NP-MRD: Showing NP-Card for Vitilevuamide (NP0080119)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 01:10:45 UTC

Updated at

2025-02-27 00:08:31 UTC

NP-MRD ID

NP0080119

Natural Product DOI

https://doi.org/10.57994/3722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Vitilevuamide

Description

Vitilevuamide is found in Didemnum cucliferum and Polysyncraton lithostrotum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203102D          

113117  0  0  1  0            999 V2000
    1.7268   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -0.9572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7103   -0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    0.2909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1261   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -0.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -1.2706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3569   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9858   -2.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707   -2.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0071   -3.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980   -4.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549   -4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711   -4.6461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8453   -5.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807   -6.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -5.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -3.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816   -2.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1477   -1.7311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3445   -0.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970    0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    0.8573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2003    1.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    1.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3158    0.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951    0.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   -1.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0379   -1.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -3.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9255   -3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -3.6466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0209   -2.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9346   -1.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -2.2995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9441   -2.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336   -2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   -2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -2.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -3.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -4.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810   -4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926   -3.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709   -5.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788   -7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -7.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -7.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5151   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9265    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1651   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7537   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.9297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1085    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344   -3.0692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2086   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6365   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023   -3.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2391   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    2.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8282    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -0.9303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0760   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -1.4549    0.0000 C   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  2  0  0  0  0
  3  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  2  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 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  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 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
 31 61  1  0  0  0  0
 61 62  2  0  0  0  0
 59 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 64 69  1  0  0  0  0
 56 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 55 72  1  0  0  0  0
 51 73  1  0  0  0  0
  1 73  1  0  0  0  0
 73 74  2  0  0  0  0
 47 75  1  1  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 43 83  1  1  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  2  0  0  0  0
 84 89  1  0  0  0  0
 39 90  1  1  0  0  0
 35 91  1  1  0  0  0
 91 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92 94  1  0  0  0  0
 94 95  1  0  0  0  0
 30 96  1  1  0  0  0
 20 97  1  6  0  0  0
 97 98  1  1  0  0  0
 97 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
 15102  1  1  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
 11105  1  1  0  0  0
105106  1  0  0  0  0
106107  1  6  0  0  0
106108  1  0  0  0  0
108109  1  0  0  0  0
  2110  1  6  0  0  0
110111  1  6  0  0  0
110112  1  0  0  0  0
112113  1  0  0  0  0
M  END

     RDKit          3D

227231  0  0  0  0  0  0  0  0999 V2000
    5.4407   -6.2438   -2.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -5.4855   -1.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -4.5630   -1.9206 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920   -4.2168   -1.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -2.9926   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400   -4.9733   -2.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3616   -6.4591   -1.9397 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8114   -7.0241   -0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -7.0769   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234   -8.5932   -2.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -4.4661   -1.1124 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5419   -3.3071   -1.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -2.4895   -0.1717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4654   -2.8212   -2.2304 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2886   -3.9560   -2.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180   -4.1880   -1.7208 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728   -3.4210   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480   -3.5055    0.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4870   -4.6770    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4820   -5.9150    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7980   -6.0658    2.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2961   -7.0645    0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483   -8.3585    1.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165   -9.4734    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5819  -10.6625    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8970   -9.1941   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -2.3400    0.4802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6764   -1.9856   -0.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3161   -1.6429    1.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7760   -1.1018    2.6776 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9110   -0.7957    3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4650   -0.4650    4.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1823    0.8321    5.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662    1.1399    6.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6235    0.1530    7.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9053   -1.1363    7.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3139   -1.4250    5.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8045   -0.0290    2.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -0.3911    2.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0158    1.3326    2.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    1.9728    1.6168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7105    1.3275    0.4007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9673    3.4225    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0271    3.8968    0.7507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9485    4.3035    1.5864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399    4.5248    1.0104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7254    5.7584    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1382    6.9966    0.8241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1834    7.4742    1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    8.1070   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6362    9.4155    0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981    3.4465    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0116    2.7956   -0.4668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7453    3.0537    0.0398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6276    3.7532   -0.4787 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0033    2.9278   -1.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    2.2743   -1.2669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    2.8204   -2.8854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012    2.5087   -3.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6840    3.7392   -3.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2378    4.6697   -4.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3533    5.6762   -4.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    6.5249   -5.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4451    6.3922   -6.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    5.3793   -6.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130    4.5393   -5.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485    1.8440   -4.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    2.4041   -5.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    0.7504   -5.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503    0.5136   -5.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7206   -0.1413   -4.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220   -0.7446   -3.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4803   -0.6439   -4.5671 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2054   -0.9649   -3.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.0339   -4.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -2.1410   -3.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    4.0103    0.5751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1293    4.9103    1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451    4.5421   -0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.3189    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    6.4951   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7354    4.8645    1.0031 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6398    5.5113    2.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.8841    2.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    5.3411    0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9231    4.6337   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758    5.1932   -1.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4580    3.2541   -0.0019 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9058    3.2546    1.4112 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4932    2.1110    1.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    4.3818    1.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2973    4.5280    2.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2558    5.5471    2.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    2.2704   -0.3760 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    2.7036   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599    1.0504    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9561    0.9225    0.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9955   -0.1927    0.3581 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1425   -0.2493   -0.5977 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9297   -1.4970   -0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7344   -0.1271   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0945   -1.3078    0.0555 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -2.3668    0.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -2.4374    1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -3.5302    1.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7816   -3.2576    2.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6132   -4.2079    3.5534 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0211   -4.3517    2.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077   -5.5449    3.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287   -6.3802    4.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7504   -4.7441    1.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -5.6874    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813   -6.9098    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4200   -6.1698   -3.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1013   -6.9515   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -3.9988   -2.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -4.7622   -3.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0748   -6.7383   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9907   -6.1911    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462   -7.5848   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -7.6902   -0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -6.7448   -1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -6.7230   -3.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -8.9338   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -8.9094   -2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265   -9.0237   -3.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0331   -5.1231   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380   -2.1286   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -3.6311   -3.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -4.8996   -2.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -3.9907    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976   -2.3684   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491   -3.6204    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0636   -4.5950   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3614   -6.8341    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -7.1762   -0.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9043   -8.6785    0.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0486   -8.3184    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7096   -9.7969   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3553   -1.5098    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2427   -1.9736    3.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952   -0.1573    3.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4403   -1.8054    3.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    1.6506    4.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5402    2.1528    6.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2927    0.4095    8.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -1.9257    7.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5467   -2.4473    5.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    2.0031    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9686    1.8862    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9848    2.0975   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0017    0.6567   -0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6312    0.7638    0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1428    5.0254    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    4.8482    1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558    5.5663   -0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    5.9421   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    6.9375    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388    6.7221    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    8.0550    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    8.2311    2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101    8.2339   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    7.7591   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7856   10.0411    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4204    9.3123    1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843   10.0148   -0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5379    2.0478    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7996    4.7452   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    2.9758   -3.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3520    1.8832   -2.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995    3.3357   -3.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    4.3044   -2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717    5.7933   -3.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    7.3426   -5.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    7.0753   -7.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7348    5.2401   -7.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    3.7423   -6.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -0.2813   -6.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2679    1.3608   -6.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592   -0.9922   -5.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3856    0.5833   -4.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0230   -1.7528   -3.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -0.0330   -2.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -1.2609   -5.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.6501   -3.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    3.0161    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    5.5176    2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924    5.6905    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024    4.3301    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    3.7936    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8126    5.1012    2.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    5.2537    2.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730    7.2704    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    6.3655    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    3.0748   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    3.5806    2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265    2.0637    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    4.0280    1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5629    5.3390    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8328    6.4754    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1197    5.2071    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426    5.6139    4.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4528    3.7695   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2626    2.4077   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    2.1512   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261   -0.2781    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8533    0.6024   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190   -2.3761   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055   -1.3825   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9774   -1.7667    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2639    0.7380   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9948   -1.0712   -2.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553    0.0202   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866   -1.2436   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.6316    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825   -3.2008    3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1835   -2.2130    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7978   -3.7426    4.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052   -3.3646    2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0764   -5.1050    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   -4.7428    3.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1678   -5.3770    4.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -6.1397    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014   -7.0857    5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6051   -5.6656    5.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6605   -6.9169    3.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -4.9046    1.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
 51 50  1  0
 50 48  1  0
 48 49  1  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  2  0
 43 41  1  0
 41 42  1  0
 41 40  1  0
 40 38  1  0
 38 39  2  0
 38 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 30 29  1  0
 29 27  1  0
 27 28  2  0
 27 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 76  1  0
 76 74  1  0
 74 75  2  0
 74 73  1  0
 73 72  1  0
 72 71  1  0
 71 70  1  0
 70 69  1  0
 69 67  1  0
 67 68  2  0
 67 59  1  0
 59 60  1  0
 60 61  1  0
 61 62  2  0
 62 63  1  0
 63 64  2  0
 64 65  1  0
 65 66  2  0
 59 58  1  0
 58 56  1  0
 56 57  2  0
 56 55  1  0
 55 54  1  0
 54 52  1  0
 52 53  2  0
 55 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  2  0
 80 82  1  0
 82 83  1  0
 83 84  1  0
 82 85  1  0
 85 86  1  0
 86 87  2  0
 86 88  1  0
 88 89  1  0
 89 90  1  0
 89 91  1  0
 91 92  1  0
 92 93  1  0
 88 94  1  0
 94 95  1  0
 94 96  1  0
 96 97  2  0
 96 98  1  0
 98102  1  0
102103  1  0
103104  2  0
103105  1  0
105106  1  0
106107  1  0
107108  1  0
107109  1  0
109110  1  0
105111  1  0
111112  1  0
112113  2  0
112  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 98 99  1  0
 99100  1  0
 99101  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 26  1  0
 24 25  2  0
 52 46  1  0
 37 32  1  0
 12 14  1  0
 69 73  1  0
 66 61  1  0
 51164  1  0
 51165  1  0
 51166  1  0
 50162  1  0
 50163  1  0
 48158  1  1
 49159  1  0
 49160  1  0
 49161  1  0
 47156  1  0
 47157  1  0
 46155  1  1
 45154  1  0
 41150  1  1
 42151  1  0
 42152  1  0
 42153  1  0
 40149  1  0
 30141  1  1
 31142  1  0
 31143  1  0
 33144  1  0
 34145  1  0
 35146  1  0
 36147  1  0
 37148  1  0
 29140  1  0
 18133  1  1
 17131  1  0
 17132  1  0
 15129  1  0
 15130  1  0
 14128  1  1
 76185  1  0
 73184  1  6
 72182  1  0
 72183  1  0
 71180  1  0
 71181  1  0
 70178  1  0
 70179  1  0
 59170  1  1
 60171  1  0
 60172  1  0
 62173  1  0
 63174  1  0
 64175  1  0
 65176  1  0
 66177  1  0
 58169  1  0
 55168  1  6
 54167  1  0
 77186  1  1
 78187  1  0
 78188  1  0
 78189  1  0
 82190  1  1
 83191  1  0
 83192  1  0
 84193  1  0
 85194  1  0
 88195  1  6
 89196  1  1
 90197  1  0
 91198  1  0
 91199  1  0
 93200  1  0
 93201  1  0
 93202  1  0
 95203  1  0
 95204  1  0
 95205  1  0
 98206  1  1
102214  1  0
105215  1  6
106216  1  0
106217  1  0
107218  1  1
108219  1  0
108220  1  0
108221  1  0
109222  1  0
109223  1  0
110224  1  0
110225  1  0
110226  1  0
111227  1  0
  1114  1  0
  1115  1  0
  3116  1  0
  6117  1  6
 11127  1  0
  7118  1  6
  8119  1  0
  8120  1  0
  8121  1  0
  9122  1  0
  9123  1  0
 10124  1  0
 10125  1  0
 10126  1  0
 99207  1  1
100208  1  0
100209  1  0
100210  1  0
101211  1  0
101212  1  0
101213  1  0
 19134  1  0
 22135  1  0
 22136  1  0
 23137  1  0
 23138  1  0
 26139  1  0
M  END


  Mrv1652304292203102D          

113117  0  0  1  0            999 V2000
    1.7268   -1.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -0.9572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7103   -0.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    0.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0185    0.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901    2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853    0.9829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979    0.2909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1261   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7165    0.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485   -0.9161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -1.2706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3569   -1.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9459   -1.2385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9858   -2.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707   -2.9316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0071   -3.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980   -4.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4549   -4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6711   -4.6461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8453   -5.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807   -6.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8500   -4.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -5.2433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869   -3.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1816   -2.6707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1477   -1.7311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3445   -0.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970    0.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0769    0.8573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2003    1.6808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0472    1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    2.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    1.1375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3158    0.4949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769   -0.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2951    0.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5284   -1.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0379   -1.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -2.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -1.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6480   -3.1623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9255   -3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517   -3.6466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -3.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.9440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0209   -2.2397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8946   -1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -1.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553   -0.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9346   -1.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5500   -1.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5541   -0.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -2.2995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9441   -2.7442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336   -2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7914   -1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712   -2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397   -2.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839   -2.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9598   -3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1913   -3.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -1.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -1.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -3.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -4.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1810   -4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5926   -3.8446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5709   -5.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0546   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1788   -7.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -7.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8857   -7.6869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9287   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5151   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9265    0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7515    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1651   -0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7537   -0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482    1.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930    1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.9297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1085    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9017    0.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7344   -3.0692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2086   -2.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6365   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023   -3.7691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2391   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -0.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744    0.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050    0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992    2.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8282    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -0.9303    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0760   -0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0977   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9587   -1.4549    0.0000 C   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  2  0  0  0  0
  3  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  2  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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 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  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 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
 31 61  1  0  0  0  0
 61 62  2  0  0  0  0
 59 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 64 69  1  0  0  0  0
 56 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 55 72  1  0  0  0  0
 51 73  1  0  0  0  0
  1 73  1  0  0  0  0
 73 74  2  0  0  0  0
 47 75  1  1  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 76 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  1  0  0  0  0
 43 83  1  1  0  0  0
 83 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  2  0  0  0  0
 84 89  1  0  0  0  0
 39 90  1  1  0  0  0
 35 91  1  1  0  0  0
 91 92  1  0  0  0  0
 92 93  1  1  0  0  0
 92 94  1  0  0  0  0
 94 95  1  0  0  0  0
 30 96  1  1  0  0  0
 20 97  1  6  0  0  0
 97 98  1  1  0  0  0
 97 99  1  0  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
 15102  1  1  0  0  0
102103  1  0  0  0  0
102104  1  0  0  0  0
 11105  1  1  0  0  0
105106  1  0  0  0  0
106107  1  6  0  0  0
106108  1  0  0  0  0
108109  1  0  0  0  0
  2110  1  6  0  0  0
110111  1  6  0  0  0
110112  1  0  0  0  0
112113  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](NC1=O)[C@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)COC)N(C)C(=O)[C@@H](NC(=O)[C@@H](C[C@H](C)CC)NC(=O)C(=C)NC(=O)[C@H](NC2=O)[C@@H](C)CC)C(C)C)NC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C77H114N14O21S/c1-14-41(6)32-49-67(100)87-60(40(4)5)76(109)90(12)63(57(93)37-111-13)74(107)85-53(36-92)77(110)112-46(11)62-73(106)84-52(35-48-26-21-18-22-27-48)75(108)91-31-23-28-56(91)71(104)86-55(70(103)88-61(43(8)16-3)72(105)79-45(10)65(98)81-49)39-113-38-54(80-58(94)29-30-59(95)96)69(102)83-51(34-47-24-19-17-20-25-47)66(99)78-44(9)64(97)82-50(68(101)89-62)33-42(7)15-2/h17-22,24-27,40-44,46,49-57,60-63,92-93H,10,14-16,23,28-39H2,1-9,11-13H3,(H,78,99)(H,79,105)(H,80,94)(H,81,98)(H,82,97)(H,83,102)(H,84,106)(H,85,107)(H,86,104)(H,87,100)(H,88,103)(H,89,101)(H,95,96)/t41-,42+,43+,44-,46+,49-,50-,51-,52+,53+,54+,55?,56-,57+,60+,61-,62+,63-/m1/s1

> <INCHI_KEY>
UFOVYHGILLJGLP-CUUVIILQSA-N

> <FORMULA>
C77H114N14O21S

> <MOLECULAR_WEIGHT>
1603.9

> <EXACT_MASS>
1602.800367921

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
227

> <JCHEM_AVERAGE_POLARIZABILITY>
165.61014943683648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,4R,10R,13S,16R,19S,22S,23S,26R,29R,32R,35R,41R,47S)-32,47-dibenzyl-4-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxy-2-methoxyethyl]-19-(hydroxymethyl)-15,22,29-trimethyl-10-[(2R)-2-methylbutyl]-26-[(2S)-2-methylbutyl]-7-methylidene-2,5,8,11,14,17,20,25,28,31,34,40,46,49-tetradecaoxo-13-(propan-2-yl)-21-oxa-37-thia-3,6,9,12,15,18,24,27,30,33,39,45,48-tridecaazatricyclo[21.15.11.0^{41,45}]nonatetracontan-35-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
-0.9273671180000018

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.161086017422233

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.033810651625077

> <JCHEM_POLAR_SURFACE_AREA>
503.10999999999984

> <JCHEM_REFRACTIVITY>
409.21909999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,4R,10R,13S,16R,19S,22S,23S,26R,29R,32R,35R,41R,47S)-32,47-dibenzyl-4-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxy-2-methoxyethyl]-19-(hydroxymethyl)-13-isopropyl-15,22,29-trimethyl-10-[(2R)-2-methylbutyl]-26-[(2S)-2-methylbutyl]-7-methylidene-2,5,8,11,14,17,20,25,28,31,34,40,46,49-tetradecaoxo-21-oxa-37-thia-3,6,9,12,15,18,24,27,30,33,39,45,48-tridecaazatricyclo[21.15.11.0^{41,45}]nonatetracontan-35-yl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  N   UNK     0       3.223  -3.378   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.985  -1.787   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.193  -0.193   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.747   0.568   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       3.768   1.279   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.730   2.491   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.715   3.794   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.242   2.872   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.024   4.580   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       7.439   1.835   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       8.396   0.543   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.569  -0.564   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.671   0.804   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      10.731  -1.710   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      12.379  -2.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.733  -3.257   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.832  -2.312   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      14.907  -4.551   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.990  -5.926   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.185  -5.472   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.813  -6.905   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.290  -7.713   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      15.783  -7.894   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      14.319  -8.673   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.645 -10.538   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.777 -12.158   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.787  -8.167   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.965  -9.787   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      11.922  -6.788   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.539  -4.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.476  -3.231   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      11.843  -1.457   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      11.660   0.110   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      13.248   0.148   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.344   1.600   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      11.574   3.138   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      13.155   3.019   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.571   4.648   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.503   2.123   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      15.523   0.924   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      16.010  -0.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.351   0.937   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.920  -2.095   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      15.004  -3.469   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      13.673  -4.710   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.629  -3.637   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.410  -5.903   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.061  -6.478   0.000  0.00  0.00           C+0
HETATM   49  S   UNK     0       8.870  -6.807   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0       7.161  -6.419   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.660  -5.495   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       5.639  -4.181   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       5.403  -2.507   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       3.774  -2.552   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.076  -1.159   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0       7.345  -2.032   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       8.493  -2.855   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       8.501  -1.162   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.974  -4.292   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0       9.229  -5.123   0.000  0.00  0.00           N+0
HETATM   61  C   UNK     0      10.143  -3.867   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.944  -2.217   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.237  -3.761   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.586  -4.832   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      12.021  -4.272   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      13.223  -5.234   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.992  -6.756   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      11.557  -7.317   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      10.355  -6.355   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.905  -3.509   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.366  -3.547   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.854  -2.095   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.152  -4.752   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       3.190  -6.141   0.000  0.00  0.00           O+0
HETATM   75  N   UNK     0      13.615  -7.691   0.000  0.00  0.00           N+0
HETATM   76  C   UNK     0      15.271  -8.743   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      16.040  -7.177   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      15.999 -10.287   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      15.035 -11.779   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      15.267 -13.462   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      14.176 -14.640   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      16.587 -14.349   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      17.352  -2.403   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      18.533  -1.563   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      17.762  -0.231   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      18.530   1.104   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      20.070   1.106   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      20.842  -0.226   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      20.073  -1.561   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      15.210   3.687   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      10.067   2.825   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       8.594   1.735   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       9.536   0.612   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       6.887   1.164   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       5.417   1.503   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       9.951  -5.544   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      18.171  -5.729   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      19.056  -4.517   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      19.855  -6.179   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      21.284  -7.036   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      22.846  -6.723   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      13.079  -0.755   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      14.512   0.261   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      12.516   0.792   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0       8.660   2.721   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0       8.585   4.642   0.000  0.00  0.00           C+0
HETATM  107  C   UNK     0       7.146   5.458   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       9.180   6.237   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0       8.917   7.831   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0       1.165  -1.736   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -0.142  -0.773   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      -0.182  -2.755   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      -1.790  -2.716   0.000  0.00  0.00           C+0
CONECT    1    2   73                                                       
CONECT    2    1    3  110                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12  105                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16  102                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   97                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   96                                                  
CONECT   31   30   32   61                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   91                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   90                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   83                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   75                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   73                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   72                                                  
CONECT   56   55   57   70                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60   31   62                                                  
CONECT   62   61                                                            
CONECT   63   59   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
CONECT   70   56   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   55                                                       
CONECT   73   51    1   74                                                  
CONECT   74   73                                                            
CONECT   75   47   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   43   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   84                                                       
CONECT   90   39                                                            
CONECT   91   35   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95                                                       
CONECT   95   94                                                            
CONECT   96   30                                                            
CONECT   97   20   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100                                                       
CONECT  100   99  101                                                       
CONECT  101  100                                                            
CONECT  102   15  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105   11  106                                                       
CONECT  106  105  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106  109                                                       
CONECT  109  108                                                            
CONECT  110    2  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110  113                                                       
CONECT  113  112                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₇H₁₁₄N₁₄O₂₁S

Average Mass

1603.9000 Da

Monoisotopic Mass

1602.80037 Da

IUPAC Name

3-{[(1R,4R,10R,13S,16R,19S,22S,23S,26R,29R,32R,35R,41R,47S)-32,47-dibenzyl-4-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxy-2-methoxyethyl]-19-(hydroxymethyl)-15,22,29-trimethyl-10-[(2R)-2-methylbutyl]-26-[(2S)-2-methylbutyl]-7-methylidene-2,5,8,11,14,17,20,25,28,31,34,40,46,49-tetradecaoxo-13-(propan-2-yl)-21-oxa-37-thia-3,6,9,12,15,18,24,27,30,33,39,45,48-tridecaazatricyclo[21.15.11.0^{41,45}]nonatetracontan-35-yl]carbamoyl}propanoic acid

Traditional Name

3-{[(1R,4R,10R,13S,16R,19S,22S,23S,26R,29R,32R,35R,41R,47S)-32,47-dibenzyl-4-[(2S)-butan-2-yl]-16-[(1R)-1-hydroxy-2-methoxyethyl]-19-(hydroxymethyl)-13-isopropyl-15,22,29-trimethyl-10-[(2R)-2-methylbutyl]-26-[(2S)-2-methylbutyl]-7-methylidene-2,5,8,11,14,17,20,25,28,31,34,40,46,49-tetradecaoxo-21-oxa-37-thia-3,6,9,12,15,18,24,27,30,33,39,45,48-tridecaazatricyclo[21.15.11.0^{41,45}]nonatetracontan-35-yl]carbamoyl}propanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CSC[C@@H]2NC(=O)[C@H]3CCCN3C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](NC1=O)[C@H](C)OC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](O)COC)N(C)C(=O)[C@@H](NC(=O)[C@@H](C[C@H](C)CC)NC(=O)C(=C)NC(=O)[C@H](NC2=O)[C@@H](C)CC)C(C)C)NC(=O)CCC(O)=O

InChI Identifier

InChI=1S/C77H114N14O21S/c1-14-41(6)32-49-67(100)87-60(40(4)5)76(109)90(12)63(57(93)37-111-13)74(107)85-53(36-92)77(110)112-46(11)62-73(106)84-52(35-48-26-21-18-22-27-48)75(108)91-31-23-28-56(91)71(104)86-55(70(103)88-61(43(8)16-3)72(105)79-45(10)65(98)81-49)39-113-38-54(80-58(94)29-30-59(95)96)69(102)83-51(34-47-24-19-17-20-25-47)66(99)78-44(9)64(97)82-50(68(101)89-62)33-42(7)15-2/h17-22,24-27,40-44,46,49-57,60-63,92-93H,10,14-16,23,28-39H2,1-9,11-13H3,(H,78,99)(H,79,105)(H,80,94)(H,81,98)(H,82,97)(H,83,102)(H,84,106)(H,85,107)(H,86,104)(H,87,100)(H,88,103)(H,89,101)(H,95,96)/t41-,42+,43+,44-,46+,49-,50-,51-,52+,53+,54+,55?,56-,57+,60+,61-,62+,63-/m1/s1

InChI Key

UFOVYHGILLJGLP-CUUVIILQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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
Didemnum cucliferum	Animalia	KNApSAcK
Polysyncraton lithostrotum	Animalia	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	1.66	ALOGPS
logP	-0.93	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	503.11 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	409.22 m³·mol⁻¹	ChemAxon
Polarizability	165.61 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

Not Available

References

General References

Showing NP-Card for Vitilevuamide (NP0080119)

MOL for NP0080119 (Vitilevuamide)

3D MOL for NP0080119 (Vitilevuamide)

3D SDF for NP0080119 (Vitilevuamide)

3D-SDF for NP0080119 (Vitilevuamide)

PDB for NP0080119 (Vitilevuamide)

3D PDB for NP0080119 (Vitilevuamide)

SMILES for NP0080119 (Vitilevuamide)

INCHI for NP0080119 (Vitilevuamide)

Structure for NP0080119 (Vitilevuamide)

3D Structure for NP0080119 (Vitilevuamide)