NP-MRD: Showing NP-Card for Microginin 770 (NP0010935)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 20:43:42 UTC

Updated at

2021-07-15 17:07:30 UTC

NP-MRD ID

NP0010935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microginin 770

Provided By

NPAtlas

Description

Microginin 770 belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Microginin 770 is found in Microcystis sp. Based on a literature review very few articles have been published on Microginin 770.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121353D          

118119  0  0  0  0            999 V2000
  -10.8835   -3.5422    3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2092   -2.5588    2.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8449   -3.0899    1.8778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0305   -2.2259    0.9286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7099   -2.1088   -0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9852   -1.2820   -1.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8179    0.1128   -0.9525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1325    1.0593   -1.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0941    2.3579   -1.1737 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4405    2.8897   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    0.7249   -2.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7111   -0.4925   -3.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.8790   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.9124   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.0925   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.1036   -0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3479    0.5696   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.5074   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.0784   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.5445   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7969    3.0101   -1.3373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7731    3.8289   -2.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1352    3.9720   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    3.3710   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.1294   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.8388    0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.0048   -0.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    0.5559    0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2811    1.8128    0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4549    1.6480    1.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9472    3.0377    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    3.6752    2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    4.9589    3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418    5.5866    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    6.8780    2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    4.9041    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817    3.6309    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.4132   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -0.6383   -1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.1316   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654   -2.0790   -0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4278   -3.3367    0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1865   -4.0242    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -4.9881   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -5.6130   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -5.2873    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -5.9257    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -4.3210    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -3.6984    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -1.5325   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -0.4261   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603   -2.3148   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.1390    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -1.0336    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -2.3450   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8669   -4.5469    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9537   -3.2503    3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3170   -3.5809    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8629   -2.5222    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1519   -1.5803    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9190   -4.1348    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924   -3.1122    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.7817    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997   -1.2661    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -1.7063   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907   -3.1535   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -1.7405   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5652   -1.3786   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.1339    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    0.5240   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    1.2580   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632    2.0932   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667    3.9644   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9265    2.4278   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005    2.7769   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.4829   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.5740   -3.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.9379   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.9213    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1720    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    0.9923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    3.4374   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    3.1468   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    4.8672   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    3.6796   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    3.4761   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    5.0737   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.4169   -3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    4.1463   -3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    3.3586   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.1950   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.1228    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.3776   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    2.4696    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    1.1146    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.1582    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    3.2408    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    5.4889    3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286    7.7085    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    5.3532    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    3.0860   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.0282    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.2253   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476   -3.0220    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -4.0487   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -5.1937   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -6.3671   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -6.7872    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -4.1178    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -2.9469    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -2.0991   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.3916    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -1.1502    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.1377    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -1.8901    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -3.0599    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.9536   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -2.9212   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 41 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 16 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 37 31  1  0  0  0  0
 49 43  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  5 66  1  0  0  0  0
  6 67  1  0  0  0  0
  6 68  1  0  0  0  0
  7 69  1  0  0  0  0
  7 70  1  0  0  0  0
  8 71  1  6  0  0  0
  9 72  1  0  0  0  0
 10 73  1  0  0  0  0
 10 74  1  0  0  0  0
 10 75  1  0  0  0  0
 11 76  1  6  0  0  0
 12 77  1  0  0  0  0
 15 78  1  0  0  0  0
 16 79  1  1  0  0  0
 19 80  1  0  0  0  0
 20 81  1  6  0  0  0
 21 82  1  0  0  0  0
 21 83  1  0  0  0  0
 22 84  1  6  0  0  0
 23 85  1  0  0  0  0
 23 86  1  0  0  0  0
 23 87  1  0  0  0  0
 24 88  1  0  0  0  0
 24 89  1  0  0  0  0
 24 90  1  0  0  0  0
 27 91  1  0  0  0  0
 28 92  1  1  0  0  0
 29 93  1  0  0  0  0
 29 94  1  0  0  0  0
 30 95  1  0  0  0  0
 30 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 98  1  0  0  0  0
 35 99  1  0  0  0  0
 36100  1  0  0  0  0
 37101  1  0  0  0  0
 40102  1  0  0  0  0
 41103  1  6  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 44106  1  0  0  0  0
 45107  1  0  0  0  0
 47108  1  0  0  0  0
 48109  1  0  0  0  0
 49110  1  0  0  0  0
 52111  1  0  0  0  0
 53112  1  1  0  0  0
 54113  1  0  0  0  0
 54114  1  0  0  0  0
 54115  1  0  0  0  0
 55116  1  0  0  0  0
 55117  1  0  0  0  0
 55118  1  0  0  0  0
M  END

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
  -10.8835   -3.5422    3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2092   -2.5588    2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449   -3.0899    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0305   -2.2259    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -2.1088   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852   -1.2820   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179    0.1128   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325    1.0593   -1.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0941    2.3579   -1.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4405    2.8897   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    0.7249   -2.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7111   -0.4925   -3.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.8790   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.9124   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.0925   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.1036   -0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3479    0.5696   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.5074   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.0784   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.5445   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7969    3.0101   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    3.8289   -2.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1352    3.9720   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    3.3710   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.1294   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.8388    0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.0048   -0.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    0.5559    0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2811    1.8128    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    1.6480    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    3.0377    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    3.6752    2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    4.9589    3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418    5.5866    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    6.8780    2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    4.9041    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817    3.6309    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.4132   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -0.6383   -1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.1316   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654   -2.0790   -0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4278   -3.3367    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -4.0242    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -4.9881   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -5.6130   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -5.2873    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -5.9257    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -4.3210    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -3.6984    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -1.5325   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -0.4261   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603   -2.3148   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.1390    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -1.0336    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -2.3450   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8669   -4.5469    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9537   -3.2503    3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3170   -3.5809    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8629   -2.5222    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1519   -1.5803    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9190   -4.1348    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924   -3.1122    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.7817    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997   -1.2661    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -1.7063   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907   -3.1535   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -1.7405   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5652   -1.3786   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.1339    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    0.5240   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    1.2580   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632    2.0932   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667    3.9644   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9265    2.4278   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005    2.7769   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.4829   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.5740   -3.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.9379   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.9213    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1720    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    0.9923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    3.4374   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    3.1468   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    4.8672   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    3.6796   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    3.4761   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    5.0737   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.4169   -3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    4.1463   -3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    3.3586   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.1950   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.1228    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.3776   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    2.4696    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    1.1146    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.1582    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    3.2408    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    5.4889    3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286    7.7085    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    5.3532    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    3.0860   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.0282    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.2253   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476   -3.0220    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -4.0487   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -5.1937   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -6.3671   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -6.7872    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -4.1178    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -2.9469    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -2.0991   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.3916    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -1.1502    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.1377    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -1.8901    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -3.0599    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.9536   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -2.9212   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 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
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 28 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 41 50  1  0
 50 51  2  0
 50 52  1  0
 16 53  1  0
 53 54  1  0
 53 55  1  0
 37 31  1  0
 49 43  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  6
  9 72  1  0
 10 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  6
 12 77  1  0
 15 78  1  0
 16 79  1  1
 19 80  1  0
 20 81  1  6
 21 82  1  0
 21 83  1  0
 22 84  1  6
 23 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  0
 24 89  1  0
 24 90  1  0
 27 91  1  0
 28 92  1  1
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 32 97  1  0
 33 98  1  0
 35 99  1  0
 36100  1  0
 37101  1  0
 40102  1  0
 41103  1  6
 42104  1  0
 42105  1  0
 44106  1  0
 45107  1  0
 47108  1  0
 48109  1  0
 49110  1  0
 52111  1  0
 53112  1  1
 54113  1  0
 54114  1  0
 54115  1  0
 55116  1  0
 55117  1  0
 55118  1  0
M  END


  Mrv1652307012121353D          

118119  0  0  0  0            999 V2000
  -10.8835   -3.5422    3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2092   -2.5588    2.1574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8449   -3.0899    1.8778 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0305   -2.2259    0.9286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7099   -2.1088   -0.3961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9852   -1.2820   -1.4235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8179    0.1128   -0.9525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1325    1.0593   -1.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0941    2.3579   -1.1737 N   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4405    2.8897   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    0.7249   -2.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7111   -0.4925   -3.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.8790   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.9124   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.0925   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.1036   -0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3479    0.5696   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.5074   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.0784   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.5445   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7969    3.0101   -1.3373 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7731    3.8289   -2.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1352    3.9720   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    3.3710   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.1294   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.8388    0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.0048   -0.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    0.5559    0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2811    1.8128    0.4559 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4549    1.6480    1.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9472    3.0377    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    3.6752    2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    4.9589    3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418    5.5866    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    6.8780    2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    4.9041    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817    3.6309    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.4132   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -0.6383   -1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.1316   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654   -2.0790   -0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4278   -3.3367    0.0011 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1865   -4.0242    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -4.9881   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -5.6130   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -5.2873    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -5.9257    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -4.3210    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -3.6984    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -1.5325   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -0.4261   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603   -2.3148   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.1390    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -1.0336    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -2.3450   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8669   -4.5469    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9537   -3.2503    3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3170   -3.5809    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8629   -2.5222    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1519   -1.5803    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9190   -4.1348    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924   -3.1122    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.7817    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997   -1.2661    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -1.7063   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907   -3.1535   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -1.7405   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5652   -1.3786   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.1339    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    0.5240   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    1.2580   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632    2.0932   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667    3.9644   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9265    2.4278   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005    2.7769   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.4829   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.5740   -3.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.9379   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.9213    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1720    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    0.9923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    3.4374   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    3.1468   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    4.8672   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    3.6796   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    3.4761   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    5.0737   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.4169   -3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    4.1463   -3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    3.3586   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.1950   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.1228    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.3776   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    2.4696    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    1.1146    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.1582    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    3.2408    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    5.4889    3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286    7.7085    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    5.3532    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    3.0860   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.0282    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.2253   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476   -3.0220    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -4.0487   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -5.1937   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -6.3671   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -6.7872    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -4.1178    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -2.9469    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -2.0991   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.3916    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -1.1502    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.1377    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -1.8901    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -3.0599    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.9536   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -2.9212   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 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
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 41 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 16 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 37 31  1  0  0  0  0
 49 43  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  5 65  1  0  0  0  0
  5 66  1  0  0  0  0
  6 67  1  0  0  0  0
  6 68  1  0  0  0  0
  7 69  1  0  0  0  0
  7 70  1  0  0  0  0
  8 71  1  6  0  0  0
  9 72  1  0  0  0  0
 10 73  1  0  0  0  0
 10 74  1  0  0  0  0
 10 75  1  0  0  0  0
 11 76  1  6  0  0  0
 12 77  1  0  0  0  0
 15 78  1  0  0  0  0
 16 79  1  1  0  0  0
 19 80  1  0  0  0  0
 20 81  1  6  0  0  0
 21 82  1  0  0  0  0
 21 83  1  0  0  0  0
 22 84  1  6  0  0  0
 23 85  1  0  0  0  0
 23 86  1  0  0  0  0
 23 87  1  0  0  0  0
 24 88  1  0  0  0  0
 24 89  1  0  0  0  0
 24 90  1  0  0  0  0
 27 91  1  0  0  0  0
 28 92  1  1  0  0  0
 29 93  1  0  0  0  0
 29 94  1  0  0  0  0
 30 95  1  0  0  0  0
 30 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 98  1  0  0  0  0
 35 99  1  0  0  0  0
 36100  1  0  0  0  0
 37101  1  0  0  0  0
 40102  1  0  0  0  0
 41103  1  6  0  0  0
 42104  1  0  0  0  0
 42105  1  0  0  0  0
 44106  1  0  0  0  0
 45107  1  0  0  0  0
 47108  1  0  0  0  0
 48109  1  0  0  0  0
 49110  1  0  0  0  0
 52111  1  0  0  0  0
 53112  1  1  0  0  0
 54113  1  0  0  0  0
 54114  1  0  0  0  0
 54115  1  0  0  0  0
 55116  1  0  0  0  0
 55117  1  0  0  0  0
 55118  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010935

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H63N5O9/c1-7-8-9-10-11-12-31(42-6)36(49)40(53)46-35(26(4)5)39(52)44-33(23-25(2)3)38(51)43-32(22-17-27-13-18-29(47)19-14-27)37(50)45-34(41(54)55)24-28-15-20-30(48)21-16-28/h13-16,18-21,25-26,31-36,42,47-49H,7-12,17,22-24H2,1-6H3,(H,43,51)(H,44,52)(H,45,50)(H,46,53)(H,54,55)/t31-,32-,33+,34-,35+,36+/m1/s1

> <INCHI_KEY>
YSNCVQPXJAIHHN-UHFFFAOYSA-N

> <FORMULA>
C41H63N5O9

> <MOLECULAR_WEIGHT>
769.981

> <EXACT_MASS>
769.462578629

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.98275080403985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-hydroxy-3-(methylamino)decanamido]-3-methylbutanamido]-4-methylpentanamido]-4-(4-hydroxyphenyl)butanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.641919342486742

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.442583734384623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.346375870140526

> <JCHEM_PKA_STRONGEST_BASIC>
8.955529819343452

> <JCHEM_POLAR_SURFACE_AREA>
226.41999999999996

> <JCHEM_REFRACTIVITY>
208.42300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-hydroxy-3-(methylamino)decanamido]-3-methylbutanamido]-4-methylpentanamido]-4-(4-hydroxyphenyl)butanamido]-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
  -10.8835   -3.5422    3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2092   -2.5588    2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449   -3.0899    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0305   -2.2259    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -2.1088   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852   -1.2820   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179    0.1128   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325    1.0593   -1.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0941    2.3579   -1.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4405    2.8897   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    0.7249   -2.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7111   -0.4925   -3.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.8790   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.9124   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.0925   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.1036   -0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3479    0.5696   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.5074   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.0784   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.5445   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7969    3.0101   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    3.8289   -2.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1352    3.9720   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    3.3710   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.1294   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.8388    0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.0048   -0.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    0.5559    0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2811    1.8128    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    1.6480    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    3.0377    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    3.6752    2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    4.9589    3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418    5.5866    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    6.8780    2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    4.9041    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817    3.6309    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.4132   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -0.6383   -1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.1316   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654   -2.0790   -0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4278   -3.3367    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -4.0242    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -4.9881   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -5.6130   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -5.2873    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -5.9257    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -4.3210    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -3.6984    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -1.5325   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -0.4261   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603   -2.3148   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.1390    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -1.0336    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -2.3450   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8669   -4.5469    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9537   -3.2503    3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3170   -3.5809    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8629   -2.5222    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1519   -1.5803    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9190   -4.1348    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924   -3.1122    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.7817    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997   -1.2661    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -1.7063   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907   -3.1535   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -1.7405   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5652   -1.3786   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.1339    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    0.5240   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    1.2580   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632    2.0932   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667    3.9644   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9265    2.4278   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005    2.7769   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.4829   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.5740   -3.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.9379   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.9213    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1720    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    0.9923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    3.4374   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    3.1468   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    4.8672   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    3.6796   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    3.4761   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    5.0737   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.4169   -3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    4.1463   -3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    3.3586   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.1950   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.1228    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.3776   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    2.4696    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    1.1146    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.1582    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    3.2408    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    5.4889    3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286    7.7085    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    5.3532    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    3.0860   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.0282    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.2253   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476   -3.0220    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -4.0487   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -5.1937   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -6.3671   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -6.7872    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -4.1178    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -2.9469    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -2.0991   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.3916    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -1.1502    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.1377    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -1.8901    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -3.0599    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.9536   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -2.9212   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 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
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 28 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 41 50  1  0
 50 51  2  0
 50 52  1  0
 16 53  1  0
 53 54  1  0
 53 55  1  0
 37 31  1  0
 49 43  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  6
  9 72  1  0
 10 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  6
 12 77  1  0
 15 78  1  0
 16 79  1  1
 19 80  1  0
 20 81  1  6
 21 82  1  0
 21 83  1  0
 22 84  1  6
 23 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  0
 24 89  1  0
 24 90  1  0
 27 91  1  0
 28 92  1  1
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 32 97  1  0
 33 98  1  0
 35 99  1  0
 36100  1  0
 37101  1  0
 40102  1  0
 41103  1  6
 42104  1  0
 42105  1  0
 44106  1  0
 45107  1  0
 47108  1  0
 48109  1  0
 49110  1  0
 52111  1  0
 53112  1  1
 54113  1  0
 54114  1  0
 54115  1  0
 55116  1  0
 55117  1  0
 55118  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.883  -3.542   3.119  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.209  -2.559   2.157  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.845  -3.090   1.878  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.030  -2.226   0.929  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.710  -2.109  -0.396  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.985  -1.282  -1.424  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.818   0.113  -0.953  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.133   1.059  -1.865  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.094   2.358  -1.174  0.00  0.00           N+0
HETATM   10  C   UNK     0      -8.441   2.890  -0.971  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.782   0.725  -2.349  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.711  -0.493  -3.031  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.665   0.879  -1.394  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.581   1.912  -0.653  0.00  0.00           O+0
HETATM   15  N   UNK     0      -3.638  -0.093  -1.244  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.562   0.104  -0.276  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.348   0.570  -1.008  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.349   0.507  -2.272  0.00  0.00           O+0
HETATM   19  N   UNK     0      -0.214   1.078  -0.361  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.996   1.545  -1.129  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.797   3.010  -1.337  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.773   3.829  -2.043  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.135   3.972  -1.446  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.990   3.371  -3.495  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.156   1.129  -0.367  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.973   0.839   0.875  0.00  0.00           O+0
HETATM   27  N   UNK     0       3.469   1.005  -0.857  0.00  0.00           N+0
HETATM   28  C   UNK     0       4.566   0.556   0.042  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.281   1.813   0.456  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.455   1.648   1.354  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.947   3.038   1.661  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.431   3.675   2.756  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.900   4.959   3.030  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.842   5.587   2.251  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.282   6.878   2.568  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.329   4.904   1.161  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.882   3.631   0.867  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.411  -0.413  -0.646  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.193  -0.638  -1.887  0.00  0.00           O+0
HETATM   40  N   UNK     0       6.460  -1.132  -0.047  0.00  0.00           N+0
HETATM   41  C   UNK     0       7.265  -2.079  -0.803  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.428  -3.337   0.001  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.186  -4.024   0.348  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.652  -4.988  -0.502  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.489  -5.613  -0.126  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.861  -5.287   1.078  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.695  -5.926   1.436  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.411  -4.321   1.914  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.567  -3.698   1.543  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.658  -1.533  -1.004  0.00  0.00           C+0
HETATM   51  O   UNK     0       9.037  -0.426  -0.562  0.00  0.00           O+0
HETATM   52  O   UNK     0       9.560  -2.315  -1.725  0.00  0.00           O+0
HETATM   53  C   UNK     0      -2.312  -1.139   0.502  0.00  0.00           C+0
HETATM   54  C   UNK     0      -1.229  -1.034   1.535  0.00  0.00           C+0
HETATM   55  C   UNK     0      -2.081  -2.345  -0.392  0.00  0.00           C+0
HETATM   56  H   UNK     0     -10.867  -4.547   2.643  0.00  0.00           H+0
HETATM   57  H   UNK     0     -11.954  -3.250   3.294  0.00  0.00           H+0
HETATM   58  H   UNK     0     -10.317  -3.581   4.057  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.863  -2.522   1.268  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.152  -1.580   2.677  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.919  -4.135   1.501  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.292  -3.112   2.858  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.055  -2.782   0.800  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.800  -1.266   1.395  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.751  -1.706  -0.219  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.891  -3.154  -0.751  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.962  -1.740  -1.529  0.00  0.00           H+0
HETATM   68  H   UNK     0      -8.565  -1.379  -2.363  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.364   0.134   0.061  0.00  0.00           H+0
HETATM   70  H   UNK     0      -8.861   0.524  -0.798  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.769   1.258  -2.774  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.763   2.093  -0.193  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.267   3.964  -0.667  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.927   2.428  -0.090  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.101   2.777  -1.828  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.553   1.483  -3.172  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.928  -0.574  -3.594  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.664  -0.938  -1.829  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.884   0.921   0.397  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.139   1.172   0.651  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.903   0.992  -2.115  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.645   3.437  -0.290  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.253   3.147  -1.774  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.350   4.867  -2.167  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.134   3.680  -0.382  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.938   3.476  -2.010  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.425   5.074  -1.481  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.527   2.417  -3.546  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.641   4.146  -3.950  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.033   3.359  -4.064  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.697   1.195  -1.839  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.042   0.123   0.950  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.590   2.378  -0.446  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.538   2.470   0.986  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.260   1.115   2.274  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.279   1.158   0.773  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.682   3.241   3.419  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.505   5.489   3.898  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.829   7.708   2.207  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.070   5.353   0.516  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.270   3.086  -0.001  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.681  -1.028   0.951  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.867  -2.225  -1.815  0.00  0.00           H+0
HETATM  104  H   UNK     0       7.948  -3.022   0.953  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.138  -4.049  -0.469  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.194  -5.194  -1.420  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.069  -6.367  -0.787  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.784  -6.787   1.986  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.875  -4.118   2.823  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.971  -2.947   2.218  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.821  -2.099  -2.690  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.251  -1.392   1.077  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.207  -1.150   1.097  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.369  -0.138   2.142  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.311  -1.890   2.268  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.351  -3.060   0.035  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.791  -1.954  -1.397  0.00  0.00           H+0
HETATM  118  H   UNK     0      -3.023  -2.921  -0.565  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   65   66                                             
CONECT    6    5    7   67   68                                             
CONECT    7    6    8   69   70                                             
CONECT    8    7    9   11   71                                             
CONECT    9    8   10   72                                                  
CONECT   10    9   73   74   75                                             
CONECT   11    8   12   13   76                                             
CONECT   12   11   77                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   78                                                  
CONECT   16   15   17   53   79                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   80                                                  
CONECT   20   19   21   25   81                                             
CONECT   21   20   22   82   83                                             
CONECT   22   21   23   24   84                                             
CONECT   23   22   85   86   87                                             
CONECT   24   22   88   89   90                                             
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   91                                                  
CONECT   28   27   29   38   92                                             
CONECT   29   28   30   93   94                                             
CONECT   30   29   31   95   96                                             
CONECT   31   30   32   37                                                  
CONECT   32   31   33   97                                                  
CONECT   33   32   34   98                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   99                                                       
CONECT   36   34   37  100                                                  
CONECT   37   36   31  101                                                  
CONECT   38   28   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41  102                                                  
CONECT   41   40   42   50  103                                             
CONECT   42   41   43  104  105                                             
CONECT   43   42   44   49                                                  
CONECT   44   43   45  106                                                  
CONECT   45   44   46  107                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46  108                                                       
CONECT   48   46   49  109                                                  
CONECT   49   48   43  110                                                  
CONECT   50   41   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50  111                                                       
CONECT   53   16   54   55  112                                             
CONECT   54   53  113  114  115                                             
CONECT   55   53  116  117  118                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   24                                                            
CONECT   90   24                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   35                                                            
CONECT  100   36                                                            
CONECT  101   37                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   44                                                            
CONECT  107   45                                                            
CONECT  108   47                                                            
CONECT  109   48                                                            
CONECT  110   49                                                            
CONECT  111   52                                                            
CONECT  112   53                                                            
CONECT  113   54                                                            
CONECT  114   54                                                            
CONECT  115   54                                                            
CONECT  116   55                                                            
CONECT  117   55                                                            
CONECT  118   55                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  238    0
END

RDKit          3D

118119  0  0  0  0  0  0  0  0999 V2000
  -10.8835   -3.5422    3.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2092   -2.5588    2.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8449   -3.0899    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0305   -2.2259    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7099   -2.1088   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9852   -1.2820   -1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8179    0.1128   -0.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1325    1.0593   -1.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0941    2.3579   -1.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4405    2.8897   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7824    0.7249   -2.3494 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7111   -0.4925   -3.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655    0.8790   -1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.9124   -0.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376   -0.0925   -1.2439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    0.1036   -0.2764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3479    0.5696   -1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.5074   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    1.0784   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.5445   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7969    3.0101   -1.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    3.8289   -2.0428 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1352    3.9720   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    3.3710   -3.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    1.1294   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    0.8388    0.8745 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    1.0048   -0.8571 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    0.5559    0.0416 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2811    1.8128    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    1.6480    1.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    3.0377    1.6612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4309    3.6752    2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    4.9589    3.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8418    5.5866    2.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    6.8780    2.5678 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    4.9041    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8817    3.6309    0.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.4132   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1934   -0.6383   -1.8869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4596   -1.1316   -0.0470 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654   -2.0790   -0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4278   -3.3367    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -4.0242    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6523   -4.9881   -0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -5.6130   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -5.2873    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -5.9257    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106   -4.3210    1.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5668   -3.6984    1.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6575   -1.5325   -1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373   -0.4261   -0.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603   -2.3148   -1.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119   -1.1390    0.5016 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2294   -1.0336    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806   -2.3450   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8669   -4.5469    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9537   -3.2503    3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3170   -3.5809    4.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8629   -2.5222    1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1519   -1.5803    2.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9190   -4.1348    1.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2924   -3.1122    2.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0552   -2.7817    0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7997   -1.2661    1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510   -1.7063   -0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8907   -3.1535   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9622   -1.7405   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5652   -1.3786   -2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3641    0.1339    0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8612    0.5240   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7685    1.2580   -2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7632    2.0932   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2667    3.9644   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9265    2.4278   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1005    2.7769   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5532    1.4829   -3.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.5740   -3.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.9379   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8841    0.9213    0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    1.1720    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026    0.9923   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445    3.4374   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532    3.1468   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    4.8672   -2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    3.6796   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9379    3.4761   -2.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    5.0737   -1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267    2.4169   -3.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    4.1463   -3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333    3.3586   -4.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    1.1950   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    0.1228    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    2.3776   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    2.4696    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    1.1146    2.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    1.1582    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6823    3.2408    3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051    5.4889    3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286    7.7085    2.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    5.3532    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2696    3.0860   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6811   -1.0282    0.9508 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674   -2.2253   -1.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476   -3.0220    0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380   -4.0487   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -5.1937   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0691   -6.3671   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7844   -6.7872    1.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -4.1178    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -2.9469    2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -2.0991   -2.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2509   -1.3916    1.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067   -1.1502    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -0.1377    2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107   -1.8901    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512   -3.0599    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.9536   -1.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0233   -2.9212   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 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
 22 24  1  0
 20 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 28 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  2  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 41 50  1  0
 50 51  2  0
 50 52  1  0
 16 53  1  0
 53 54  1  0
 53 55  1  0
 37 31  1  0
 49 43  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  6 68  1  0
  7 69  1  0
  7 70  1  0
  8 71  1  6
  9 72  1  0
 10 73  1  0
 10 74  1  0
 10 75  1  0
 11 76  1  6
 12 77  1  0
 15 78  1  0
 16 79  1  1
 19 80  1  0
 20 81  1  6
 21 82  1  0
 21 83  1  0
 22 84  1  6
 23 85  1  0
 23 86  1  0
 23 87  1  0
 24 88  1  0
 24 89  1  0
 24 90  1  0
 27 91  1  0
 28 92  1  1
 29 93  1  0
 29 94  1  0
 30 95  1  0
 30 96  1  0
 32 97  1  0
 33 98  1  0
 35 99  1  0
 36100  1  0
 37101  1  0
 40102  1  0
 41103  1  6
 42104  1  0
 42105  1  0
 44106  1  0
 45107  1  0
 47108  1  0
 48109  1  0
 49110  1  0
 52111  1  0
 53112  1  1
 54113  1  0
 54114  1  0
 54115  1  0
 55116  1  0
 55117  1  0
 55118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[2-({2-[(2-{[1,2-dihydroxy-3-(methylamino)decylidene]amino}-1-hydroxy-3-methylbutylidene)amino]-1-hydroxy-4-methylpentylidene}amino)-1-hydroxy-4-(4-hydroxyphenyl)butylidene]amino}-3-(4-hydroxyphenyl)propanoate	Generator

Chemical Formula

C₄₁H₆₃N₅O₉

Average Mass

769.9810 Da

Monoisotopic Mass

769.46258 Da

IUPAC Name

(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-hydroxy-3-(methylamino)decanamido]-3-methylbutanamido]-4-methylpentanamido]-4-(4-hydroxyphenyl)butanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-hydroxy-3-(methylamino)decanamido]-3-methylbutanamido]-4-methylpentanamido]-4-(4-hydroxyphenyl)butanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC(NC)C(O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC1=CC=C(O)C=C1)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C41H63N5O9/c1-7-8-9-10-11-12-31(42-6)36(49)40(53)46-35(26(4)5)39(52)44-33(23-25(2)3)38(51)43-32(22-17-27-13-18-29(47)19-14-27)37(50)45-34(41(54)55)24-28-15-20-30(48)21-16-28/h13-16,18-21,25-26,31-36,42,47-49H,7-12,17,22-24H2,1-6H3,(H,43,51)(H,44,52)(H,45,50)(H,46,53)(H,54,55)

InChI Key

YSNCVQPXJAIHHN-UHFFFAOYSA-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
Microcystis sp.	NPAtlas	22757607

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Amino acid
Secondary alcohol
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.26	ALOGPS
logP	2.64	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	226.42 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	208.42 m³·mol⁻¹	ChemAxon
Polarizability	85.98 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA027399

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microginin 770 (NP0010935)

MOL for NP0010935 (Microginin 770)

3D MOL for NP0010935 (Microginin 770)

3D SDF for NP0010935 (Microginin 770)

3D-SDF for NP0010935 (Microginin 770)

PDB for NP0010935 (Microginin 770)

3D PDB for NP0010935 (Microginin 770)

SMILES for NP0010935 (Microginin 770)

INCHI for NP0010935 (Microginin 770)

Structure for NP0010935 (Microginin 770)

3D Structure for NP0010935 (Microginin 770)