NP-MRD: Showing NP-Card for Anabaenopeptin SA12 (NP0015719)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 00:54:43 UTC

Updated at

2021-07-15 17:20:44 UTC

NP-MRD ID

NP0015719

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anabaenopeptin SA12

Provided By

NPAtlas

Description

Anabaenopeptin SA12 belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Anabaenopeptin SA12 is found in Nostoc sp. Based on a literature review very few articles have been published on Anabaenopeptin SA12.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

118121  0  0  0  0            999 V2000
    3.7403    2.3301   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    3.3028   -2.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436    4.7011   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    2.9579   -1.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0741    1.6421   -2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.4648   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.1472   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.1667   -0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6155   -0.9825   -0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -0.9672   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.2801    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -1.7358   -0.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.7023   -0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6707   -3.1052    0.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9430   -3.1847    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -3.3419    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102   -3.4131    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -3.3302    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664   -3.1718    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -3.1017    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.0092   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.6027   -2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -0.7816   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -1.1639    0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1213   -2.2419   -0.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1998   -3.6268    0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9331   -3.6646    1.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1523   -3.9815    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.9620    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.8781   -1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -2.0159    1.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8038   -2.6253    2.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9104   -3.5954    2.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8236   -4.8209    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -4.9093    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -6.0415   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -7.1804    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -8.3357   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -7.1170    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -5.9749    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.1405    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    0.2667    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.9140    0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    1.0233    0.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3725    1.5136   -1.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.5511   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    2.8175   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    3.3834   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.6277   -1.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4304    4.9989   -0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4530    4.9023    0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9361    6.2529    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    6.8060    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    8.0530    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    8.8241    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   10.0893    1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    8.2790    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    7.0225    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    3.8855   -2.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9718   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    5.0253   -2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.6884   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    1.3724   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    2.1521   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    3.1915   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    5.1271   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    5.3663   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.6942   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.9841   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.6275   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.5259    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.5723   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.3272   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239   -1.1221    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -3.5669    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -3.6516   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -3.4154   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188   -3.5378    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.3906    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -3.1068    4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -2.9771    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098    0.1033   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.6184    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.6112    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -2.0966   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -2.3423   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -4.3554   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.7843    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -2.6321    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -4.3738    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -4.9591    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.3170    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -1.7563    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -3.0000    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -3.0524    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -3.8764    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -4.0408    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -6.0976   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -9.1393   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -7.9963    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -5.9648    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.6530    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    1.8780    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.4103    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.3235   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.9736   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    0.1359   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    3.1755   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    5.6727   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    5.4846   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    4.3175    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    4.3853    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    6.2052   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    8.4837   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   10.9254    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    8.8522    2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    6.5965    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    4.0222   -3.2393 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
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 49 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60  4  1  0  0  0  0
 20 15  1  0  0  0  0
 40 34  1  0  0  0  0
 58 52  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2 65  1  6  0  0  0
  3 66  1  0  0  0  0
  3 67  1  0  0  0  0
  3 68  1  0  0  0  0
  4 69  1  1  0  0  0
  5 70  1  0  0  0  0
  8 71  1  1  0  0  0
  9 72  1  0  0  0  0
 12 73  1  0  0  0  0
 13 74  1  1  0  0  0
 14 75  1  0  0  0  0
 14 76  1  0  0  0  0
 16 77  1  0  0  0  0
 17 78  1  0  0  0  0
 18 79  1  0  0  0  0
 19 80  1  0  0  0  0
 20 81  1  0  0  0  0
 23 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 26 88  1  0  0  0  0
 27 89  1  0  0  0  0
 27 90  1  0  0  0  0
 28 91  1  0  0  0  0
 31 92  1  1  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  0  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
 49108  1  1  0  0  0
 50109  1  0  0  0  0
 50110  1  0  0  0  0
 51111  1  0  0  0  0
 51112  1  0  0  0  0
 53113  1  0  0  0  0
 54114  1  0  0  0  0
 56115  1  0  0  0  0
 57116  1  0  0  0  0
 58117  1  0  0  0  0
 59118  1  0  0  0  0
M  END

     RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
    3.7403    2.3301   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    3.3028   -2.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436    4.7011   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    2.9579   -1.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0741    1.6421   -2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.4648   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.1472   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.1667   -0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6155   -0.9825   -0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -0.9672   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.2801    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -1.7358   -0.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.7023   -0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6707   -3.1052    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -3.1847    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -3.3419    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102   -3.4131    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -3.3302    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664   -3.1718    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -3.1017    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.0092   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.6027   -2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -0.7816   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -1.1639    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -2.2419   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -3.6268    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -3.6646    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -3.9815    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.9620    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.8781   -1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -2.0159    1.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8038   -2.6253    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -3.5954    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236   -4.8209    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -4.9093    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -6.0415   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -7.1804    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -8.3357   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -7.1170    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -5.9749    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.1405    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    0.2667    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.9140    0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    1.0233    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    1.5136   -1.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.5511   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    2.8175   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    3.3834   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.6277   -1.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4304    4.9989   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    4.9023    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    6.2529    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    6.8060    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    8.0530    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    8.8241    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   10.0893    1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    8.2790    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    7.0225    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    3.8855   -2.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9718   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    5.0253   -2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.6884   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    1.3724   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    2.1521   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    3.1915   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    5.1271   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    5.3663   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.6942   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.9841   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.6275   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.5259    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.5723   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.3272   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239   -1.1221    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -3.5669    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -3.6516   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -3.4154   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188   -3.5378    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.3906    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -3.1068    4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -2.9771    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098    0.1033   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.6184    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.6112    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -2.0966   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -2.3423   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -4.3554   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.7843    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -2.6321    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -4.3738    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -4.9591    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.3170    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -1.7563    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -3.0000    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -3.0524    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -3.8764    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -4.0408    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -6.0976   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -9.1393   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -7.9963    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -5.9648    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.6530    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    1.8780    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.4103    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.3235   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.9736   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    0.1359   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    3.1755   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    5.6727   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    5.4846   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    4.3175    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    4.3853    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    6.2052   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    8.4837   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   10.9254    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    8.8522    2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    6.5965    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    4.0222   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 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  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 31 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 49 59  1  0
 59 60  1  0
 60 61  2  0
 60  4  1  0
 20 15  1  0
 40 34  1  0
 58 52  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  6
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  1
  5 70  1  0
  8 71  1  1
  9 72  1  0
 12 73  1  0
 13 74  1  1
 14 75  1  0
 14 76  1  0
 16 77  1  0
 17 78  1  0
 18 79  1  0
 19 80  1  0
 20 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 31 92  1  1
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 35 97  1  0
 36 98  1  0
 38 99  1  0
 39100  1  0
 40101  1  0
 41102  1  0
 44103  1  0
 44104  1  0
 46105  1  0
 46106  1  0
 46107  1  0
 49108  1  1
 50109  1  0
 50110  1  0
 51111  1  0
 51112  1  0
 53113  1  0
 54114  1  0
 56115  1  0
 57116  1  0
 58117  1  0
 59118  1  0
M  END


  Mrv1652307042107113D          

118121  0  0  0  0            999 V2000
    3.7403    2.3301   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    3.3028   -2.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436    4.7011   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    2.9579   -1.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0741    1.6421   -2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.4648   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.1472   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.1667   -0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6155   -0.9825   -0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -0.9672   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.2801    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -1.7358   -0.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.7023   -0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6707   -3.1052    0.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9430   -3.1847    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -3.3419    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102   -3.4131    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -3.3302    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664   -3.1718    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -3.1017    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.0092   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.6027   -2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -0.7816   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -1.1639    0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1213   -2.2419   -0.6158 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1998   -3.6268    0.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9331   -3.6646    1.0628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1523   -3.9815    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.9620    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.8781   -1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -2.0159    1.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8038   -2.6253    2.4281 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9104   -3.5954    2.5124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8236   -4.8209    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -4.9093    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -6.0415   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -7.1804    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -8.3357   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -7.1170    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -5.9749    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.1405    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    0.2667    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.9140    0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    1.0233    0.1039 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3725    1.5136   -1.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.5511   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    2.8175   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    3.3834   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.6277   -1.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4304    4.9989   -0.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4530    4.9023    0.3322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9361    6.2529    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    6.8060    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    8.0530    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    8.8241    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   10.0893    1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    8.2790    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    7.0225    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    3.8855   -2.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9718   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    5.0253   -2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.6884   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    1.3724   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    2.1521   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    3.1915   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    5.1271   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    5.3663   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.6942   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.9841   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.6275   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.5259    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.5723   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.3272   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239   -1.1221    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -3.5669    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -3.6516   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -3.4154   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188   -3.5378    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.3906    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -3.1068    4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -2.9771    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098    0.1033   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.6184    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.6112    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -2.0966   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -2.3423   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -4.3554   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.7843    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -2.6321    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -4.3738    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -4.9591    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.3170    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -1.7563    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -3.0000    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -3.0524    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -3.8764    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -4.0408    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -6.0976   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -9.1393   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -7.9963    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -5.9648    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.6530    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    1.8780    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.4103    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.3235   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.9736   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    0.1359   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    3.1755   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    5.6727   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    5.4846   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    4.3175    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    4.3853    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    6.2052   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    8.4837   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   10.9254    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    8.8522    2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    6.5965    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    4.0222   -3.2393 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
  2  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  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 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  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  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
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 49 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60  4  1  0  0  0  0
 20 15  1  0  0  0  0
 40 34  1  0  0  0  0
 58 52  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  1 64  1  0  0  0  0
  2 65  1  6  0  0  0
  3 66  1  0  0  0  0
  3 67  1  0  0  0  0
  3 68  1  0  0  0  0
  4 69  1  1  0  0  0
  5 70  1  0  0  0  0
  8 71  1  1  0  0  0
  9 72  1  0  0  0  0
 12 73  1  0  0  0  0
 13 74  1  1  0  0  0
 14 75  1  0  0  0  0
 14 76  1  0  0  0  0
 16 77  1  0  0  0  0
 17 78  1  0  0  0  0
 18 79  1  0  0  0  0
 19 80  1  0  0  0  0
 20 81  1  0  0  0  0
 23 82  1  0  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  0  0  0  0
 26 88  1  0  0  0  0
 27 89  1  0  0  0  0
 27 90  1  0  0  0  0
 28 91  1  0  0  0  0
 31 92  1  1  0  0  0
 32 93  1  0  0  0  0
 32 94  1  0  0  0  0
 33 95  1  0  0  0  0
 33 96  1  0  0  0  0
 35 97  1  0  0  0  0
 36 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39100  1  0  0  0  0
 40101  1  0  0  0  0
 41102  1  0  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 46105  1  0  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
 49108  1  1  0  0  0
 50109  1  0  0  0  0
 50110  1  0  0  0  0
 51111  1  0  0  0  0
 51112  1  0  0  0  0
 53113  1  0  0  0  0
 54114  1  0  0  0  0
 56115  1  0  0  0  0
 57116  1  0  0  0  0
 58117  1  0  0  0  0
 59118  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015719

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H57N7O10/c1-27(2)38-41(57)47-35(23-17-29-14-20-32(53)21-15-29)42(58)51(3)26-37(54)46-34(22-16-28-12-18-31(52)19-13-28)39(55)45-24-8-7-11-33(40(56)50-38)48-44(61)49-36(43(59)60)25-30-9-5-4-6-10-30/h4-6,9-10,12-15,18-21,27,33-36,38,52-53H,7-8,11,16-17,22-26H2,1-3H3,(H,45,55)(H,46,54)(H,47,57)(H,50,56)(H,59,60)(H2,48,49,61)/t33-,34+,35+,36+,38+/m1/s1

> <INCHI_KEY>
AKTQIVLQGNQCFP-BEJGRMFCSA-N

> <FORMULA>
C44H57N7O10

> <MOLECULAR_WEIGHT>
843.979

> <EXACT_MASS>
843.416691063

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
90.3049942501336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({[(3S,9S,12S,15R)-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.7346218450000013

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.203565855734432

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8174335049416928

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289002363622

> <JCHEM_POLAR_SURFACE_AREA>
255.6

> <JCHEM_REFRACTIVITY>
223.8141

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(3S,9S,12S,15R)-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
    3.7403    2.3301   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    3.3028   -2.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436    4.7011   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    2.9579   -1.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0741    1.6421   -2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.4648   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.1472   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.1667   -0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6155   -0.9825   -0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -0.9672   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.2801    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -1.7358   -0.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.7023   -0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6707   -3.1052    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -3.1847    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -3.3419    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102   -3.4131    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -3.3302    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664   -3.1718    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -3.1017    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.0092   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.6027   -2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -0.7816   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -1.1639    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -2.2419   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -3.6268    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -3.6646    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -3.9815    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.9620    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.8781   -1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -2.0159    1.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8038   -2.6253    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -3.5954    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236   -4.8209    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -4.9093    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -6.0415   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -7.1804    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -8.3357   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -7.1170    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -5.9749    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.1405    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    0.2667    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.9140    0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    1.0233    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    1.5136   -1.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.5511   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    2.8175   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    3.3834   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.6277   -1.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4304    4.9989   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    4.9023    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    6.2529    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    6.8060    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    8.0530    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    8.8241    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   10.0893    1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    8.2790    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    7.0225    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    3.8855   -2.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9718   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    5.0253   -2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.6884   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    1.3724   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    2.1521   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    3.1915   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    5.1271   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    5.3663   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.6942   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.9841   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.6275   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.5259    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.5723   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.3272   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239   -1.1221    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -3.5669    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -3.6516   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -3.4154   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188   -3.5378    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.3906    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -3.1068    4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -2.9771    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098    0.1033   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.6184    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.6112    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -2.0966   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -2.3423   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -4.3554   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.7843    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -2.6321    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -4.3738    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -4.9591    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.3170    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -1.7563    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -3.0000    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -3.0524    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -3.8764    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -4.0408    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -6.0976   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -9.1393   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -7.9963    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -5.9648    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.6530    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    1.8780    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.4103    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.3235   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.9736   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    0.1359   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    3.1755   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    5.6727   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    5.4846   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    4.3175    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    4.3853    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    6.2052   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    8.4837   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   10.9254    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    8.8522    2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    6.5965    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    4.0222   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 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  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 31 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 49 59  1  0
 59 60  1  0
 60 61  2  0
 60  4  1  0
 20 15  1  0
 40 34  1  0
 58 52  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  6
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  1
  5 70  1  0
  8 71  1  1
  9 72  1  0
 12 73  1  0
 13 74  1  1
 14 75  1  0
 14 76  1  0
 16 77  1  0
 17 78  1  0
 18 79  1  0
 19 80  1  0
 20 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 31 92  1  1
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 35 97  1  0
 36 98  1  0
 38 99  1  0
 39100  1  0
 40101  1  0
 41102  1  0
 44103  1  0
 44104  1  0
 46105  1  0
 46106  1  0
 46107  1  0
 49108  1  1
 50109  1  0
 50110  1  0
 51111  1  0
 51112  1  0
 53113  1  0
 54114  1  0
 56115  1  0
 57116  1  0
 58117  1  0
 59118  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       3.740   2.330  -1.503  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.758   3.303  -2.058  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.144   4.701  -1.720  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.319   2.958  -1.677  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.074   1.642  -2.234  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.779   0.465  -1.551  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.290  -0.147  -1.923  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.540  -0.167  -0.455  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.615  -0.983  -0.999  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.890  -0.967  -0.345  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.084  -0.280   0.684  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.976  -1.736  -0.850  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.255  -1.702  -0.147  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.671  -3.105   0.142  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.943  -3.185   0.842  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.123  -3.342   0.171  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.310  -3.413   0.871  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.354  -3.330   2.255  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.166  -3.172   2.935  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.984  -3.102   2.226  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.258  -1.009  -1.002  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.973  -0.603  -2.156  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.544  -0.782  -0.559  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.632  -1.164   0.284  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.121  -2.242  -0.616  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.200  -3.627   0.044  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.933  -3.665   1.063  0.00  0.00           C+0
HETATM   28  N   UNK     0      -2.152  -3.982   0.344  0.00  0.00           N+0
HETATM   29  C   UNK     0      -3.098  -2.962   0.057  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.600  -2.878  -1.127  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.486  -2.016   1.117  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.804  -2.625   2.428  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.910  -3.595   2.512  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.824  -4.821   1.739  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.386  -4.909   0.491  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.338  -6.042  -0.281  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.701  -7.180   0.174  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.649  -8.336  -0.608  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.128  -7.117   1.424  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.181  -5.975   2.194  0.00  0.00           C+0
HETATM   41  N   UNK     0      -4.543  -1.141   0.630  0.00  0.00           N+0
HETATM   42  C   UNK     0      -4.439   0.267   0.524  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.502   0.914   0.832  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.257   1.023   0.104  0.00  0.00           C+0
HETATM   45  N   UNK     0      -3.373   1.514  -1.273  0.00  0.00           N+0
HETATM   46  C   UNK     0      -3.825   0.551  -2.260  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.081   2.817  -1.677  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.849   3.383  -2.519  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.910   3.628  -1.192  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.430   4.999  -0.772  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.453   4.902   0.332  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.936   6.253   0.714  0.00  0.00           C+0
HETATM   53  C   UNK     0      -5.037   6.806   0.059  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.512   8.053   0.389  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.938   8.824   1.374  0.00  0.00           C+0
HETATM   56  O   UNK     0      -5.424  10.089   1.705  0.00  0.00           O+0
HETATM   57  C   UNK     0      -3.839   8.279   2.033  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.359   7.022   1.701  0.00  0.00           C+0
HETATM   59  N   UNK     0      -1.004   3.886  -2.301  0.00  0.00           N+0
HETATM   60  C   UNK     0       0.385   3.972  -2.253  0.00  0.00           C+0
HETATM   61  O   UNK     0       0.919   5.025  -2.753  0.00  0.00           O+0
HETATM   62  H   UNK     0       4.802   2.688  -1.619  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.654   1.372  -2.053  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.520   2.152  -0.438  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.811   3.192  -3.180  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.468   5.127  -0.933  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.227   5.366  -2.605  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.158   4.694  -1.260  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.269   2.984  -0.576  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.135   1.628  -3.304  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.913   0.526   0.316  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.514  -1.572  -1.835  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.888  -2.327  -1.712  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.124  -1.122   0.794  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.894  -3.567   0.804  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.713  -3.652  -0.834  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.127  -3.415  -0.909  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.219  -3.538   0.302  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.299  -3.391   2.765  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.197  -3.107   4.026  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.070  -2.977   2.781  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.810   0.103  -0.099  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.205  -0.618   0.802  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.228  -1.611   1.106  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.983  -2.097  -0.813  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.674  -2.342  -1.570  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.048  -4.355  -0.757  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.185  -3.784   0.491  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.003  -2.632   1.504  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.677  -4.374   1.846  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.327  -4.959   0.030  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.586  -1.317   1.209  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.097  -1.756   3.108  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.868  -3.000   2.938  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.850  -3.052   2.208  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.059  -3.876   3.585  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.907  -4.041   0.069  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.786  -6.098  -1.266  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.172  -9.139  -0.230  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.630  -7.996   1.792  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.725  -5.965   3.155  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.433  -1.653   0.350  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.147   1.878   0.813  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.359   0.410   0.238  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.138  -0.324  -2.319  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.948   0.974  -3.268  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.838   0.136  -1.987  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.407   3.176  -0.333  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.633   5.673  -0.458  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.958   5.485  -1.638  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.336   4.317   0.003  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.057   4.385   1.229  0.00  0.00           H+0
HETATM  113  H   UNK     0      -5.498   6.205  -0.721  0.00  0.00           H+0
HETATM  114  H   UNK     0      -6.380   8.484  -0.134  0.00  0.00           H+0
HETATM  115  H   UNK     0      -5.058  10.925   1.222  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.366   8.852   2.808  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.498   6.596   2.219  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.490   4.022  -3.239  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3    4   65                                             
CONECT    3    2   66   67   68                                             
CONECT    4    2    5   60   69                                             
CONECT    5    4    6   70                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24   71                                             
CONECT    9    8   10   72                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   73                                                  
CONECT   13   12   14   21   74                                             
CONECT   14   13   15   75   76                                             
CONECT   15   14   16   20                                                  
CONECT   16   15   17   77                                                  
CONECT   17   16   18   78                                                  
CONECT   18   17   19   79                                                  
CONECT   19   18   20   80                                                  
CONECT   20   19   15   81                                                  
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   82                                                       
CONECT   24    8   25   83   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   87   88                                             
CONECT   27   26   28   89   90                                             
CONECT   28   27   29   91                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41   92                                             
CONECT   32   31   33   93   94                                             
CONECT   33   32   34   95   96                                             
CONECT   34   33   35   40                                                  
CONECT   35   34   36   97                                                  
CONECT   36   35   37   98                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   99                                                       
CONECT   39   37   40  100                                                  
CONECT   40   39   34  101                                                  
CONECT   41   31   42  102                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  103  104                                             
CONECT   45   44   46   47                                                  
CONECT   46   45  105  106  107                                             
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   59  108                                             
CONECT   50   49   51  109  110                                             
CONECT   51   50   52  111  112                                             
CONECT   52   51   53   58                                                  
CONECT   53   52   54  113                                                  
CONECT   54   53   55  114                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55  115                                                       
CONECT   57   55   58  116                                                  
CONECT   58   57   52  117                                                  
CONECT   59   49   60  118                                                  
CONECT   60   59   61    4                                                  
CONECT   61   60                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   32                                                            
CONECT   95   33                                                            
CONECT   96   33                                                            
CONECT   97   35                                                            
CONECT   98   36                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   49                                                            
CONECT  109   50                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   53                                                            
CONECT  114   54                                                            
CONECT  115   56                                                            
CONECT  116   57                                                            
CONECT  117   58                                                            
CONECT  118   59                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  242    0
END

RDKit          3D

118121  0  0  0  0  0  0  0  0999 V2000
    3.7403    2.3301   -1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581    3.3028   -2.0576 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1436    4.7011   -1.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189    2.9579   -1.6771 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0741    1.6421   -2.2343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    0.4648   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.1472   -1.9228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.1667   -0.4552 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6155   -0.9825   -0.9985 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8904   -0.9672   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0840   -0.2801    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -1.7358   -0.8497 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2551   -1.7023   -0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6707   -3.1052    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9430   -3.1847    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -3.3419    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3102   -3.4131    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -3.3302    2.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1664   -3.1718    2.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -3.1017    2.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2583   -1.0092   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9734   -0.6027   -2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440   -0.7816   -0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6317   -1.1639    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1213   -2.2419   -0.6158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1998   -3.6268    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -3.6646    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523   -3.9815    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977   -2.9620    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -2.8781   -1.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4856   -2.0159    1.1166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8038   -2.6253    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104   -3.5954    2.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236   -4.8209    1.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3864   -4.9093    0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3375   -6.0415   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010   -7.1804    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6488   -8.3357   -0.6083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -7.1170    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815   -5.9749    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.1405    0.6304 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    0.2667    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5022    0.9140    0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2573    1.0233    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    1.5136   -1.2731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250    0.5511   -2.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    2.8175   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    3.3834   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103    3.6277   -1.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4304    4.9989   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530    4.9023    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361    6.2529    0.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372    6.8060    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117    8.0530    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    8.8241    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   10.0893    1.7050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8393    8.2790    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3587    7.0225    1.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    3.8855   -2.3006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846    3.9718   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    5.0253   -2.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.6884   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    1.3724   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    2.1521   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8112    3.1915   -3.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    5.1271   -0.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    5.3663   -2.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.6942   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692    2.9841   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1354    1.6275   -3.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.5259    0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.5723   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -2.3272   -1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1239   -1.1221    0.7935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -3.5669    0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -3.6516   -0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1269   -3.4154   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2188   -3.5378    0.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -3.3906    2.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1975   -3.1068    4.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0701   -2.9771    2.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8098    0.1033   -0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -0.6184    0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -1.6112    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -2.0966   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -2.3423   -1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477   -4.3554   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849   -3.7843    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -2.6321    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6769   -4.3738    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -4.9591    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859   -1.3170    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966   -1.7563    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680   -3.0000    2.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -3.0524    2.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588   -3.8764    3.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9074   -4.0408    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859   -6.0976   -1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -9.1393   -0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295   -7.9963    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7254   -5.9648    3.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.6530    0.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1475    1.8780    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.4103    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.3235   -2.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9476    0.9736   -3.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8382    0.1359   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    3.1755   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327    5.6727   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    5.4846   -1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361    4.3175    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    4.3853    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4981    6.2052   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3800    8.4837   -0.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0575   10.9254    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3656    8.8522    2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978    6.5965    2.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4903    4.0222   -3.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 13 21  1  0
 21 22  2  0
 21 23  1  0
  8 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 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  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 31 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  2  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 55 57  1  0
 57 58  2  0
 49 59  1  0
 59 60  1  0
 60 61  2  0
 60  4  1  0
 20 15  1  0
 40 34  1  0
 58 52  1  0
  1 62  1  0
  1 63  1  0
  1 64  1  0
  2 65  1  6
  3 66  1  0
  3 67  1  0
  3 68  1  0
  4 69  1  1
  5 70  1  0
  8 71  1  1
  9 72  1  0
 12 73  1  0
 13 74  1  1
 14 75  1  0
 14 76  1  0
 16 77  1  0
 17 78  1  0
 18 79  1  0
 19 80  1  0
 20 81  1  0
 23 82  1  0
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  0
 26 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  0
 31 92  1  1
 32 93  1  0
 32 94  1  0
 33 95  1  0
 33 96  1  0
 35 97  1  0
 36 98  1  0
 38 99  1  0
 39100  1  0
 40101  1  0
 41102  1  0
 44103  1  0
 44104  1  0
 46105  1  0
 46106  1  0
 46107  1  0
 49108  1  1
 50109  1  0
 50110  1  0
 51111  1  0
 51112  1  0
 53113  1  0
 54114  1  0
 56115  1  0
 57116  1  0
 58117  1  0
 59118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-3-Phenyl-2-({[(3S,9S,12S,15R)-2,5,11,14-tetrahydroxy-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-8-oxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadeca-1,4,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}amino)propanoate	Generator

Chemical Formula

C₄₄H₅₇N₇O₁₀

Average Mass

843.9790 Da

Monoisotopic Mass

843.41669 Da

IUPAC Name

(2S)-2-({[(3S,9S,12S,15R)-3,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-12-(propan-2-yl)-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

Traditional Name

(2S)-2-({[(3S,9S,12S,15R)-3,9-bis[2-(4-hydroxyphenyl)ethyl]-12-isopropyl-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentaazacyclononadecan-15-yl]carbamoyl}amino)-3-phenylpropanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@@H](CCCCNC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)CN(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O)NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C44H57N7O10/c1-27(2)38-41(57)47-35(23-17-29-14-20-32(53)21-15-29)42(58)51(3)26-37(54)46-34(22-16-28-12-18-31(52)19-13-28)39(55)45-24-8-7-11-33(40(56)50-38)48-44(61)49-36(43(59)60)25-30-9-5-4-6-10-30/h4-6,9-10,12-15,18-21,27,33-36,38,52-53H,7-8,11,16-17,22-26H2,1-3H3,(H,45,55)(H,46,54)(H,47,57)(H,50,56)(H,59,60)(H2,48,49,61)/t33-,34+,35+,36+,38+/m1/s1

InChI Key

AKTQIVLQGNQCFP-BEJGRMFCSA-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
Nostoc sp.	NPAtlas	27604544

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Phenylalanine or derivatives
Macrolactam
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Lactam
Isourea
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.73	ALOGPS
logP	2.73	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	223.81 m³·mol⁻¹	ChemAxon
Polarizability	90.3 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

NPA028895

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

146684907

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Anabaenopeptin SA12 (NP0015719)

MOL for NP0015719 (Anabaenopeptin SA12)

3D MOL for NP0015719 (Anabaenopeptin SA12)

3D SDF for NP0015719 (Anabaenopeptin SA12)

3D-SDF for NP0015719 (Anabaenopeptin SA12)

PDB for NP0015719 (Anabaenopeptin SA12)

3D PDB for NP0015719 (Anabaenopeptin SA12)

SMILES for NP0015719 (Anabaenopeptin SA12)

INCHI for NP0015719 (Anabaenopeptin SA12)

Structure for NP0015719 (Anabaenopeptin SA12)

3D Structure for NP0015719 (Anabaenopeptin SA12)