NP-MRD: Showing NP-Card for Cyanopeptolin 1007 (NP0005373)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 02:38:09 UTC

Updated at

2021-07-15 16:51:49 UTC

NP-MRD ID

NP0005373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyanopeptolin 1007

Provided By

NPAtlas

Description

Cyanopeptolin 1007 is found in Microcystis sp. Based on a literature review very few articles have been published on 3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118023D          

142145  0  0  0  0            999 V2000
   11.9582   -0.8561   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.0656   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9266    1.1138   -0.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6685    0.8702    0.6420 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5954    0.2001   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3682    0.0472    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337    0.5376    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -0.6224    0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.7881    1.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1032   -2.2635    1.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0000   -2.6344    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -2.2073    3.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -3.4183    1.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.3909    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.0032   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.4366    0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.0377    0.2360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6972    0.9123    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.4391    2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.2487    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    2.8405   -0.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3986    3.3541   -1.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3619    4.4077   -0.7060 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2392    4.9570   -1.7838 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1544    5.9700   -1.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    7.0926   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    8.0210   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    7.4773   -0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    2.0436   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.3443   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.0030    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    3.1843    0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1181    3.9969   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5958    3.8185   -0.8090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0456    2.3784   -0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    1.5863   -1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990    1.8680    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    2.7793    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    3.3361    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5430    0.9837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1542    0.4601    1.9960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4062    1.1148    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605    0.4275    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6434    1.0603    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7961    2.4061    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    3.1327    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    2.4857    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608   -0.2589   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1291   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.4040   -0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.6093   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.3938    0.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0211   -3.3546    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9160   -4.1183   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -5.3157   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -6.0618   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6339   -5.5871   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -6.3199   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583   -4.3979   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -3.6651   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -3.0827   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.6579   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -3.1365   -0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.1475    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5238   -4.4659    1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6535   -4.6786    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -5.5667    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -1.9644    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.7733    2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -1.1481    0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.2397   -0.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2593   -1.4290   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -1.0434   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.8759   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728   -0.2607   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994   -0.8017    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747    0.2579   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    1.7953   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6318    1.6865    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    1.8142    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    0.2364    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    0.7408   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -0.8804   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479   -1.0071   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -0.2403    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -2.9207    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -2.3743    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -4.3964    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.7470    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4091   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.9726    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    3.8104    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    2.5240   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    3.8753   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    3.9865    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    5.2367   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    4.1432   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    5.4214   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    7.9666    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    8.8106   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    7.5999   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.6407    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    1.0428    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    3.8031    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    5.0664   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    3.7792   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    4.4486   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    4.1237   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    2.3660   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    2.0600   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -0.0789    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.6197    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    0.9604    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982   -0.6503    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4512    0.4633    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    2.9072    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9307    4.1907    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    3.1058    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -0.8226   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -2.5534   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.5260   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.8881    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -2.7775    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -4.0735    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -5.7499   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -7.0046   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464   -6.0045   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -4.0045   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711   -2.7346    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.1793   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.2216    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.6096    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -4.4037    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -5.7972    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -4.2055   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -5.5801    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -6.5596    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -5.3100   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.1240    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.2770   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.4254   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6090   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 52 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 64 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 17  1  0  0  0  0
 38 32  1  0  0  0  0
 47 42  1  0  0  0  0
 60 54  1  0  0  0  0
  1 73  1  0  0  0  0
  1 74  1  0  0  0  0
  1 75  1  0  0  0  0
  2 76  1  0  0  0  0
  2 77  1  0  0  0  0
  3 78  1  0  0  0  0
  3 79  1  0  0  0  0
  4 80  1  0  0  0  0
  4 81  1  0  0  0  0
  5 82  1  0  0  0  0
  5 83  1  0  0  0  0
  8 84  1  0  0  0  0
  9 85  1  1  0  0  0
 10 86  1  0  0  0  0
 10 87  1  0  0  0  0
 13 88  1  0  0  0  0
 16 89  1  0  0  0  0
 17 90  1  6  0  0  0
 20 91  1  0  0  0  0
 21 92  1  1  0  0  0
 22 93  1  0  0  0  0
 22 94  1  0  0  0  0
 23 95  1  0  0  0  0
 23 96  1  0  0  0  0
 24 97  1  0  0  0  0
 24 98  1  0  0  0  0
 27 99  1  0  0  0  0
 27100  1  0  0  0  0
 28101  1  0  0  0  0
 28102  1  0  0  0  0
 31103  1  0  0  0  0
 32104  1  1  0  0  0
 33105  1  0  0  0  0
 33106  1  0  0  0  0
 34107  1  0  0  0  0
 34108  1  0  0  0  0
 35109  1  1  0  0  0
 36110  1  0  0  0  0
 40111  1  1  0  0  0
 41112  1  0  0  0  0
 41113  1  0  0  0  0
 43114  1  0  0  0  0
 44115  1  0  0  0  0
 45116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 51121  1  0  0  0  0
 52122  1  1  0  0  0
 53123  1  0  0  0  0
 53124  1  0  0  0  0
 55125  1  0  0  0  0
 56126  1  0  0  0  0
 58127  1  0  0  0  0
 59128  1  0  0  0  0
 60129  1  0  0  0  0
 63130  1  0  0  0  0
 64131  1  1  0  0  0
 65132  1  1  0  0  0
 66133  1  0  0  0  0
 66134  1  0  0  0  0
 66135  1  0  0  0  0
 67136  1  0  0  0  0
 67137  1  0  0  0  0
 67138  1  0  0  0  0
 71139  1  1  0  0  0
 72140  1  0  0  0  0
 72141  1  0  0  0  0
 72142  1  0  0  0  0
M  END

     RDKit          3D

142145  0  0  0  0  0  0  0  0999 V2000
   11.9582   -0.8561   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.0656   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266    1.1138   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6685    0.8702    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    0.2001   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    0.0472    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337    0.5376    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -0.6224    0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.7881    1.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1032   -2.2635    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.6344    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -2.2073    3.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -3.4183    1.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.3909    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.0032   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.4366    0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.0377    0.2360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6972    0.9123    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.4391    2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.2487    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    2.8405   -0.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3986    3.3541   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    4.4077   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    4.9570   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    5.9700   -1.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    7.0926   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    8.0210   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    7.4773   -0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    2.0436   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.3443   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.0030    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    3.1843    0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1181    3.9969   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    3.8185   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    2.3784   -0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    1.5863   -1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990    1.8680    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    2.7793    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    3.3361    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5430    0.9837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1542    0.4601    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062    1.1148    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605    0.4275    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6434    1.0603    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7961    2.4061    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    3.1327    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    2.4857    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608   -0.2589   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1291   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.4040   -0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.6093   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.3938    0.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0211   -3.3546    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160   -4.1183   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -5.3157   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -6.0618   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6339   -5.5871   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -6.3199   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583   -4.3979   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -3.6651   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -3.0827   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.6579   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -3.1365   -0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.1475    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5238   -4.4659    1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6535   -4.6786    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -5.5667    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -1.9644    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.7733    2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -1.1481    0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.2397   -0.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2593   -1.4290   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -1.0434   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.8759   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728   -0.2607   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994   -0.8017    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747    0.2579   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    1.7953   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6318    1.6865    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    1.8142    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    0.2364    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    0.7408   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -0.8804   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479   -1.0071   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -0.2403    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -2.9207    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -2.3743    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -4.3964    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.7470    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4091   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.9726    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    3.8104    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    2.5240   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    3.8753   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    3.9865    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    5.2367   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    4.1432   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    5.4214   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    7.9666    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    8.8106   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    7.5999   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.6407    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    1.0428    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    3.8031    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    5.0664   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    3.7792   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    4.4486   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    4.1237   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    2.3660   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    2.0600   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -0.0789    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.6197    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    0.9604    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982   -0.6503    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4512    0.4633    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    2.9072    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9307    4.1907    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    3.1058    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -0.8226   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -2.5534   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.5260   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.8881    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -2.7775    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -4.0735    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -5.7499   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -7.0046   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464   -6.0045   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -4.0045   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711   -2.7346    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.1793   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.2216    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.6096    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -4.4037    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -5.7972    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -4.2055   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -5.5801    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -6.5596    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -5.3100   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.1240    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.2770   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.4254   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6090   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 40 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 52 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 64 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 71 17  1  0
 38 32  1  0
 47 42  1  0
 60 54  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  3 79  1  0
  4 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  8 84  1  0
  9 85  1  1
 10 86  1  0
 10 87  1  0
 13 88  1  0
 16 89  1  0
 17 90  1  6
 20 91  1  0
 21 92  1  1
 22 93  1  0
 22 94  1  0
 23 95  1  0
 23 96  1  0
 24 97  1  0
 24 98  1  0
 27 99  1  0
 27100  1  0
 28101  1  0
 28102  1  0
 31103  1  0
 32104  1  1
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  1
 36110  1  0
 40111  1  1
 41112  1  0
 41113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 46117  1  0
 47118  1  0
 51119  1  0
 51120  1  0
 51121  1  0
 52122  1  1
 53123  1  0
 53124  1  0
 55125  1  0
 56126  1  0
 58127  1  0
 59128  1  0
 60129  1  0
 63130  1  0
 64131  1  1
 65132  1  1
 66133  1  0
 66134  1  0
 66135  1  0
 67136  1  0
 67137  1  0
 67138  1  0
 71139  1  1
 72140  1  0
 72141  1  0
 72142  1  0
M  END


  Mrv1652307012118023D          

142145  0  0  0  0            999 V2000
   11.9582   -0.8561   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.0656   -0.6136 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9266    1.1138   -0.0881 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6685    0.8702    0.6420 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5954    0.2001   -0.1268 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3682    0.0472    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337    0.5376    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -0.6224    0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.7881    1.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1032   -2.2635    1.4598 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0000   -2.6344    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -2.2073    3.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -3.4183    1.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.3909    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.0032   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.4366    0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.0377    0.2360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6972    0.9123    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.4391    2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.2487    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    2.8405   -0.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3986    3.3541   -1.2516 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3619    4.4077   -0.7060 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2392    4.9570   -1.7838 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1544    5.9700   -1.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    7.0926   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    8.0210   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    7.4773   -0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    2.0436   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.3443   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.0030    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    3.1843    0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1181    3.9969   -0.5914 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5958    3.8185   -0.8090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0456    2.3784   -0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    1.5863   -1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990    1.8680    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    2.7793    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    3.3361    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5430    0.9837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1542    0.4601    1.9960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4062    1.1148    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605    0.4275    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6434    1.0603    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7961    2.4061    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    3.1327    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    2.4857    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608   -0.2589   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1291   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.4040   -0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.6093   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.3938    0.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0211   -3.3546    0.7852 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9160   -4.1183   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -5.3157   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -6.0618   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6339   -5.5871   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -6.3199   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583   -4.3979   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -3.6651   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -3.0827   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.6579   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -3.1365   -0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.1475    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5238   -4.4659    1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6535   -4.6786    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -5.5667    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -1.9644    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.7733    2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -1.1481    0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.2397   -0.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2593   -1.4290   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -1.0434   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.8759   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728   -0.2607   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994   -0.8017    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747    0.2579   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    1.7953   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6318    1.6865    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    1.8142    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    0.2364    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    0.7408   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -0.8804   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479   -1.0071   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -0.2403    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -2.9207    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -2.3743    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -4.3964    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.7470    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4091   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.9726    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    3.8104    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    2.5240   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    3.8753   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    3.9865    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    5.2367   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    4.1432   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    5.4214   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    7.9666    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    8.8106   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    7.5999   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.6407    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    1.0428    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    3.8031    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    5.0664   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    3.7792   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    4.4486   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    4.1237   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    2.3660   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    2.0600   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -0.0789    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.6197    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    0.9604    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982   -0.6503    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4512    0.4633    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    2.9072    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9307    4.1907    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    3.1058    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -0.8226   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -2.5534   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.5260   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.8881    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -2.7775    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -4.0735    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -5.7499   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -7.0046   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464   -6.0045   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -4.0045   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711   -2.7346    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.1793   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.2216    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.6096    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -4.4037    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -5.7972    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -4.2055   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -5.5801    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -6.5596    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -5.3100   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.1240    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.2770   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.4254   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6090   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  3  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 52 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 64 68  1  0  0  0  0
 68 69  2  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 17  1  0  0  0  0
 38 32  1  0  0  0  0
 47 42  1  0  0  0  0
 60 54  1  0  0  0  0
  1 73  1  0  0  0  0
  1 74  1  0  0  0  0
  1 75  1  0  0  0  0
  2 76  1  0  0  0  0
  2 77  1  0  0  0  0
  3 78  1  0  0  0  0
  3 79  1  0  0  0  0
  4 80  1  0  0  0  0
  4 81  1  0  0  0  0
  5 82  1  0  0  0  0
  5 83  1  0  0  0  0
  8 84  1  0  0  0  0
  9 85  1  1  0  0  0
 10 86  1  0  0  0  0
 10 87  1  0  0  0  0
 13 88  1  0  0  0  0
 16 89  1  0  0  0  0
 17 90  1  6  0  0  0
 20 91  1  0  0  0  0
 21 92  1  1  0  0  0
 22 93  1  0  0  0  0
 22 94  1  0  0  0  0
 23 95  1  0  0  0  0
 23 96  1  0  0  0  0
 24 97  1  0  0  0  0
 24 98  1  0  0  0  0
 27 99  1  0  0  0  0
 27100  1  0  0  0  0
 28101  1  0  0  0  0
 28102  1  0  0  0  0
 31103  1  0  0  0  0
 32104  1  1  0  0  0
 33105  1  0  0  0  0
 33106  1  0  0  0  0
 34107  1  0  0  0  0
 34108  1  0  0  0  0
 35109  1  1  0  0  0
 36110  1  0  0  0  0
 40111  1  1  0  0  0
 41112  1  0  0  0  0
 41113  1  0  0  0  0
 43114  1  0  0  0  0
 44115  1  0  0  0  0
 45116  1  0  0  0  0
 46117  1  0  0  0  0
 47118  1  0  0  0  0
 51119  1  0  0  0  0
 51120  1  0  0  0  0
 51121  1  0  0  0  0
 52122  1  1  0  0  0
 53123  1  0  0  0  0
 53124  1  0  0  0  0
 55125  1  0  0  0  0
 56126  1  0  0  0  0
 58127  1  0  0  0  0
 59128  1  0  0  0  0
 60129  1  0  0  0  0
 63130  1  0  0  0  0
 64131  1  1  0  0  0
 65132  1  1  0  0  0
 66133  1  0  0  0  0
 66134  1  0  0  0  0
 66135  1  0  0  0  0
 67136  1  0  0  0  0
 67137  1  0  0  0  0
 67138  1  0  0  0  0
 71139  1  1  0  0  0
 72140  1  0  0  0  0
 72141  1  0  0  0  0
 72142  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]2([H])C(=O)N([C@]([H])(O[H])C([H])([H])C2([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([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([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H70N10O13/c1-6-7-9-16-37(61)53-34(26-39(63)64)43(66)57-41-28(4)72-48(71)40(27(2)3)56-44(67)35(24-30-17-19-31(60)20-18-30)58(5)47(70)36(25-29-13-10-8-11-14-29)59-38(62)22-21-33(46(59)69)55-42(65)32(54-45(41)68)15-12-23-52-49(50)51/h8,10-11,13-14,17-20,27-28,32-36,38,40-41,60,62H,6-7,9,12,15-16,21-26H2,1-5H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)/t28-,32-,33-,34+,35-,36-,38+,40-,41-/m0/s1

> <INCHI_KEY>
NXYIQBUCMJLPLM-YSSHBZHUSA-N

> <FORMULA>
C49H70N10O13

> <MOLECULAR_WEIGHT>
1007.156

> <EXACT_MASS>
1006.512382354

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
106.14687359127745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-1.3630986914965428

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.47781975353543

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.664359876465703

> <JCHEM_PKA_STRONGEST_BASIC>
10.738836439331605

> <JCHEM_POLAR_SURFACE_AREA>
354.58

> <JCHEM_REFRACTIVITY>
257.7347

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

142145  0  0  0  0  0  0  0  0999 V2000
   11.9582   -0.8561   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.0656   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266    1.1138   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6685    0.8702    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    0.2001   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    0.0472    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337    0.5376    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -0.6224    0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.7881    1.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1032   -2.2635    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.6344    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -2.2073    3.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -3.4183    1.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.3909    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.0032   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.4366    0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.0377    0.2360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6972    0.9123    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.4391    2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.2487    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    2.8405   -0.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3986    3.3541   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    4.4077   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    4.9570   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    5.9700   -1.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    7.0926   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    8.0210   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    7.4773   -0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    2.0436   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.3443   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.0030    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    3.1843    0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1181    3.9969   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    3.8185   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    2.3784   -0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    1.5863   -1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990    1.8680    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    2.7793    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    3.3361    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5430    0.9837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1542    0.4601    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062    1.1148    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605    0.4275    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6434    1.0603    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7961    2.4061    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    3.1327    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    2.4857    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608   -0.2589   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1291   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.4040   -0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.6093   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.3938    0.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0211   -3.3546    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160   -4.1183   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -5.3157   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -6.0618   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6339   -5.5871   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -6.3199   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583   -4.3979   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -3.6651   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -3.0827   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.6579   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -3.1365   -0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.1475    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5238   -4.4659    1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6535   -4.6786    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -5.5667    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -1.9644    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.7733    2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -1.1481    0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.2397   -0.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2593   -1.4290   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -1.0434   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.8759   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728   -0.2607   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994   -0.8017    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747    0.2579   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    1.7953   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6318    1.6865    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    1.8142    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    0.2364    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    0.7408   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -0.8804   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479   -1.0071   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -0.2403    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -2.9207    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -2.3743    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -4.3964    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.7470    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4091   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.9726    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    3.8104    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    2.5240   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    3.8753   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    3.9865    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    5.2367   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    4.1432   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    5.4214   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    7.9666    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    8.8106   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    7.5999   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.6407    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    1.0428    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    3.8031    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    5.0664   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    3.7792   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    4.4486   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    4.1237   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    2.3660   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    2.0600   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -0.0789    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.6197    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    0.9604    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982   -0.6503    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4512    0.4633    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    2.9072    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9307    4.1907    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    3.1058    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -0.8226   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -2.5534   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.5260   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.8881    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -2.7775    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -4.0735    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -5.7499   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -7.0046   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464   -6.0045   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -4.0045   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711   -2.7346    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.1793   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.2216    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.6096    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -4.4037    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -5.7972    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -4.2055   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -5.5801    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -6.5596    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -5.3100   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.1240    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.2770   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.4254   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6090   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 40 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 52 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 64 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 71 17  1  0
 38 32  1  0
 47 42  1  0
 60 54  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  3 79  1  0
  4 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  8 84  1  0
  9 85  1  1
 10 86  1  0
 10 87  1  0
 13 88  1  0
 16 89  1  0
 17 90  1  6
 20 91  1  0
 21 92  1  1
 22 93  1  0
 22 94  1  0
 23 95  1  0
 23 96  1  0
 24 97  1  0
 24 98  1  0
 27 99  1  0
 27100  1  0
 28101  1  0
 28102  1  0
 31103  1  0
 32104  1  1
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  1
 36110  1  0
 40111  1  1
 41112  1  0
 41113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 46117  1  0
 47118  1  0
 51119  1  0
 51120  1  0
 51121  1  0
 52122  1  1
 53123  1  0
 53124  1  0
 55125  1  0
 56126  1  0
 58127  1  0
 59128  1  0
 60129  1  0
 63130  1  0
 64131  1  1
 65132  1  1
 66133  1  0
 66134  1  0
 66135  1  0
 67136  1  0
 67137  1  0
 67138  1  0
 71139  1  1
 72140  1  0
 72141  1  0
 72142  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      11.958  -0.856  -1.658  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.668  -0.066  -0.614  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.927   1.114  -0.088  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.668   0.870   0.642  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.595   0.200  -0.127  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.368   0.047   0.748  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.434   0.538   1.898  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.259  -0.622   0.231  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.068  -0.788   1.072  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.103  -2.264   1.460  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.000  -2.634   2.332  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.032  -2.207   3.537  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.931  -3.418   1.930  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.855  -0.391   0.348  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.956   0.003  -0.841  0.00  0.00           O+0
HETATM   16  N   UNK     0       3.592  -0.437   0.939  0.00  0.00           N+0
HETATM   17  C   UNK     0       2.342  -0.038   0.236  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.697   0.912   1.150  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.417   0.439   2.309  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.350   2.249   0.940  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.534   2.841  -0.087  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.399   3.354  -1.252  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.362   4.408  -0.706  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.239   4.957  -1.784  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.154   5.970  -1.287  0.00  0.00           N+0
HETATM   26  C   UNK     0       3.743   7.093  -0.807  0.00  0.00           C+0
HETATM   27  N   UNK     0       4.711   8.021  -0.344  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.385   7.477  -0.707  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.610   2.044  -0.536  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.428   1.344  -1.582  0.00  0.00           O+0
HETATM   31  N   UNK     0      -1.870   2.003   0.101  0.00  0.00           N+0
HETATM   32  C   UNK     0      -2.559   3.184   0.549  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.118   3.997  -0.591  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.596   3.818  -0.809  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.046   2.378  -0.670  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.587   1.586  -1.692  0.00  0.00           O+0
HETATM   37  N   UNK     0      -4.599   1.868   0.662  0.00  0.00           N+0
HETATM   38  C   UNK     0      -3.788   2.779   1.355  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.837   3.336   2.471  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.040   0.543   0.984  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.154   0.460   1.996  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.406   1.115   1.635  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.460   0.428   1.071  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.643   1.060   0.721  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.796   2.406   0.932  0.00  0.00           C+0
HETATM   46  C   UNK     0      -8.773   3.133   1.492  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.594   2.486   1.837  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.461  -0.259  -0.194  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.506   0.129  -0.807  0.00  0.00           O+0
HETATM   50  N   UNK     0      -4.808  -1.404  -0.690  0.00  0.00           N+0
HETATM   51  C   UNK     0      -4.860  -1.609  -2.147  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.095  -2.394   0.076  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.021  -3.355   0.785  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.916  -4.118  -0.083  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.519  -5.316  -0.625  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.383  -6.062  -1.439  0.00  0.00           C+0
HETATM   57  C   UNK     0      -7.634  -5.587  -1.693  0.00  0.00           C+0
HETATM   58  O   UNK     0      -8.517  -6.320  -2.506  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.058  -4.398  -1.168  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.187  -3.665  -0.358  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.087  -3.083  -0.755  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.448  -3.658  -1.831  0.00  0.00           O+0
HETATM   63  N   UNK     0      -1.683  -3.136  -0.399  0.00  0.00           N+0
HETATM   64  C   UNK     0      -1.209  -3.147   0.953  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.524  -4.466   1.259  0.00  0.00           C+0
HETATM   66  C   UNK     0       0.654  -4.679   0.341  0.00  0.00           C+0
HETATM   67  C   UNK     0      -1.531  -5.567   0.893  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.459  -1.964   1.401  0.00  0.00           C+0
HETATM   69  O   UNK     0      -0.564  -1.773   2.677  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.263  -1.148   0.619  0.00  0.00           O+0
HETATM   71  C   UNK     0       1.478  -1.240  -0.019  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.259  -1.429  -1.514  0.00  0.00           C+0
HETATM   73  H   UNK     0      12.718  -1.043  -2.488  0.00  0.00           H+0
HETATM   74  H   UNK     0      11.650  -1.876  -1.343  0.00  0.00           H+0
HETATM   75  H   UNK     0      11.173  -0.261  -2.133  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.899  -0.802   0.223  0.00  0.00           H+0
HETATM   77  H   UNK     0      13.675   0.258  -0.995  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.736   1.795  -0.988  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.632   1.687   0.596  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.276   1.814   1.115  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.906   0.236   1.559  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.329   0.741  -1.037  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.878  -0.880  -0.307  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.248  -1.007  -0.731  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.255  -0.240   2.010  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.239  -2.921   0.578  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.061  -2.374   2.043  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.968  -4.396   2.228  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.457  -0.747   1.921  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.719   0.409  -0.713  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.742   2.973   1.639  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.069   3.810   0.299  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.926   2.524  -1.728  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.724   3.875  -1.955  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.978   3.986   0.118  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.783   5.237  -0.261  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.844   4.143  -2.248  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.663   5.421  -2.609  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.158   7.967   0.593  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.006   8.811  -0.960  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.835   7.600  -1.577  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.913   7.641   0.200  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.305   1.043   0.239  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.864   3.803   1.126  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.962   5.066  -0.348  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.532   3.779  -1.502  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.209   4.449  -0.137  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.825   4.124  -1.848  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.138   2.366  -0.640  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.955   2.060  -2.287  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.194  -0.079   1.418  0.00  0.00           H+0
HETATM  112  H   UNK     0      -6.308  -0.620   2.202  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.738   0.960   2.925  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.398  -0.650   0.897  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.451   0.463   0.274  0.00  0.00           H+0
HETATM  116  H   UNK     0     -10.706   2.907   0.666  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.931   4.191   1.642  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.826   3.106   2.275  0.00  0.00           H+0
HETATM  119  H   UNK     0      -5.491  -0.823  -2.646  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.404  -2.553  -2.346  0.00  0.00           H+0
HETATM  121  H   UNK     0      -3.875  -1.526  -2.608  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.505  -1.888   0.893  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.563  -2.777   1.574  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.386  -4.074   1.396  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.540  -5.750  -0.460  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.081  -7.005  -1.871  0.00  0.00           H+0
HETATM  127  H   UNK     0      -9.446  -6.005  -2.715  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.046  -4.005  -1.355  0.00  0.00           H+0
HETATM  129  H   UNK     0      -7.571  -2.735   0.032  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.017  -3.179  -1.220  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.167  -3.222   1.600  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.277  -4.610   2.317  0.00  0.00           H+0
HETATM  133  H   UNK     0       1.606  -4.404   0.882  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.767  -5.797   0.202  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.577  -4.205  -0.631  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.311  -5.580   1.661  0.00  0.00           H+0
HETATM  137  H   UNK     0      -1.053  -6.560   0.826  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.001  -5.310  -0.098  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.101  -2.124   0.278  0.00  0.00           H+0
HETATM  140  H   UNK     0       0.194  -1.277  -1.744  0.00  0.00           H+0
HETATM  141  H   UNK     0       1.553  -2.425  -1.878  0.00  0.00           H+0
HETATM  142  H   UNK     0       1.795  -0.609  -2.049  0.00  0.00           H+0
CONECT    1    2   73   74   75                                             
CONECT    2    1    3   76   77                                             
CONECT    3    2    4   78   79                                             
CONECT    4    3    5   80   81                                             
CONECT    5    4    6   82   83                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   84                                                  
CONECT    9    8   10   14   85                                             
CONECT   10    9   11   86   87                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   88                                                       
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   89                                                  
CONECT   17   16   18   71   90                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   91                                                  
CONECT   21   20   22   29   92                                             
CONECT   22   21   23   93   94                                             
CONECT   23   22   24   95   96                                             
CONECT   24   23   25   97   98                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   99  100                                                  
CONECT   28   26  101  102                                                  
CONECT   29   21   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32  103                                                  
CONECT   32   31   33   38  104                                             
CONECT   33   32   34  105  106                                             
CONECT   34   33   35  107  108                                             
CONECT   35   34   36   37  109                                             
CONECT   36   35  110                                                       
CONECT   37   35   38   40                                                  
CONECT   38   37   39   32                                                  
CONECT   39   38                                                            
CONECT   40   37   41   48  111                                             
CONECT   41   40   42  112  113                                             
CONECT   42   41   43   47                                                  
CONECT   43   42   44  114                                                  
CONECT   44   43   45  115                                                  
CONECT   45   44   46  116                                                  
CONECT   46   45   47  117                                                  
CONECT   47   46   42  118                                                  
CONECT   48   40   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50  119  120  121                                             
CONECT   52   50   53   61  122                                             
CONECT   53   52   54  123  124                                             
CONECT   54   53   55   60                                                  
CONECT   55   54   56  125                                                  
CONECT   56   55   57  126                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57  127                                                       
CONECT   59   57   60  128                                                  
CONECT   60   59   54  129                                                  
CONECT   61   52   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64  130                                                  
CONECT   64   63   65   68  131                                             
CONECT   65   64   66   67  132                                             
CONECT   66   65  133  134  135                                             
CONECT   67   65  136  137  138                                             
CONECT   68   64   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71                                                       
CONECT   71   70   72   17  139                                             
CONECT   72   71  140  141  142                                             
CONECT   73    1                                                            
CONECT   74    1                                                            
CONECT   75    1                                                            
CONECT   76    2                                                            
CONECT   77    2                                                            
CONECT   78    3                                                            
CONECT   79    3                                                            
CONECT   80    4                                                            
CONECT   81    4                                                            
CONECT   82    5                                                            
CONECT   83    5                                                            
CONECT   84    8                                                            
CONECT   85    9                                                            
CONECT   86   10                                                            
CONECT   87   10                                                            
CONECT   88   13                                                            
CONECT   89   16                                                            
CONECT   90   17                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   23                                                            
CONECT   97   24                                                            
CONECT   98   24                                                            
CONECT   99   27                                                            
CONECT  100   27                                                            
CONECT  101   28                                                            
CONECT  102   28                                                            
CONECT  103   31                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   33                                                            
CONECT  107   34                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   36                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   47                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   53                                                            
CONECT  125   55                                                            
CONECT  126   56                                                            
CONECT  127   58                                                            
CONECT  128   59                                                            
CONECT  129   60                                                            
CONECT  130   63                                                            
CONECT  131   64                                                            
CONECT  132   65                                                            
CONECT  133   66                                                            
CONECT  134   66                                                            
CONECT  135   66                                                            
CONECT  136   67                                                            
CONECT  137   67                                                            
CONECT  138   67                                                            
CONECT  139   71                                                            
CONECT  140   72                                                            
CONECT  141   72                                                            
CONECT  142   72                                                            
MASTER        0    0    0    0    0    0    0    0  142    0  290    0
END

RDKit          3D

142145  0  0  0  0  0  0  0  0999 V2000
   11.9582   -0.8561   -1.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.0656   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9266    1.1138   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6685    0.8702    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5954    0.2001   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    0.0472    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4337    0.5376    1.8981 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587   -0.6224    0.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683   -0.7881    1.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1032   -2.2635    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.6344    2.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -2.2073    3.5366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9313   -3.4183    1.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.3909    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    0.0032   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.4366    0.9392 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -0.0377    0.2360 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6972    0.9123    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    0.4391    2.3087 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    2.2487    0.9399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338    2.8405   -0.0868 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3986    3.3541   -1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    4.4077   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    4.9570   -1.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    5.9700   -1.2874 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    7.0926   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    8.0210   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    7.4773   -0.7073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103    2.0436   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4280    1.3443   -1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8700    2.0030    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589    3.1843    0.5486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1181    3.9969   -0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958    3.8185   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456    2.3784   -0.6703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5866    1.5863   -1.6919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5990    1.8680    0.6621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    2.7793    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    3.3361    2.4715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0404    0.5430    0.9837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1542    0.4601    1.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4062    1.1148    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4605    0.4275    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6434    1.0603    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7961    2.4061    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7732    3.1327    1.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5943    2.4857    1.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608   -0.2589   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5064    0.1291   -0.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -1.4040   -0.6901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -1.6093   -2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -2.3938    0.0758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0211   -3.3546    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160   -4.1183   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5188   -5.3157   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3826   -6.0618   -1.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6339   -5.5871   -1.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5167   -6.3199   -2.5056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0583   -4.3979   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -3.6651   -0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -3.0827   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -3.6579   -1.8312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830   -3.1365   -0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2093   -3.1475    0.9526 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5238   -4.4659    1.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6535   -4.6786    0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309   -5.5667    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594   -1.9644    1.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.7733    2.6769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2628   -1.1481    0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4785   -1.2397   -0.0190 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2593   -1.4290   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182   -1.0434   -2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6501   -1.8759   -1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1728   -0.2607   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8994   -0.8017    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6747    0.2579   -0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7363    1.7953   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6318    1.6865    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2756    1.8142    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9059    0.2364    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292    0.7408   -1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782   -0.8804   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2479   -1.0071   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -0.2403    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -2.9207    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0614   -2.3743    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -4.3964    2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.7470    1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186    0.4091   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7415    2.9726    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    3.8104    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    2.5240   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    3.8753   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    3.9865    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    5.2367   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    4.1432   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    5.4214   -2.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    7.9666    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    8.8106   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8352    7.5999   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    7.6407    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055    1.0428    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    3.8031    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    5.0664   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    3.7792   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    4.4486   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8255    4.1237   -1.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1377    2.3660   -0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551    2.0600   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1940   -0.0789    1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3083   -0.6197    2.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7376    0.9604    2.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3982   -0.6503    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4512    0.4633    0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7055    2.9072    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9307    4.1907    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8258    3.1058    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4912   -0.8226   -2.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4037   -2.5534   -2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.5260   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -1.8881    0.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5630   -2.7775    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863   -4.0735    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5401   -5.7499   -0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814   -7.0046   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4464   -6.0045   -2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0459   -4.0045   -1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711   -2.7346    0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0169   -3.1793   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -3.2216    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -4.6096    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -4.4037    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672   -5.7972    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -4.2055   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -5.5801    1.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -6.5596    0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -5.3100   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.1240    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936   -1.2770   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5525   -2.4254   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948   -0.6090   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 40 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 50 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 57 59  1  0
 59 60  2  0
 52 61  1  0
 61 62  2  0
 61 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 65 67  1  0
 64 68  1  0
 68 69  2  0
 68 70  1  0
 70 71  1  0
 71 72  1  0
 71 17  1  0
 38 32  1  0
 47 42  1  0
 60 54  1  0
  1 73  1  0
  1 74  1  0
  1 75  1  0
  2 76  1  0
  2 77  1  0
  3 78  1  0
  3 79  1  0
  4 80  1  0
  4 81  1  0
  5 82  1  0
  5 83  1  0
  8 84  1  0
  9 85  1  1
 10 86  1  0
 10 87  1  0
 13 88  1  0
 16 89  1  0
 17 90  1  6
 20 91  1  0
 21 92  1  1
 22 93  1  0
 22 94  1  0
 23 95  1  0
 23 96  1  0
 24 97  1  0
 24 98  1  0
 27 99  1  0
 27100  1  0
 28101  1  0
 28102  1  0
 31103  1  0
 32104  1  1
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  1
 36110  1  0
 40111  1  1
 41112  1  0
 41113  1  0
 43114  1  0
 44115  1  0
 45116  1  0
 46117  1  0
 47118  1  0
 51119  1  0
 51120  1  0
 51121  1  0
 52122  1  1
 53123  1  0
 53124  1  0
 55125  1  0
 56126  1  0
 58127  1  0
 59128  1  0
 60129  1  0
 63130  1  0
 64131  1  1
 65132  1  1
 66133  1  0
 66134  1  0
 66135  1  0
 67136  1  0
 67137  1  0
 67138  1  0
 71139  1  1
 72140  1  0
 72141  1  0
 72142  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-C-hydroxycarbonimidoyl}-3-[(1-hydroxyhexylidene)amino]propanoate	Generator

Chemical Formula

C₄₉H₇₀N₁₀O₁₃

Average Mass

1007.1560 Da

Monoisotopic Mass

1006.51238 Da

IUPAC Name

(3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

Traditional Name

(3R)-3-{[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-15-{3-[(diaminomethylidene)amino]propyl}-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]carbamoyl}-3-hexanamidopropanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)NC(CC(O)=O)C(=O)N[C@H]1[C@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC1=O)C2=O)C(C)C

InChI Identifier

InChI=1S/C49H70N10O13/c1-6-7-9-16-37(61)53-34(26-39(63)64)43(66)57-41-28(4)72-48(71)40(27(2)3)56-44(67)35(24-30-17-19-31(60)20-18-30)58(5)47(70)36(25-29-13-10-8-11-14-29)59-38(62)22-21-33(46(59)69)55-42(65)32(54-45(41)68)15-12-23-52-49(50)51/h8,10-11,13-14,17-20,27-28,32-36,38,40-41,60,62H,6-7,9,12,15-16,21-26H2,1-5H3,(H,53,61)(H,54,68)(H,55,65)(H,56,67)(H,57,66)(H,63,64)(H4,50,51,52)/t28-,32-,33-,34?,35-,36-,38+,40-,41-/m0/s1

InChI Key

NXYIQBUCMJLPLM-YSSHBZHUSA-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	15184565

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	1.03	ALOGPS
logP	-1.4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	10.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	354.58 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	257.73 m³·mol⁻¹	ChemAxon
Polarizability	106.15 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA028824

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

146684849

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cyanopeptolin 1007 (NP0005373)

MOL for NP0005373 (Cyanopeptolin 1007)

3D MOL for NP0005373 (Cyanopeptolin 1007)

3D SDF for NP0005373 (Cyanopeptolin 1007)

3D-SDF for NP0005373 (Cyanopeptolin 1007)

PDB for NP0005373 (Cyanopeptolin 1007)

3D PDB for NP0005373 (Cyanopeptolin 1007)

SMILES for NP0005373 (Cyanopeptolin 1007)

INCHI for NP0005373 (Cyanopeptolin 1007)

Structure for NP0005373 (Cyanopeptolin 1007)

3D Structure for NP0005373 (Cyanopeptolin 1007)