NP-MRD: Showing NP-Card for Jahnellamide A (NP0012215)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:39:57 UTC

Updated at

2021-07-15 17:11:09 UTC

NP-MRD ID

NP0012215

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Jahnellamide A

Provided By

NPAtlas

Description

Jahnellamide A is found in Jahnella. Based on a literature review very few articles have been published on N-[(3S,7R,10Z,13R,17S,22aS)-1,8,11,14-tetrahydroxy-7-[(2S)-2-hydroxy-2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl]-13-[2-(C-hydroxycarbonimidoyl)ethyl]-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulfanyl)ethyl]-4,5,18-trioxo-3H,4H,5H,6H,7H,10H,13H,16H,17H,18H,20H,21H,22H,22aH-pyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzenecarboximidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

121125  0  0  0  0            999 V2000
    0.7713    7.6652   -2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    7.1792   -1.5868 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    6.4319   -0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996    5.1574   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1594    4.1871   -1.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    3.8846   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    3.6786    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.3815    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.7665   -0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3358    3.2535   -1.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5823    3.9821   -1.6082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1347    3.3277   -0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0819    2.5038    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.6282    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    2.1569    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.1902    1.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1683   -0.4995    1.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938    0.1301    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    1.3584    1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -0.7333    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8384   -0.3032    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9613   -1.0844    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8338   -2.3345    2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5877   -2.7698    2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593   -1.9722    2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.4801    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9313    0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.9049    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -3.6488    1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -3.1941    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8768   -3.3289   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6457   -4.4594   -1.5520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2975   -5.7958   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -6.9078   -1.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -6.0143   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -2.3388    1.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -2.5162    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.4594    2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.7771    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -3.8568    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -4.2917   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.6326   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -5.8365   -1.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -4.6464   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -4.2623   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -2.9738   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -2.0524   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.4101   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -3.7047   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.9816   -0.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.6402   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.3750   -2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.5865   -0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4144    0.5871    1.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7140    0.1037    1.6911 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720    0.2452    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.8425    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    0.8762    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    1.6103    2.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070    2.3764    2.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9720    1.5377    1.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3126    0.5316    2.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    1.7721   -0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    2.3936   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    2.3754   -3.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.0571   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    2.5830   -2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    8.6818   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    7.6747   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    6.9442   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1828    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    7.0853   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    5.3567   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    4.6543   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    4.8614   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    3.8117    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.8280   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    3.9492   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    2.4126   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    5.0269   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    4.0419   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    4.0950    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    2.8462   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.0894    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -1.5682    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9953    0.6718    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9489   -0.7776    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7401   -2.9379    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5013   -3.7510    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.3736    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.0857   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -0.3042    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.2478   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.2370    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.3888   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -3.6550   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -4.4202   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.3296   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -7.6554   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -6.9611   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.4857    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.4641    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -6.4257   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -6.7152   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -5.0236   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.6748   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.0323   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.7037   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5926   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.8265   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.7095    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.1962    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.0121    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.2974    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.5882    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    2.7809    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    3.2573    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472    2.2119    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    1.1115    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533    0.7649    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    2.2366   -0.6389 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  1  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 53 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66  5  1  0  0  0  0
 13  9  1  0  0  0  0
 25 20  1  0  0  0  0
 49 41  1  0  0  0  0
 49 44  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  3 71  1  0  0  0  0
  3 72  1  0  0  0  0
  4 73  1  0  0  0  0
  4 74  1  0  0  0  0
  5 75  1  6  0  0  0
  6 76  1  0  0  0  0
  9 77  1  6  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 11 80  1  0  0  0  0
 11 81  1  0  0  0  0
 12 82  1  0  0  0  0
 12 83  1  0  0  0  0
 16 84  1  1  0  0  0
 17 85  1  0  0  0  0
 21 86  1  0  0  0  0
 22 87  1  0  0  0  0
 23 88  1  0  0  0  0
 24 89  1  0  0  0  0
 25 90  1  0  0  0  0
 26 91  1  0  0  0  0
 26 92  1  0  0  0  0
 27 93  1  0  0  0  0
 30 94  1  1  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 97  1  0  0  0  0
 32 98  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 36101  1  0  0  0  0
 40102  1  0  0  0  0
 42103  1  0  0  0  0
 43104  1  0  0  0  0
 45105  1  0  0  0  0
 46106  1  0  0  0  0
 47107  1  0  0  0  0
 48108  1  0  0  0  0
 50109  1  0  0  0  0
 53110  1  1  0  0  0
 54111  1  0  0  0  0
 54112  1  0  0  0  0
 55113  1  1  0  0  0
 56114  1  0  0  0  0
 59115  1  0  0  0  0
 60116  1  0  0  0  0
 60117  1  0  0  0  0
 61118  1  0  0  0  0
 61119  1  0  0  0  0
 62120  1  0  0  0  0
 63121  1  0  0  0  0
M  END

     RDKit          3D

121125  0  0  0  0  0  0  0  0999 V2000
    0.7713    7.6652   -2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    7.1792   -1.5868 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    6.4319   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    5.1574   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    4.1871   -1.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    3.8846   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    3.6786    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.3815    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.7665   -0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3358    3.2535   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    3.9821   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    3.3277   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    2.5038    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.6282    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    2.1569    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.1902    1.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1683   -0.4995    1.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938    0.1301    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    1.3584    1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -0.7333    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8384   -0.3032    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9613   -1.0844    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8338   -2.3345    2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5877   -2.7698    2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593   -1.9722    2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.4801    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9313    0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.9049    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -3.6488    1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -3.1941    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8768   -3.3289   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -4.4594   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -5.7958   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -6.9078   -1.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -6.0143   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -2.3388    1.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -2.5162    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.4594    2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.7771    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -3.8568    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -4.2917   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.6326   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -5.8365   -1.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -4.6464   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -4.2623   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -2.9738   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -2.0524   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.4101   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -3.7047   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.9816   -0.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.6402   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.3750   -2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.5865   -0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4144    0.5871    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.1037    1.6911 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720    0.2452    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.8425    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    0.8762    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    1.6103    2.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070    2.3764    2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    1.5377    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    0.5316    2.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    1.7721   -0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    2.3936   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    2.3754   -3.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.0571   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    2.5830   -2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    8.6818   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    7.6747   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    6.9442   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1828    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    7.0853   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    5.3567   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    4.6543   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    4.8614   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    3.8117    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.8280   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    3.9492   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    2.4126   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    5.0269   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    4.0419   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    4.0950    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    2.8462   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.0894    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -1.5682    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9953    0.6718    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9489   -0.7776    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7401   -2.9379    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5013   -3.7510    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.3736    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.0857   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -0.3042    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.2478   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.2370    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.3888   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -3.6550   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -4.4202   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.3296   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -7.6554   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -6.9611   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.4857    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.4641    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -6.4257   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -6.7152   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -5.0236   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.6748   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.0323   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.7037   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5926   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.8265   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.7095    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.1962    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.0121    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.2974    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.5882    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    2.7809    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    3.2573    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472    2.2119    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    1.1115    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533    0.7649    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    2.2366   -0.6389 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 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  2  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 30 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 53 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  2  0
 66  5  1  0
 13  9  1  0
 25 20  1  0
 49 41  1  0
 49 44  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  6
  6 76  1  0
  9 77  1  6
 10 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 16 84  1  1
 17 85  1  0
 21 86  1  0
 22 87  1  0
 23 88  1  0
 24 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 30 94  1  1
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 40102  1  0
 42103  1  0
 43104  1  0
 45105  1  0
 46106  1  0
 47107  1  0
 48108  1  0
 50109  1  0
 53110  1  1
 54111  1  0
 54112  1  0
 55113  1  1
 56114  1  0
 59115  1  0
 60116  1  0
 60117  1  0
 61118  1  0
 61119  1  0
 62120  1  0
 63121  1  0
M  END


  Mrv1652307012121583D          

121125  0  0  0  0            999 V2000
    0.7713    7.6652   -2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    7.1792   -1.5868 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    6.4319   -0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2996    5.1574   -0.8579 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1594    4.1871   -1.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    3.8846   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    3.6786    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.3815    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.7665   -0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3358    3.2535   -1.9338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5823    3.9821   -1.6082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1347    3.3277   -0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0819    2.5038    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.6282    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    2.1569    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.1902    1.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1683   -0.4995    1.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938    0.1301    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    1.3584    1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -0.7333    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8384   -0.3032    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9613   -1.0844    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8338   -2.3345    2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5877   -2.7698    2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593   -1.9722    2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.4801    0.2706 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9313    0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.9049    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -3.6488    1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -3.1941    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8768   -3.3289   -0.9031 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6457   -4.4594   -1.5520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2975   -5.7958   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -6.9078   -1.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -6.0143   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -2.3388    1.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -2.5162    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.4594    2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.7771    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -3.8568    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -4.2917   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.6326   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -5.8365   -1.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -4.6464   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -4.2623   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -2.9738   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -2.0524   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.4101   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -3.7047   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.9816   -0.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.6402   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.3750   -2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.5865   -0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4144    0.5871    1.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7140    0.1037    1.6911 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720    0.2452    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.8425    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    0.8762    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    1.6103    2.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070    2.3764    2.0808 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9720    1.5377    1.5619 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3126    0.5316    2.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    1.7721   -0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    2.3936   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    2.3754   -3.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.0571   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    2.5830   -2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    8.6818   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    7.6747   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    6.9442   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1828    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    7.0853   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    5.3567   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    4.6543   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    4.8614   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    3.8117    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.8280   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    3.9492   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    2.4126   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    5.0269   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    4.0419   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    4.0950    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    2.8462   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.0894    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -1.5682    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9953    0.6718    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9489   -0.7776    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7401   -2.9379    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5013   -3.7510    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.3736    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.0857   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -0.3042    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.2478   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.2370    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.3888   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -3.6550   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -4.4202   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.3296   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -7.6554   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -6.9611   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.4857    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.4641    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -6.4257   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -6.7152   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -5.0236   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.6748   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.0323   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.7037   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5926   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.8265   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.7095    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.1962    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.0121    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.2974    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.5882    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    2.7809    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    3.2573    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472    2.2119    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    1.1115    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533    0.7649    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    2.2366   -0.6389 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  1  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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  2  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 53 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66  5  1  0  0  0  0
 13  9  1  0  0  0  0
 25 20  1  0  0  0  0
 49 41  1  0  0  0  0
 49 44  1  0  0  0  0
  1 68  1  0  0  0  0
  1 69  1  0  0  0  0
  1 70  1  0  0  0  0
  3 71  1  0  0  0  0
  3 72  1  0  0  0  0
  4 73  1  0  0  0  0
  4 74  1  0  0  0  0
  5 75  1  6  0  0  0
  6 76  1  0  0  0  0
  9 77  1  6  0  0  0
 10 78  1  0  0  0  0
 10 79  1  0  0  0  0
 11 80  1  0  0  0  0
 11 81  1  0  0  0  0
 12 82  1  0  0  0  0
 12 83  1  0  0  0  0
 16 84  1  1  0  0  0
 17 85  1  0  0  0  0
 21 86  1  0  0  0  0
 22 87  1  0  0  0  0
 23 88  1  0  0  0  0
 24 89  1  0  0  0  0
 25 90  1  0  0  0  0
 26 91  1  0  0  0  0
 26 92  1  0  0  0  0
 27 93  1  0  0  0  0
 30 94  1  1  0  0  0
 31 95  1  0  0  0  0
 31 96  1  0  0  0  0
 32 97  1  0  0  0  0
 32 98  1  0  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 36101  1  0  0  0  0
 40102  1  0  0  0  0
 42103  1  0  0  0  0
 43104  1  0  0  0  0
 45105  1  0  0  0  0
 46106  1  0  0  0  0
 47107  1  0  0  0  0
 48108  1  0  0  0  0
 50109  1  0  0  0  0
 53110  1  1  0  0  0
 54111  1  0  0  0  0
 54112  1  0  0  0  0
 55113  1  1  0  0  0
 56114  1  0  0  0  0
 59115  1  0  0  0  0
 60116  1  0  0  0  0
 60117  1  0  0  0  0
 61118  1  0  0  0  0
 61119  1  0  0  0  0
 62120  1  0  0  0  0
 63121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012215

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(O[H])C([H])([H])[C@@]1([H])N([H])C(=O)C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)\C(N([H])C1=O)=C(/[H])C1=C([H])N([H])C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H54N10O12S/c1-67-19-15-28-36(58)43(65)52-31(21-34(56)42(64)46-16-18-55)40(62)51-30(20-25-22-47-27-11-6-5-10-26(25)27)39(61)50-29(13-14-35(45)57)38(60)48-23-32(53-37(59)24-8-3-2-4-9-24)44(66)54-17-7-12-33(54)41(63)49-28/h2-6,8-11,20,22,28-29,31-34,47,55-56H,7,12-19,21,23H2,1H3,(H2,45,57)(H,46,64)(H,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,65)(H,53,59)/b30-20-/t28-,29+,31+,32-,33-,34-/m0/s1

> <INCHI_KEY>
RIJAUTKWSDWZAH-MDUPEUTGSA-N

> <FORMULA>
C44H54N10O12S

> <MOLECULAR_WEIGHT>
947.03

> <EXACT_MASS>
946.364338393

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
96.54057264672487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7R,10Z,13R,17S,22aS)-13-(2-carbamoylethyl)-7-[(2S)-2-hydroxy-2-[(2-hydroxyethyl)carbamoyl]ethyl]-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxo-docosahydropyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzamide

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-3.5593226173333354

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.005866300800113

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.397254531438474

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6253264846936117

> <JCHEM_POLAR_SURFACE_AREA>
340.41999999999996

> <JCHEM_REFRACTIVITY>
242.3605000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7R,10Z,13R,17S,22aS)-13-(2-carbamoylethyl)-7-[(2S)-2-hydroxy-2-[(2-hydroxyethyl)carbamoyl]ethyl]-10-(1H-indol-3-ylmethylidene)-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxo-tetradecahydropyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121125  0  0  0  0  0  0  0  0999 V2000
    0.7713    7.6652   -2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    7.1792   -1.5868 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    6.4319   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    5.1574   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    4.1871   -1.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    3.8846   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    3.6786    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.3815    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.7665   -0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3358    3.2535   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    3.9821   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    3.3277   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    2.5038    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.6282    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    2.1569    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.1902    1.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1683   -0.4995    1.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938    0.1301    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    1.3584    1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -0.7333    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8384   -0.3032    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9613   -1.0844    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8338   -2.3345    2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5877   -2.7698    2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593   -1.9722    2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.4801    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9313    0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.9049    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -3.6488    1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -3.1941    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8768   -3.3289   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -4.4594   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -5.7958   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -6.9078   -1.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -6.0143   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -2.3388    1.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -2.5162    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.4594    2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.7771    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -3.8568    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -4.2917   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.6326   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -5.8365   -1.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -4.6464   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -4.2623   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -2.9738   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -2.0524   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.4101   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -3.7047   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.9816   -0.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.6402   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.3750   -2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.5865   -0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4144    0.5871    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.1037    1.6911 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720    0.2452    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.8425    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    0.8762    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    1.6103    2.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070    2.3764    2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    1.5377    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    0.5316    2.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    1.7721   -0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    2.3936   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    2.3754   -3.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.0571   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    2.5830   -2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    8.6818   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    7.6747   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    6.9442   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1828    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    7.0853   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    5.3567   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    4.6543   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    4.8614   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    3.8117    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.8280   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    3.9492   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    2.4126   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    5.0269   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    4.0419   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    4.0950    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    2.8462   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.0894    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -1.5682    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9953    0.6718    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9489   -0.7776    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7401   -2.9379    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5013   -3.7510    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.3736    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.0857   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -0.3042    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.2478   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.2370    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.3888   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -3.6550   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -4.4202   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.3296   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -7.6554   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -6.9611   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.4857    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.4641    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -6.4257   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -6.7152   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -5.0236   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.6748   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.0323   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.7037   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5926   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.8265   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.7095    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.1962    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.0121    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.2974    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.5882    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    2.7809    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    3.2573    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472    2.2119    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    1.1115    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533    0.7649    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    2.2366   -0.6389 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 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  2  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 30 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 53 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  2  0
 66  5  1  0
 13  9  1  0
 25 20  1  0
 49 41  1  0
 49 44  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  6
  6 76  1  0
  9 77  1  6
 10 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 16 84  1  1
 17 85  1  0
 21 86  1  0
 22 87  1  0
 23 88  1  0
 24 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 30 94  1  1
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 40102  1  0
 42103  1  0
 43104  1  0
 45105  1  0
 46106  1  0
 47107  1  0
 48108  1  0
 50109  1  0
 53110  1  1
 54111  1  0
 54112  1  0
 55113  1  1
 56114  1  0
 59115  1  0
 60116  1  0
 60117  1  0
 61118  1  0
 61119  1  0
 62120  1  0
 63121  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       0.771   7.665  -2.974  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.281   7.179  -1.587  0.00  0.00           S+0
HETATM    3  C   UNK     0       0.763   6.432  -0.286  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.300   5.157  -0.858  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.159   4.187  -1.244  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.583   3.885  -0.064  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.960   3.679   0.105  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.547   4.381   1.021  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.859   2.767  -0.609  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.336   3.253  -1.934  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.582   3.982  -1.608  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.135   3.328  -0.374  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.082   2.504   0.173  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.138   1.628   1.281  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.441   2.157   2.442  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.905   0.190   1.377  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.168  -0.500   1.546  0.00  0.00           N+0
HETATM   18  C   UNK     0      -6.394   0.130   1.794  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.634   1.358   1.886  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.598  -0.733   1.984  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.838  -0.303   1.613  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.961  -1.084   1.811  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.834  -2.334   2.399  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.588  -2.770   2.771  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.459  -1.972   2.566  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.194  -0.480   0.271  0.00  0.00           C+0
HETATM   27  N   UNK     0      -3.404  -1.931   0.295  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.587  -2.905   0.861  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.125  -3.649   1.734  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.155  -3.194   0.576  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.877  -3.329  -0.903  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.646  -4.459  -1.552  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.298  -5.796  -1.030  0.00  0.00           C+0
HETATM   34  N   UNK     0      -2.053  -6.908  -1.484  0.00  0.00           N+0
HETATM   35  O   UNK     0      -0.380  -6.014  -0.219  0.00  0.00           O+0
HETATM   36  N   UNK     0      -0.259  -2.339   1.280  0.00  0.00           N+0
HETATM   37  C   UNK     0       1.141  -2.516   1.459  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.683  -2.459   2.627  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.113  -2.777   0.374  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.895  -3.857   0.528  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.897  -4.292  -0.409  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.925  -5.633  -0.835  0.00  0.00           C+0
HETATM   43  N   UNK     0       4.934  -5.837  -1.683  0.00  0.00           N+0
HETATM   44  C   UNK     0       5.577  -4.646  -1.824  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.680  -4.262  -2.556  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.178  -2.974  -2.541  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.522  -2.052  -1.748  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.418  -2.410  -1.008  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.935  -3.705  -1.038  0.00  0.00           C+0
HETATM   50  N   UNK     0       2.275  -1.982  -0.781  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.071  -0.640  -1.019  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.805  -0.375  -2.288  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.071   0.587  -0.234  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.414   0.587   1.178  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.714   0.104   1.691  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.672   0.245   3.139  0.00  0.00           O+0
HETATM   57  C   UNK     0       4.926   0.843   1.315  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.434   0.876   0.172  0.00  0.00           O+0
HETATM   59  N   UNK     0       5.628   1.610   2.307  0.00  0.00           N+0
HETATM   60  C   UNK     0       6.807   2.376   2.081  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.972   1.538   1.562  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.313   0.532   2.462  0.00  0.00           O+0
HETATM   63  N   UNK     0       2.541   1.772  -0.945  0.00  0.00           N+0
HETATM   64  C   UNK     0       1.902   2.394  -2.041  0.00  0.00           C+0
HETATM   65  O   UNK     0       2.543   2.375  -3.179  0.00  0.00           O+0
HETATM   66  C   UNK     0       0.609   3.057  -2.053  0.00  0.00           C+0
HETATM   67  O   UNK     0      -0.249   2.583  -2.888  0.00  0.00           O+0
HETATM   68  H   UNK     0       1.176   8.682  -2.733  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.180   7.675  -3.904  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.615   6.944  -3.042  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.080   6.183   0.552  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.605   7.085  -0.029  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.862   5.357  -1.786  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.005   4.654  -0.167  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.486   4.861  -1.897  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.025   3.812   0.832  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.315   1.828  -0.811  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.633   3.949  -2.431  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.590   2.413  -2.612  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.331   5.027  -1.337  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.333   4.042  -2.414  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.399   4.095   0.411  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.063   2.846  -0.651  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.409   0.089   2.404  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.195  -1.568   1.493  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.995   0.672   1.150  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.949  -0.778   1.535  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.740  -2.938   2.552  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.501  -3.751   3.226  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.496  -2.374   2.886  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.678  -0.086  -0.675  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.129  -0.304   0.312  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.305  -2.248  -0.185  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.971  -4.237   0.985  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.101  -2.389  -1.409  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.192  -3.655  -0.965  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.474  -4.420  -2.676  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.750  -4.330  -1.426  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.344  -7.655  -0.833  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.310  -6.961  -2.482  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.656  -1.486   1.731  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.779  -4.464   1.460  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.245  -6.426  -0.543  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.229  -6.715  -2.180  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.155  -5.024  -3.161  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.038  -2.675  -3.118  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.917  -1.032  -1.740  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.922  -1.704  -0.393  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.625  -2.593  -1.628  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.903   0.827  -0.214  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.395   1.710   1.495  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.616   0.196   1.865  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.873  -1.012   1.612  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.415  -0.297   3.486  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.217   1.588   3.280  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.165   2.781   3.059  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.681   3.257   1.428  0.00  0.00           H+0
HETATM  118  H   UNK     0       8.847   2.212   1.470  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.763   1.111   0.578  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.153   0.765   3.391  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.433   2.237  -0.639  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   71   72                                             
CONECT    4    3    5   73   74                                             
CONECT    5    4    6   66   75                                             
CONECT    6    5    7   76                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   77                                             
CONECT   10    9   11   78   79                                             
CONECT   11   10   12   80   81                                             
CONECT   12   11   13   82   83                                             
CONECT   13   12   14    9                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26   84                                             
CONECT   17   16   18   85                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   86                                                  
CONECT   22   21   23   87                                                  
CONECT   23   22   24   88                                                  
CONECT   24   23   25   89                                                  
CONECT   25   24   20   90                                                  
CONECT   26   16   27   91   92                                             
CONECT   27   26   28   93                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36   94                                             
CONECT   31   30   32   95   96                                             
CONECT   32   31   33   97   98                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   99  100                                                  
CONECT   35   33                                                            
CONECT   36   30   37  101                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   50                                                  
CONECT   40   39   41  102                                                  
CONECT   41   40   42   49                                                  
CONECT   42   41   43  103                                                  
CONECT   43   42   44  104                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46  105                                                  
CONECT   46   45   47  106                                                  
CONECT   47   46   48  107                                                  
CONECT   48   47   49  108                                                  
CONECT   49   48   41   44                                                  
CONECT   50   39   51  109                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   63  110                                             
CONECT   54   53   55  111  112                                             
CONECT   55   54   56   57  113                                             
CONECT   56   55  114                                                       
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  115                                                  
CONECT   60   59   61  116  117                                             
CONECT   61   60   62  118  119                                             
CONECT   62   61  120                                                       
CONECT   63   53   64  121                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67    5                                                  
CONECT   67   66                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    3                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    6                                                            
CONECT   77    9                                                            
CONECT   78   10                                                            
CONECT   79   10                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   12                                                            
CONECT   84   16                                                            
CONECT   85   17                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   36                                                            
CONECT  102   40                                                            
CONECT  103   42                                                            
CONECT  104   43                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   47                                                            
CONECT  108   48                                                            
CONECT  109   50                                                            
CONECT  110   53                                                            
CONECT  111   54                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
CONECT  114   56                                                            
CONECT  115   59                                                            
CONECT  116   60                                                            
CONECT  117   60                                                            
CONECT  118   61                                                            
CONECT  119   61                                                            
CONECT  120   62                                                            
CONECT  121   63                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  250    0
END

RDKit          3D

121125  0  0  0  0  0  0  0  0999 V2000
    0.7713    7.6652   -2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2810    7.1792   -1.5868 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633    6.4319   -0.2864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2996    5.1574   -0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1594    4.1871   -1.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5825    3.8846   -0.0643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    3.6786    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475    4.3815    1.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    2.7665   -0.6087 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3358    3.2535   -1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823    3.9821   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1347    3.3277   -0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    2.5038    0.1733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1375    1.6282    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    2.1569    2.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9047    0.1902    1.3766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1683   -0.4995    1.5463 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3938    0.1301    1.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6342    1.3584    1.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -0.7333    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8384   -0.3032    1.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9613   -1.0844    1.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8338   -2.3345    2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5877   -2.7698    2.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4593   -1.9722    2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.4801    0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4038   -1.9313    0.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -2.9049    0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1250   -3.6488    1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -3.1941    0.5762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8768   -3.3289   -0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6457   -4.4594   -1.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -5.7958   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534   -6.9078   -1.4843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -6.0143   -0.2194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -2.3388    1.2797 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1412   -2.5162    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -2.4594    2.6269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129   -2.7771    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8954   -3.8568    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -4.2917   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248   -5.6326   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -5.8365   -1.6828 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5773   -4.6464   -1.8244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6803   -4.2623   -2.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1784   -2.9738   -2.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5218   -2.0524   -1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4177   -2.4101   -1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -3.7047   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -1.9816   -0.7807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712   -0.6402   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8045   -0.3750   -2.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711    0.5865   -0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4144    0.5871    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.1037    1.6911 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6720    0.2452    3.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    0.8425    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345    0.8762    0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6285    1.6103    2.3070 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070    2.3764    2.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9720    1.5377    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    0.5316    2.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    1.7721   -0.9446 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    2.3936   -2.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5428    2.3754   -3.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6088    3.0571   -2.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485    2.5830   -2.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757    8.6818   -2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1797    7.6747   -3.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149    6.9442   -3.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    6.1828    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    7.0853   -0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8620    5.3567   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    4.6543   -0.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856    4.8614   -1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    3.8117    0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152    1.8280   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    3.9492   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5900    2.4126   -2.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3309    5.0269   -1.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3326    4.0419   -2.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3986    4.0950    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634    2.8462   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    0.0894    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1947   -1.5682    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9953    0.6718    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9489   -0.7776    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7401   -2.9379    2.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5013   -3.7510    3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.3736    2.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.0857   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -0.3042    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3054   -2.2478   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -4.2370    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -2.3888   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -3.6550   -0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -4.4202   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -4.3296   -1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -7.6554   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -6.9611   -2.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -1.4857    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -4.4641    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449   -6.4257   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -6.7152   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1552   -5.0236   -3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380   -2.6748   -3.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174   -1.0323   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.7037   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -2.5926   -1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.8265   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    1.7095    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156    0.1962    1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   -1.0121    1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4152   -0.2974    3.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171    1.5882    3.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1651    2.7809    3.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811    3.2573    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8472    2.2119    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    1.1115    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1533    0.7649    3.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    2.2366   -0.6389 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 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  2  0
 16 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 30 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 39 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 57 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  1  0
 53 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 66 67  2  0
 66  5  1  0
 13  9  1  0
 25 20  1  0
 49 41  1  0
 49 44  1  0
  1 68  1  0
  1 69  1  0
  1 70  1  0
  3 71  1  0
  3 72  1  0
  4 73  1  0
  4 74  1  0
  5 75  1  6
  6 76  1  0
  9 77  1  6
 10 78  1  0
 10 79  1  0
 11 80  1  0
 11 81  1  0
 12 82  1  0
 12 83  1  0
 16 84  1  1
 17 85  1  0
 21 86  1  0
 22 87  1  0
 23 88  1  0
 24 89  1  0
 25 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 30 94  1  1
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 34 99  1  0
 34100  1  0
 36101  1  0
 40102  1  0
 42103  1  0
 43104  1  0
 45105  1  0
 46106  1  0
 47107  1  0
 48108  1  0
 50109  1  0
 53110  1  1
 54111  1  0
 54112  1  0
 55113  1  1
 56114  1  0
 59115  1  0
 60116  1  0
 60117  1  0
 61118  1  0
 61119  1  0
 62120  1  0
 63121  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3S,7R,10Z,13R,17S,22AS)-1,8,11,14-tetrahydroxy-7-[(2S)-2-hydroxy-2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl]-13-[2-(C-hydroxycarbonimidoyl)ethyl]-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulfanyl)ethyl]-4,5,18-trioxo-3H,4H,5H,6H,7H,10H,13H,16H,17H,18H,20H,21H,22H,22ah-pyrrolo[1,2-N]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzenecarboximidate	Generator
N-[(3S,7R,10Z,13R,17S,22AS)-1,8,11,14-tetrahydroxy-7-[(2S)-2-hydroxy-2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl]-13-[2-(C-hydroxycarbonimidoyl)ethyl]-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulphanyl)ethyl]-4,5,18-trioxo-3H,4H,5H,6H,7H,10H,13H,16H,17H,18H,20H,21H,22H,22ah-pyrrolo[1,2-N]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzenecarboximidate	Generator
N-[(3S,7R,10Z,13R,17S,22AS)-1,8,11,14-tetrahydroxy-7-[(2S)-2-hydroxy-2-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]ethyl]-13-[2-(C-hydroxycarbonimidoyl)ethyl]-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulphanyl)ethyl]-4,5,18-trioxo-3H,4H,5H,6H,7H,10H,13H,16H,17H,18H,20H,21H,22H,22ah-pyrrolo[1,2-N]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzenecarboximidic acid	Generator

Chemical Formula

C₄₄H₅₄N₁₀O₁₂S

Average Mass

947.0300 Da

Monoisotopic Mass

946.36434 Da

IUPAC Name

N-[(3S,7R,10Z,13R,17S,22aS)-13-(2-carbamoylethyl)-7-[(2S)-2-hydroxy-2-[(2-hydroxyethyl)carbamoyl]ethyl]-10-[(1H-indol-3-yl)methylidene]-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxo-docosahydropyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzamide

Traditional Name

N-[(3S,7R,10Z,13R,17S,22aS)-13-(2-carbamoylethyl)-7-[(2S)-2-hydroxy-2-[(2-hydroxyethyl)carbamoyl]ethyl]-10-(1H-indol-3-ylmethylidene)-3-[2-(methylsulfanyl)ethyl]-1,4,5,8,11,14,18-heptaoxo-tetradecahydropyrrolo[1,2-n]1,4,7,10,14,17-hexaazacycloicosan-17-yl]benzamide

CAS Registry Number

Not Available

SMILES

CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)[C@@H](CCC(N)=O)NC(=O)\C(NC(=O)[C@@H](C[C@H](O)C(=O)NCCO)NC(=O)C1=O)=C\C1=CNC2=CC=CC=C12)NC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C44H54N10O12S/c1-67-19-15-28-36(58)43(65)52-31(21-34(56)42(64)46-16-18-55)40(62)51-30(20-25-22-47-27-11-6-5-10-26(25)27)39(61)50-29(13-14-35(45)57)38(60)48-23-32(53-37(59)24-8-3-2-4-9-24)44(66)54-17-7-12-33(54)41(63)49-28/h2-6,8-11,20,22,28-29,31-34,47,55-56H,7,12-19,21,23H2,1H3,(H2,45,57)(H,46,64)(H,48,60)(H,49,63)(H,50,61)(H,51,62)(H,52,65)(H,53,59)/b30-20-/t28-,29+,31+,32-,33-,34-/m0/s1

InChI Key

RIJAUTKWSDWZAH-MDUPEUTGSA-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
Jahnella	NPAtlas	24199909

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	-0.21	ALOGPS
logP	-3.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	340.42 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	242.36 m³·mol⁻¹	ChemAxon
Polarizability	96.54 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

NPA007780

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437172

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72793427

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Jahnellamide A (NP0012215)

MOL for NP0012215 (Jahnellamide A)

3D MOL for NP0012215 (Jahnellamide A)

3D SDF for NP0012215 (Jahnellamide A)

3D-SDF for NP0012215 (Jahnellamide A)

PDB for NP0012215 (Jahnellamide A)

3D PDB for NP0012215 (Jahnellamide A)

SMILES for NP0012215 (Jahnellamide A)

INCHI for NP0012215 (Jahnellamide A)

Structure for NP0012215 (Jahnellamide A)

3D Structure for NP0012215 (Jahnellamide A)