                                  
CONECT   40   39   88                                                       
CONECT   41   43   39   42                                                  
CONECT   42   41   89                                                       
CONECT   43   45   41   44                                                  
CONECT   44   43   90                                                       
CONECT   45   47   43   46                                                  
CONECT   46   45   91   92   93                                             
CONECT   47   35   38   45                                                  
CONECT   48   49   34   37   94                                             
CONECT   49   51   50   48                                                  
CONECT   50   49                                                            
CONECT   51    2   49   52   95                                             
CONECT   52   51   96                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   15                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   28                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   44                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   48                                                            
CONECT   95   51                                                            
CONECT   96   52                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  208    0
END

RDKit          3D

96104  0  0  0  0  0  0  0  0999 V2000
    4.5793    4.0718   -4.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4294    3.9670   -2.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    3.2408   -2.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    3.0538   -0.6756 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7185    3.4885   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466    1.5842   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1547    1.4959    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757    0.5232    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -0.7818    0.4828 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0768   -1.9652    1.4337 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304   -2.9093    1.2200 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -3.3264    0.8402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2349   -4.3926    1.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -3.3405   -0.6532 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3240   -4.7291   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -2.2750   -1.0672 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0705   -2.6766   -0.7988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8022   -2.5363   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476   -2.8412   -1.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.9208   -1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423   -2.5942   -1.5035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982   -3.9429   -1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0810   -5.0004   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -6.2920   -1.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -6.5145   -1.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -5.4456   -1.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304   -4.1315   -1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.8003    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.7736    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487    0.0871    1.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.8583   -0.3571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7682    0.2265   -1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    0.0074   -2.4828 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1020    1.5817   -1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3848    1.5177   -1.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3073    1.7988   -3.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    3.0905   -2.9399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5972    3.7682   -2.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    5.0800   -1.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    6.0328   -2.7241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    5.4029   -0.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    6.7134   -0.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    4.4227   -0.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719    4.8821    0.9854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9692    3.0728   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    2.0125    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    2.7798   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    2.6732   -2.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3041    3.8478   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0908    4.1275   -0.3095 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    4.7321   -2.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    5.8362   -1.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476    3.5185   -4.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    5.1191   -4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6912    3.6693   -4.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    2.7325   -2.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6215    3.7183   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9209    4.5372   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313    2.8837   -0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498    3.3888    0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5659    1.0714   -1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    1.0466   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    2.3314    1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6904    0.6589    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8783   -0.9028   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -1.7604    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473   -4.4404    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -5.3718    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525   -4.2071    2.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287   -3.0213   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -5.2145   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835   -4.6717   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -5.3881   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -2.1809   -2.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239   -3.6904   -0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -3.2158   -2.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.5220   -2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -0.8451   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -2.1695   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1424   -4.8318   -0.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -7.1356   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7975   -7.5284   -1.2663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639   -5.6363   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353   -1.9003    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    1.8621   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    0.5914   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997    3.5302   -3.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    6.8649   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    6.6946    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2869    4.1768    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    2.1053    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    2.0949    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    1.0074    0.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    2.2435   -2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    5.1498   -3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2747    5.8126   -0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 28  1  0
  4  3  1  0
 20 19  2  0
  3  2  2  0
 27 26  2  0
  2  1  1  0
 28 29  1  0
  2 51  1  0
 31 29  1  1
 51 49  1  0
 16 17  1  0
 51 52  1  0
 16 31  1  0
 49 50  2  0
 19 27  1  0
 49 48  1  0
 48 34  1  0
 26 25  1  0
 22 21  1  0
 25 24  2  0
 48 37  1  0
 34 35  1  0
 35 47  1  0
 38 37  1  0
 31 32  1  0
 21 20  1  0
 34 32  1  0
 24 23  1  0
 16 14  1  0
 38 47  2  0
 31  9  1  0
 47 45  1  0
  9 10  1  0
 45 43  2  0
 10 12  1  0
 43 41  1  0
 12 14  1  0
 41 39  2  0
 39 38  1  0
 23 22  2  0
 32 33  2  0
 29 30  2  0
 14 15  1  0
 12 13  1  1
  9  8  1  0
 10 11  1  0
 12 11  1  0
 19 18  1  0
  4  5  1  0
  8  7  2  0
 35 36  1  0
 37 36  1  0
 22 27  1  0
 39 40  1  0
  7  6  1  0
 41 42  1  0
 17 18  1  0
 43 44  1  0
  6  4  1  0
 45 46  1  0
 21 79  1  0
 20 78  1  0
 26 83  1  0
 25 82  1  0
 24 81  1  0
 23 80  1  0
 18 76  1  0
 18 77  1  0
 17 75  1  1
 28 84  1  0
 16 74  1  6
  9 65  1  6
 10 66  1  1
 14 70  1  6
  8 64  1  0
  7 63  1  0
  6 61  1  0
  6 62  1  0
  4 57  1  1
  3 56  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
 51 95  1  6
 52 96  1  0
 48 94  1  6
 34 85  1  1
 35 86  1  6
 37 87  1  6
 15 71  1  0
 15 72  1  0
 15 73  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
  5 58  1  0
  5 59  1  0
  5 60  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  0
 46 91  1  0
 46 92  1  0
 46 93  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₄N₂O₉

Average Mass

708.8080 Da

Monoisotopic Mass

708.30468 Da

IUPAC Name

(1S,2S,4R,7S,8R,9S,10R,12S,13R,14Z,17R,18Z,20S,22S,23R)-20,25,26,27-tetrahydroxy-7-[(1H-indol-3-yl)methyl]-9,10,17,19,28-pentamethyl-11,30-dioxa-6-azaheptacyclo[21.6.1.0^{2,22}.0^{4,8}.0^{4,13}.0^{10,12}.0^{24,29}]triaconta-14,18,24(29),25,27-pentaene-3,5,21-trione

Traditional Name

(1S,2S,4R,7S,8R,9S,10R,12S,13R,14Z,17R,18Z,20S,22S,23R)-20,25,26,27-tetrahydroxy-7-(1H-indol-3-ylmethyl)-9,10,17,19,28-pentamethyl-11,30-dioxa-6-azaheptacyclo[21.6.1.0^{2,22}.0^{4,8}.0^{4,13}.0^{10,12}.0^{24,29}]triaconta-14,18,24(29),25,27-pentaene-3,5,21-trione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C(O[H])=C(C2=C1[C@]1([H])O[C@@]2([H])[C@@]2([H])C(=O)[C@@]34C(=O)N([H])[C@@]([H])(C([H])([H])C5=C([H])N([H])C6=C([H])C([H])=C([H])C([H])=C56)[C@]3([H])[C@]([H])(C([H])([H])[H])[C@]3(O[C@@]3([H])[C@]4([H])\C([H])=C([H])/C([H])([H])[C@]([H])(\C([H])=C(C([H])([H])[H])/[C@]([H])(O[H])C(=O)[C@]12[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C41H44N2O9/c1-16-9-8-11-22-38-40(5,52-38)19(4)29-24(14-20-15-42-23-12-7-6-10-21(20)23)43-39(50)41(22,29)37(49)28-27(32(46)30(44)17(2)13-16)36-26-25(35(28)51-36)18(3)31(45)34(48)33(26)47/h6-8,10-13,15-16,19,22,24,27-30,35-36,38,42,44-45,47-48H,9,14H2,1-5H3,(H,43,50)/b11-8-,17-13-/t16-,19+,22+,24+,27-,28+,29+,30+,35-,36+,38+,40-,41+/m1/s1

InChI Key

FDDXKKASNKWHAO-UZPPTEPOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chaetomium sp. f24230	JEOL database	Kawahara, T., et. al, J. Antibiotics, 66, 727 (2013)

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	4.73	ALOGPS
logP	4.86	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.71 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	192.45 m³·mol⁻¹	ChemAxon
Polarizability	74.84 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	No	ChemAxon

External Links

Not Available

References

General References

Kawahara, T., et al. (2013). Kawahara, T., et. al, J. Antibiotics, 66, 727 (2013). J. Antibiotics.

Showing NP-Card for MBJ-0038 (NP0042764)

MOL for NP0042764 (MBJ-0038)

3D MOL for NP0042764 (MBJ-0038)

3D SDF for NP0042764 (MBJ-0038)

3D-SDF for NP0042764 (MBJ-0038)

PDB for NP0042764 (MBJ-0038)

3D PDB for NP0042764 (MBJ-0038)

SMILES for NP0042764 (MBJ-0038)

INCHI for NP0042764 (MBJ-0038)

Structure for NP0042764 (MBJ-0038)

3D Structure for NP0042764 (MBJ-0038)