NP-MRD: Showing NP-Card for Myxovirescin A (NP0021961)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 07:12:02 UTC

Updated at

2021-07-15 17:37:46 UTC

NP-MRD ID

NP0021961

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Myxovirescin A

Provided By

NPAtlas

Description

Myxovirescin A is found in Myxococcus, Myxococcus flavescens AJ12298, Myxococcus virescens and Myxococcus virescens Mx v48. It was first documented in 1982 (PMID: 6819280).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108023D          

105105  0  0  0  0            999 V2000
   -7.3368    2.6360   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    1.7160   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9384    2.3579    0.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0640    1.2742    1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9386    0.1809    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.1332    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -1.8571    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.7767    0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7810   -1.8480   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -3.1744    0.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9736   -3.3070    1.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2382   -2.0011    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.3802    0.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9670   -3.9553   -0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2186   -5.1119   -0.8434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2765   -4.9966   -0.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8200   -3.7225   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.6888   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -3.6808   -1.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2327   -3.1166   -0.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6874   -1.8535   -0.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8065   -1.0550    0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7821   -2.1340    0.8556 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9600   -1.4800    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.4391    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.8515    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.8240    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.1560   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    3.1847   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8219    2.6916   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    3.7448   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.5921   -0.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4107    2.6725   -1.4420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6576    3.3318   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4828    3.3302    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.7016   -0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1820    1.9876   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    3.7486    0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0714    3.1542    0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7701    3.6846   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.5558    1.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2269    2.4228    2.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.7339    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    1.4771    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    3.6592   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    2.6476   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969    2.2202   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305    0.7912   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.4687   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    3.2318    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    2.5842    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.9761    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.1432    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -0.9838   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -1.8815   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238   -2.8145   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -3.5123    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.8538   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -3.6744    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -2.1511    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -1.2929    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.6160    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -4.6776   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -5.3415    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -3.6541    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -3.1393   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -5.0974   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -6.0549   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -5.1149    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -5.8861   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -4.6840   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -3.0609   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -3.8454   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -2.8842   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.2776   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.1978    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.3649   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.7843    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -2.7258    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -0.7154    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -2.2643    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -1.0754    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.1130    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.1883    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    2.3646    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    4.0892   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    3.5263   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    3.4497   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    4.5912   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938    4.1679   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9382   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.9674   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    2.1981   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    3.4655   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    4.4158   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    3.1112    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    1.9886    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.5184   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    4.5875   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    4.1649    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    2.0572    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    4.6602   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    4.1990    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    4.2522    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.1030    3.2578 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43  4  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  6  0  0  0
  8 53  1  6  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  1  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 14 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 77  1  6  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 34 95  1  6  0  0  0
 35 96  1  0  0  0  0
 36 97  1  1  0  0  0
 37 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 39101  1  6  0  0  0
 40102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 42105  1  0  0  0  0
M  END

     RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
   -7.3368    2.6360   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    1.7160   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    2.3579    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    1.2742    1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9386    0.1809    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.1332    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -1.8571    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.7767    0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7810   -1.8480   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -3.1744    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -3.3070    1.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2382   -2.0011    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.3802    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -3.9553   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -5.1119   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -4.9966   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -3.7225   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.6888   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -3.6808   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -3.1166   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.8535   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.0550    0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7821   -2.1340    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -1.4800    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.4391    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.8515    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.8240    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.1560   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    3.1847   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    2.6916   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    3.7448   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.5921   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    2.6725   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    3.3318   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4828    3.3302    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.7016   -0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1820    1.9876   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    3.7486    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    3.1542    0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7701    3.6846   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.5558    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    2.4228    2.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.7339    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    1.4771    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    3.6592   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    2.6476   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969    2.2202   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305    0.7912   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.4687   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    3.2318    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    2.5842    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.9761    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.1432    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -0.9838   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -1.8815   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238   -2.8145   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -3.5123    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.8538   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -3.6744    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -2.1511    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -1.2929    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.6160    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -4.6776   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -5.3415    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -3.6541    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -3.1393   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -5.0974   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -6.0549   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -5.1149    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -5.8861   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -4.6840   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -3.0609   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -3.8454   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -2.8842   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.2776   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.1978    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.3649   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.7843    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -2.7258    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -0.7154    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -2.2643    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -1.0754    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.1130    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.1883    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    2.3646    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    4.0892   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    3.5263   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    3.4497   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    4.5912   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938    4.1679   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9382   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.9674   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    2.1981   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    3.4655   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    4.4158   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    3.1112    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    1.9886    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.5184   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    4.5875   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    4.1649    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    2.0572    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    4.6602   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    4.1990    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    4.2522    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.1030    3.2578 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43  4  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  1
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  6
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 29 86  1  0
 29 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  6
 35 96  1  0
 36 97  1  1
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  6
 40102  1  0
 41103  1  0
 41104  1  0
 42105  1  0
M  END


  Mrv1652307042108023D          

105105  0  0  0  0            999 V2000
   -7.3368    2.6360   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    1.7160   -0.7986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9384    2.3579    0.4970 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0640    1.2742    1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9386    0.1809    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.1332    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -1.8571    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.7767    0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7810   -1.8480   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -3.1744    0.6975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9736   -3.3070    1.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2382   -2.0011    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.3802    0.2502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9670   -3.9553   -0.2130 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2186   -5.1119   -0.8434 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2765   -4.9966   -0.5790 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8200   -3.7225   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.6888   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -3.6808   -1.8206 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2327   -3.1166   -0.9719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6874   -1.8535   -0.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8065   -1.0550    0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7821   -2.1340    0.8556 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9600   -1.4800    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.4391    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.8515    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.8240    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.1560   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    3.1847   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8219    2.6916   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    3.7448   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.5921   -0.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4107    2.6725   -1.4420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6576    3.3318   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4828    3.3302    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.7016   -0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1820    1.9876   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    3.7486    0.4373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0714    3.1542    0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7701    3.6846   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.5558    1.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2269    2.4228    2.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.7339    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    1.4771    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    3.6592   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    2.6476   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969    2.2202   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305    0.7912   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.4687   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    3.2318    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    2.5842    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.9761    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.1432    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -0.9838   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -1.8815   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238   -2.8145   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -3.5123    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.8538   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -3.6744    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -2.1511    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -1.2929    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.6160    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -4.6776   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -5.3415    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -3.6541    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -3.1393   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -5.0974   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -6.0549   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -5.1149    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -5.8861   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -4.6840   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -3.0609   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -3.8454   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -2.8842   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.2776   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.1978    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.3649   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.7843    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -2.7258    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -0.7154    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -2.2643    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -1.0754    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.1130    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.1883    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    2.3646    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    4.0892   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    3.5263   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    3.4497   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    4.5912   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938    4.1679   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9382   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.9674   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    2.1981   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    3.4655   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    4.4158   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    3.1112    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    1.9886    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.5184   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    4.5875   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    4.1649    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    2.0572    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    4.6602   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    4.1990    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    4.2522    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.1030    3.2578 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43  4  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2 48  1  0  0  0  0
  2 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  4 52  1  6  0  0  0
  8 53  1  6  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 57  1  0  0  0  0
 10 58  1  0  0  0  0
 11 59  1  1  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
 13 64  1  0  0  0  0
 14 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 19 71  1  0  0  0  0
 19 72  1  0  0  0  0
 20 73  1  0  0  0  0
 20 74  1  0  0  0  0
 21 75  1  0  0  0  0
 21 76  1  0  0  0  0
 22 77  1  6  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 24 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 27 85  1  0  0  0  0
 29 86  1  0  0  0  0
 29 87  1  0  0  0  0
 31 88  1  0  0  0  0
 31 89  1  0  0  0  0
 31 90  1  0  0  0  0
 32 91  1  0  0  0  0
 32 92  1  0  0  0  0
 33 93  1  0  0  0  0
 33 94  1  0  0  0  0
 34 95  1  6  0  0  0
 35 96  1  0  0  0  0
 36 97  1  1  0  0  0
 37 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 39101  1  6  0  0  0
 40102  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 42105  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021961

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])N([H])C(=O)[C@@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(\C([H])=C(\[H])/C(/[H])=C(C([H])([H])OC([H])([H])[H])\C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10-,28-16+/t25-,26-,27-,30+,31+,32-,33+/m1/s1

> <INCHI_KEY>
VQWNGCSUNKJFLW-JXGHHPSQSA-N

> <FORMULA>
C35H61NO8

> <MOLECULAR_WEIGHT>
623.872

> <EXACT_MASS>
623.439717928

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
71.83410991942122

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,8R,9S,12E,14Z,16S,25R,27R)-16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.126425637333332

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.333086982253892

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.689933975333073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.890620012708088

> <JCHEM_POLAR_SURFACE_AREA>
142.39000000000001

> <JCHEM_REFRACTIVITY>
175.05460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,8R,9S,12E,14Z,16S,25R,27R)-16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
   -7.3368    2.6360   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    1.7160   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    2.3579    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    1.2742    1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9386    0.1809    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.1332    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -1.8571    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.7767    0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7810   -1.8480   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -3.1744    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -3.3070    1.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2382   -2.0011    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.3802    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -3.9553   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -5.1119   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -4.9966   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -3.7225   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.6888   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -3.6808   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -3.1166   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.8535   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.0550    0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7821   -2.1340    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -1.4800    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.4391    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.8515    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.8240    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.1560   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    3.1847   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    2.6916   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    3.7448   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.5921   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    2.6725   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    3.3318   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4828    3.3302    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.7016   -0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1820    1.9876   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    3.7486    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    3.1542    0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7701    3.6846   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.5558    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    2.4228    2.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.7339    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    1.4771    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    3.6592   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    2.6476   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969    2.2202   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305    0.7912   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.4687   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    3.2318    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    2.5842    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.9761    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.1432    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -0.9838   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -1.8815   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238   -2.8145   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -3.5123    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.8538   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -3.6744    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -2.1511    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -1.2929    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.6160    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -4.6776   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -5.3415    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -3.6541    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -3.1393   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -5.0974   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -6.0549   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -5.1149    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -5.8861   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -4.6840   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -3.0609   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -3.8454   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -2.8842   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.2776   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.1978    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.3649   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.7843    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -2.7258    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -0.7154    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -2.2643    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -1.0754    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.1130    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.1883    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    2.3646    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    4.0892   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    3.5263   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    3.4497   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    4.5912   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938    4.1679   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9382   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.9674   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    2.1981   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    3.4655   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    4.4158   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    3.1112    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    1.9886    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.5184   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    4.5875   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    4.1649    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    2.0572    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    4.6602   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    4.1990    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    4.2522    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.1030    3.2578 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43  4  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  1
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  6
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 29 86  1  0
 29 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  6
 35 96  1  0
 36 97  1  1
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  6
 40102  1  0
 41103  1  0
 41104  1  0
 42105  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.337   2.636  -1.574  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.454   1.716  -0.799  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.938   2.358   0.497  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.064   1.274   1.142  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.939   0.181   1.353  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.601  -1.133   1.460  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.893  -1.857   2.445  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.840  -1.777   0.359  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.781  -1.848  -0.842  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.430  -3.174   0.698  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.974  -3.307   1.074  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.238  -2.001   1.073  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.342  -4.380   0.250  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.967  -3.955  -0.213  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.219  -5.112  -0.843  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.276  -4.997  -0.579  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.820  -3.723  -1.109  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.201  -2.689  -0.964  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.115  -3.681  -1.821  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.233  -3.117  -0.972  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.687  -1.853  -0.320  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.806  -1.055   0.348  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.782  -2.134   0.856  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.960  -1.480   1.550  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.249  -0.439   1.578  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.313   0.852   1.843  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.930   1.824   0.971  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.534   2.156  -0.241  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.305   3.185  -0.992  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.822   2.692  -2.188  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.515   3.745  -2.785  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.341   1.592  -0.932  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.411   2.672  -1.442  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.658   3.332  -0.318  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.483   3.330   0.809  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.325   2.702  -0.057  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.182   1.988  -1.115  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.674   3.749   0.437  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.071   3.154   0.497  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.770   3.685  -0.609  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.815   3.556   1.730  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.227   2.423   2.534  0.00  0.00           N+0
HETATM   43  C   UNK     0      -4.457   1.734   2.415  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.113   1.477   3.482  0.00  0.00           O+0
HETATM   45  H   UNK     0      -6.928   3.659  -1.682  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.392   2.648  -1.219  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.397   2.220  -2.619  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.030   0.791  -0.575  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.556   1.469  -1.408  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.367   3.232   0.187  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.795   2.584   1.170  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.329   0.976   0.390  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.993  -1.143   0.019  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.677  -0.984  -1.509  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.821  -1.882  -0.464  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.624  -2.814  -1.375  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.110  -3.512   1.530  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.662  -3.854  -0.146  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.955  -3.674   2.143  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.298  -2.151   1.682  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.841  -1.293   1.690  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.979  -1.616   0.087  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.961  -4.678  -0.626  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.193  -5.341   0.825  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.375  -3.654   0.672  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.105  -3.139  -0.951  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.385  -5.097  -1.935  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.560  -6.055  -0.419  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.451  -5.115   0.504  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.740  -5.886  -1.067  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.416  -4.684  -2.196  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.969  -3.061  -2.752  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.475  -3.845  -0.196  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.064  -2.884  -1.666  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.178  -1.278  -1.107  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.984  -2.198   0.478  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.314  -0.365  -0.324  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.212  -2.784   1.527  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.197  -2.726   0.019  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.375  -0.715   0.859  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.744  -2.264   1.656  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.654  -1.075   2.517  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.756  -1.113   2.296  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.867   1.188   2.808  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.814   2.365   1.375  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.723   4.089  -1.214  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.190   3.526  -0.397  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.971   3.450  -3.757  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.818   4.591  -3.022  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.294   4.168  -2.115  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.743   0.938  -0.261  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.716   0.967  -1.753  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.729   2.198  -2.181  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.950   3.466  -2.002  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.493   4.416  -0.569  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.971   3.111   1.642  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.439   1.989   0.798  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.448   2.518  -1.893  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.605   4.588  -0.292  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.360   4.165   1.413  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.057   2.057   0.329  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.590   4.660  -0.701  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.102   4.199   2.331  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.650   4.252   1.502  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.545   2.103   3.258  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    1    3   48   49                                             
CONECT    3    2    4   50   51                                             
CONECT    4    3    5   43   52                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   53                                             
CONECT    9    8   54   55   56                                             
CONECT   10    8   11   57   58                                             
CONECT   11   10   12   13   59                                             
CONECT   12   11   60   61   62                                             
CONECT   13   11   14   63   64                                             
CONECT   14   13   15   65   66                                             
CONECT   15   14   16   67   68                                             
CONECT   16   15   17   69   70                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   71   72                                             
CONECT   20   19   21   73   74                                             
CONECT   21   20   22   75   76                                             
CONECT   22   21   23   25   77                                             
CONECT   23   22   24   78   79                                             
CONECT   24   23   80   81   82                                             
CONECT   25   22   26   83                                                  
CONECT   26   25   27   84                                                  
CONECT   27   26   28   85                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30   86   87                                             
CONECT   30   29   31                                                       
CONECT   31   30   88   89   90                                             
CONECT   32   28   33   91   92                                             
CONECT   33   32   34   93   94                                             
CONECT   34   33   35   36   95                                             
CONECT   35   34   96                                                       
CONECT   36   34   37   38   97                                             
CONECT   37   36   98                                                       
CONECT   38   36   39   99  100                                             
CONECT   39   38   40   41  101                                             
CONECT   40   39  102                                                       
CONECT   41   39   42  103  104                                             
CONECT   42   41   43  105                                                  
CONECT   43   42   44    4                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   10                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  210    0
END

RDKit          3D

105105  0  0  0  0  0  0  0  0999 V2000
   -7.3368    2.6360   -1.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537    1.7160   -0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    2.3579    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0640    1.2742    1.1421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9386    0.1809    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -1.1332    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8925   -1.8571    2.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8396   -1.7767    0.3588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7810   -1.8480   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -3.1744    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -3.3070    1.0741 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2382   -2.0011    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -4.3802    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670   -3.9553   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2186   -5.1119   -0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765   -4.9966   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -3.7225   -1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014   -2.6888   -0.9637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -3.6808   -1.8206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2327   -3.1166   -0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874   -1.8535   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8065   -1.0550    0.3477 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7821   -2.1340    0.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600   -1.4800    1.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.4391    1.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134    0.8515    1.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    1.8240    0.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.1560   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049    3.1847   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8219    2.6916   -2.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    3.7448   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.5921   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    2.6725   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    3.3318   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4828    3.3302    0.8085 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252    2.7016   -0.0569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1820    1.9876   -1.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    3.7486    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0714    3.1542    0.4965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7701    3.6846   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151    3.5558    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    2.4228    2.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.7339    2.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1126    1.4771    3.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    3.6592   -1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3922    2.6476   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3969    2.2202   -2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0305    0.7912   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560    1.4687   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3674    3.2318    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7954    2.5842    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3293    0.9761    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9928   -1.1432    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6768   -0.9838   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8210   -1.8815   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238   -2.8145   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1099   -3.5123    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6624   -3.8538   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553   -3.6744    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -2.1511    1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409   -1.2929    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9793   -1.6160    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -4.6776   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -5.3415    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -3.6541    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051   -3.1393   -0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -5.0974   -1.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -6.0549   -0.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512   -5.1149    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7398   -5.8861   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163   -4.6840   -2.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -3.0609   -2.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4750   -3.8454   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -2.8842   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782   -1.2776   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842   -2.1978    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140   -0.3649   -0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122   -2.7843    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968   -2.7258    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748   -0.7154    0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7443   -2.2643    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6539   -1.0754    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -1.1130    2.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    1.1883    2.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    2.3646    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    4.0892   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1897    3.5263   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9709    3.4497   -3.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180    4.5912   -3.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2938    4.1679   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.9382   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160    0.9674   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    2.1981   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9503    3.4655   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933    4.4158   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    3.1112    1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    1.9886    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    2.5184   -1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054    4.5875   -0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    4.1649    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565    2.0572    0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898    4.6602   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    4.1990    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    4.2522    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.1030    3.2578 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 28 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43  4  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  8 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  1
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 22 77  1  6
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 25 83  1  0
 26 84  1  0
 27 85  1  0
 29 86  1  0
 29 87  1  0
 31 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  6
 35 96  1  0
 36 97  1  1
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  6
 40102  1  0
 41103  1  0
 41104  1  0
 42105  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₆₁NO₈

Average Mass

623.8720 Da

Monoisotopic Mass

623.43972 Da

IUPAC Name

(2S,6S,8R,9S,12E,14Z,16S,25R,27R)-16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione

Traditional Name

(2S,6S,8R,9S,12E,14Z,16S,25R,27R)-16-ethyl-6,8,9-trihydroxy-12-(methoxymethyl)-25,27-dimethyl-2-propyl-1-oxa-4-azacyclooctacosa-12,14-diene-3,20,28-trione

CAS Registry Number

Not Available

SMILES

CCC[C@@H]1OC(=O)[C@H](C)C[C@H](C)CCCCC(=O)CCC[C@H](CC)\C=C/C=C(COC)\CC[C@H](O)[C@H](O)C[C@H](O)CNC1=O

InChI Identifier

InChI=1S/C35H61NO8/c1-6-12-33-34(41)36-23-30(38)22-32(40)31(39)20-19-28(24-43-5)16-10-14-27(7-2)15-11-18-29(37)17-9-8-13-25(3)21-26(4)35(42)44-33/h10,14,16,25-27,30-33,38-40H,6-9,11-13,15,17-24H2,1-5H3,(H,36,41)/b14-10-,28-16+/t25-,26-,27-,30+,31+,32-,33+/m1/s1

InChI Key

VQWNGCSUNKJFLW-JXGHHPSQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Myxococcus	NPAtlas	6819280
Myxococcus flavescens AJ12298	Bacteria	KNApSAcK
Myxococcus virescens	LOTUS Database	35616633
Myxococcus virescens Mx v48	Bacteria	KNApSAcK

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	4.57	ALOGPS
logP	5.13	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	175.05 m³·mol⁻¹	ChemAxon
Polarizability	71.83 Å³	ChemAxon
Number of Rings	1	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

Gerth K, Irschik H, Reichenbach H, Trowitzsch W: The myxovirescins, a family of antibiotics from Myxococcus virescens (Myxobacterales). J Antibiot (Tokyo). 1982 Nov;35(11):1454-9. doi: 10.7164/antibiotics.35.1454. [PubMed:6819280 ]

Showing NP-Card for Myxovirescin A (NP0021961)

MOL for NP0021961 (Myxovirescin A)

3D MOL for NP0021961 (Myxovirescin A)

3D SDF for NP0021961 (Myxovirescin A)

3D-SDF for NP0021961 (Myxovirescin A)

PDB for NP0021961 (Myxovirescin A)

3D PDB for NP0021961 (Myxovirescin A)

SMILES for NP0021961 (Myxovirescin A)

INCHI for NP0021961 (Myxovirescin A)

Structure for NP0021961 (Myxovirescin A)

3D Structure for NP0021961 (Myxovirescin A)