NP-MRD: Showing NP-Card for Pedein A (NP0007615)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:26:47 UTC

Updated at

2021-07-15 16:58:04 UTC

NP-MRD ID

NP0007615

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pedein A

Provided By

NPAtlas

Description

Pedein A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Pedein A is found in Chondromyces pediculatus. Pedein A was first documented in 2008 (PMID: 18305355). Based on a literature review very few articles have been published on Pedein A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

118122  0  0  0  0            999 V2000
    2.6126    0.6682   -3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.3079   -3.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.2389   -2.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5892    0.2162   -3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.7490   -4.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.4397   -3.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.5687   -1.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9365   -1.8488   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.4318   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7514   -0.0522   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.3364   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    0.6589   -0.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    0.3823   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    1.6527    0.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4299    1.3900    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244    2.1364    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    0.4063    1.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -0.9759    1.8716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5431   -1.8213    1.8165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3306   -1.4554    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2595   -1.9740   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1286   -1.3496   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7850   -0.4204   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796    0.4576   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    1.3341   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6037    2.4148   -0.5718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8378    1.2466    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8386    0.3611    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075   -0.4711    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -1.3848    3.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -2.3336    3.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.5589    3.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.0863    2.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2101   -0.7023    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.9024    2.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.1629    2.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    1.5447    2.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0363    2.1572    1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0066    3.5612    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.6265    1.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1444    1.4778    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.4525   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.4872    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -0.8877    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1504   -1.0537    1.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.0274    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.7957    0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3143   -0.3953    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -2.0257    0.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3573   -1.5264   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -1.1027   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4505   -0.2983   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    0.0548   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358    0.8492   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794    1.2115   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601    1.9024   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7159    2.2178   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925    1.8665    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    1.1600    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -1.8814   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9670   -1.4384   -1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.2553   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -3.2182   -2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.8146   -1.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.5033   -1.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1839    1.3486   -4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.2393   -3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    1.2802   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.3037   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.7443   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.4541   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.5709   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.4490   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0968   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.6756   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    0.5252   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    2.5961   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.8575    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908    0.6785    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -1.2860    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502   -1.6346    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085   -2.8917    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -2.7780   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3036   -1.5245   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1624    0.5149   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2631    1.9006    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262    0.2828    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -0.3407    4.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.0113    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.3491    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.3558    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    1.8151    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    2.0677    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    2.0834    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.7076    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.4407    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.7645    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.6467   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.0796    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -1.9965    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    0.8225    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -0.0067    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    0.5789    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -2.8112   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -2.5178    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -1.7307   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -1.4032   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690    0.0146    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169   -0.2858   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3234    0.9547   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3763    2.2407   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    2.7647    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    2.0777    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640    0.8973    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -2.8201   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.1823   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.5736   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.0827   -0.6492 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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  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
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 44 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65  3  1  0  0  0  0
 65  7  1  0  0  0  0
 29 20  1  0  0  0  0
 59 54  1  0  0  0  0
 29 23  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  3 69  1  1  0  0  0
  6 70  1  0  0  0  0
  8 71  1  0  0  0  0
  9 72  1  0  0  0  0
  9 73  1  0  0  0  0
 13 74  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 17 79  1  0  0  0  0
 18 80  1  6  0  0  0
 19 81  1  0  0  0  0
 19 82  1  0  0  0  0
 21 83  1  0  0  0  0
 22 84  1  0  0  0  0
 24 85  1  0  0  0  0
 27 86  1  0  0  0  0
 28 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 94  1  6  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44 99  1  1  0  0  0
 45100  1  1  0  0  0
 46101  1  0  0  0  0
 47102  1  6  0  0  0
 48103  1  0  0  0  0
 49104  1  0  0  0  0
 49105  1  0  0  0  0
 50106  1  0  0  0  0
 51107  1  0  0  0  0
 52108  1  0  0  0  0
 53109  1  0  0  0  0
 55110  1  0  0  0  0
 56111  1  0  0  0  0
 57112  1  0  0  0  0
 58113  1  0  0  0  0
 59114  1  0  0  0  0
 60115  1  1  0  0  0
 61116  1  0  0  0  0
 64117  1  0  0  0  0
 65118  1  1  0  0  0
M  END

     RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
    2.6126    0.6682   -3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.3079   -3.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.2389   -2.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5892    0.2162   -3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.7490   -4.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.4397   -3.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.5687   -1.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9365   -1.8488   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.4318   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.0522   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.3364   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    0.6589   -0.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    0.3823   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    1.6527    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    1.3900    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244    2.1364    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    0.4063    1.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -0.9759    1.8716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5431   -1.8213    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306   -1.4554    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2595   -1.9740   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1286   -1.3496   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7850   -0.4204   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796    0.4576   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    1.3341   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6037    2.4148   -0.5718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8378    1.2466    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8386    0.3611    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075   -0.4711    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -1.3848    3.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -2.3336    3.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.5589    3.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.0863    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.7023    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.9024    2.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.1629    2.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    1.5447    2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.1572    1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0066    3.5612    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.6265    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.4778    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.4525   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.4872    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -0.8877    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1504   -1.0537    1.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.0274    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.7957    0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3143   -0.3953    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -2.0257    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -1.5264   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -1.1027   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4505   -0.2983   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    0.0548   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358    0.8492   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794    1.2115   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601    1.9024   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7159    2.2178   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925    1.8665    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    1.1600    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -1.8814   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9670   -1.4384   -1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.2553   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -3.2182   -2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.8146   -1.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.5033   -1.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1839    1.3486   -4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.2393   -3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    1.2802   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.3037   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.7443   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.4541   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.5709   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.4490   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0968   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.6756   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    0.5252   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    2.5961   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.8575    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908    0.6785    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -1.2860    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502   -1.6346    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085   -2.8917    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -2.7780   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3036   -1.5245   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1624    0.5149   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2631    1.9006    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262    0.2828    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -0.3407    4.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.0113    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.3491    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.3558    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    1.8151    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    2.0677    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    2.0834    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.7076    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.4407    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.7645    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.6467   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.0796    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -1.9965    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    0.8225    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -0.0067    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    0.5789    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -2.8112   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -2.5178    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -1.7307   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -1.4032   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690    0.0146    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169   -0.2858   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3234    0.9547   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3763    2.2407   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    2.7647    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    2.0777    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640    0.8973    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -2.8201   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.1823   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.5736   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.0827   -0.6492 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 44 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65  3  1  0
 65  7  1  0
 29 20  1  0
 59 54  1  0
 29 23  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  3 69  1  1
  6 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 17 79  1  0
 18 80  1  6
 19 81  1  0
 19 82  1  0
 21 83  1  0
 22 84  1  0
 24 85  1  0
 27 86  1  0
 28 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  6
 39 95  1  0
 40 96  1  0
 40 97  1  0
 43 98  1  0
 44 99  1  1
 45100  1  1
 46101  1  0
 47102  1  6
 48103  1  0
 49104  1  0
 49105  1  0
 50106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
 55110  1  0
 56111  1  0
 57112  1  0
 58113  1  0
 59114  1  0
 60115  1  1
 61116  1  0
 64117  1  0
 65118  1  1
M  END


  Mrv1652307012119523D          

118122  0  0  0  0            999 V2000
    2.6126    0.6682   -3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.3079   -3.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.2389   -2.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5892    0.2162   -3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.7490   -4.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.4397   -3.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.5687   -1.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9365   -1.8488   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.4318   -1.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7514   -0.0522   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.3364   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    0.6589   -0.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    0.3823   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    1.6527    0.0990 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4299    1.3900    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244    2.1364    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    0.4063    1.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -0.9759    1.8716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5431   -1.8213    1.8165 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3306   -1.4554    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2595   -1.9740   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1286   -1.3496   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7850   -0.4204   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796    0.4576   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    1.3341   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6037    2.4148   -0.5718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8378    1.2466    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8386    0.3611    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075   -0.4711    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -1.3848    3.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -2.3336    3.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.5589    3.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.0863    2.6006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2101   -0.7023    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.9024    2.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.1629    2.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    1.5447    2.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0363    2.1572    1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0066    3.5612    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.6265    1.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1444    1.4778    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.4525   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.4872    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -0.8877    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1504   -1.0537    1.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.0274    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.7957    0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3143   -0.3953    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -2.0257    0.2962 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3573   -1.5264   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -1.1027   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4505   -0.2983   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    0.0548   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358    0.8492   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794    1.2115   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601    1.9024   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7159    2.2178   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925    1.8665    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    1.1600    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -1.8814   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9670   -1.4384   -1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.2553   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -3.2182   -2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.8146   -1.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.5033   -1.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1839    1.3486   -4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.2393   -3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    1.2802   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.3037   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.7443   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.4541   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.5709   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.4490   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0968   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.6756   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    0.5252   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    2.5961   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.8575    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908    0.6785    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -1.2860    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502   -1.6346    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085   -2.8917    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -2.7780   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3036   -1.5245   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1624    0.5149   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2631    1.9006    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262    0.2828    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -0.3407    4.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.0113    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.3491    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.3558    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    1.8151    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    2.0677    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    2.0834    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.7076    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.4407    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.7645    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.6467   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.0796    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -1.9965    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    0.8225    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -0.0067    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    0.5789    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -2.8112   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -2.5178    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -1.7307   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -1.4032   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690    0.0146    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169   -0.2858   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3234    0.9547   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3763    2.2407   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    2.7647    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    2.0777    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640    0.8973    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -2.8201   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.1823   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.5736   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.0827   -0.6492 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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  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
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 44 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65  3  1  0  0  0  0
 65  7  1  0  0  0  0
 29 20  1  0  0  0  0
 59 54  1  0  0  0  0
 29 23  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
  1 68  1  0  0  0  0
  3 69  1  1  0  0  0
  6 70  1  0  0  0  0
  8 71  1  0  0  0  0
  9 72  1  0  0  0  0
  9 73  1  0  0  0  0
 13 74  1  0  0  0  0
 13 75  1  0  0  0  0
 13 76  1  0  0  0  0
 14 77  1  0  0  0  0
 14 78  1  0  0  0  0
 17 79  1  0  0  0  0
 18 80  1  6  0  0  0
 19 81  1  0  0  0  0
 19 82  1  0  0  0  0
 21 83  1  0  0  0  0
 22 84  1  0  0  0  0
 24 85  1  0  0  0  0
 27 86  1  0  0  0  0
 28 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 92  1  0  0  0  0
 37 93  1  0  0  0  0
 38 94  1  6  0  0  0
 39 95  1  0  0  0  0
 40 96  1  0  0  0  0
 40 97  1  0  0  0  0
 43 98  1  0  0  0  0
 44 99  1  1  0  0  0
 45100  1  1  0  0  0
 46101  1  0  0  0  0
 47102  1  6  0  0  0
 48103  1  0  0  0  0
 49104  1  0  0  0  0
 49105  1  0  0  0  0
 50106  1  0  0  0  0
 51107  1  0  0  0  0
 52108  1  0  0  0  0
 53109  1  0  0  0  0
 55110  1  0  0  0  0
 56111  1  0  0  0  0
 57112  1  0  0  0  0
 58113  1  0  0  0  0
 59114  1  0  0  0  0
 60115  1  1  0  0  0
 61116  1  0  0  0  0
 64117  1  0  0  0  0
 65118  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0007615

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])=C([H])C(\[H])=C(/[H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@@]([H])(O[H])[C@@]1([H])N([H])C(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])N(C(=O)C([H])([H])[C@@]2(O[H])N([H])C(=O)[C@]([H])(OC([H])([H])[H])[C@]2([H])N([H])C(=O)[C@@]1([H])O[H])C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C(Cl)=C([H])C([H])=C12

> <INCHI_IDENTIFIER>
InChI=1S/C43H53ClN8O13/c1-52-22-33(57)48-29(15-24-19-45-28-16-25(44)13-14-27(24)28)40(61)47-21-32(56)46-20-26(53)17-31(55)49-35(36(59)30(54)12-8-4-7-11-23-9-5-3-6-10-23)37(60)41(62)50-39-38(65-2)42(63)51-43(39,64)18-34(52)58/h3-11,13-14,16,19,26,29-30,35-39,45,53-54,59-60,64H,12,15,17-18,20-22H2,1-2H3,(H,46,56)(H,47,61)(H,48,57)(H,49,55)(H,50,62)(H,51,63)/b8-4-,11-7+/t26-,29+,30-,35+,36+,37-,38+,39-,43-/m0/s1

> <INCHI_KEY>
KOTACARTLSNDDK-SJTJEGOMSA-N

> <FORMULA>
C43H53ClN8O13

> <MOLECULAR_WEIGHT>
925.39

> <EXACT_MASS>
924.3420615

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
94.57432335541546

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6S,7R,11S,18R,24aS)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S,6E)-1,2-dihydroxy-7-phenylhepta-4,6-dien-1-yl]-6,11,24a-trihydroxy-3-methoxy-22-methyl-hexacosahydropyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
-3.3471957370000007

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.385647945069376

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.01919712605494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4579273256494014

> <JCHEM_POLAR_SURFACE_AREA>
321.0799999999999

> <JCHEM_REFRACTIVITY>
232.15180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,3aS,6S,7R,11S,18R,24aS)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S,6E)-1,2-dihydroxy-7-phenylhepta-4,6-dien-1-yl]-6,11,24a-trihydroxy-3-methoxy-22-methyl-hexadecahydro-1H-pyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
    2.6126    0.6682   -3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.3079   -3.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.2389   -2.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5892    0.2162   -3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.7490   -4.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.4397   -3.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.5687   -1.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9365   -1.8488   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.4318   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.0522   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.3364   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    0.6589   -0.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    0.3823   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    1.6527    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    1.3900    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244    2.1364    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    0.4063    1.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -0.9759    1.8716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5431   -1.8213    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306   -1.4554    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2595   -1.9740   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1286   -1.3496   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7850   -0.4204   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796    0.4576   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    1.3341   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6037    2.4148   -0.5718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8378    1.2466    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8386    0.3611    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075   -0.4711    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -1.3848    3.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -2.3336    3.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.5589    3.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.0863    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.7023    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.9024    2.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.1629    2.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    1.5447    2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.1572    1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0066    3.5612    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.6265    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.4778    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.4525   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.4872    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -0.8877    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1504   -1.0537    1.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.0274    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.7957    0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3143   -0.3953    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -2.0257    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -1.5264   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -1.1027   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4505   -0.2983   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    0.0548   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358    0.8492   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794    1.2115   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601    1.9024   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7159    2.2178   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925    1.8665    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    1.1600    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -1.8814   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9670   -1.4384   -1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.2553   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -3.2182   -2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.8146   -1.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.5033   -1.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1839    1.3486   -4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.2393   -3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    1.2802   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.3037   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.7443   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.4541   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.5709   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.4490   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0968   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.6756   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    0.5252   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    2.5961   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.8575    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908    0.6785    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -1.2860    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502   -1.6346    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085   -2.8917    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -2.7780   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3036   -1.5245   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1624    0.5149   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2631    1.9006    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262    0.2828    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -0.3407    4.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.0113    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.3491    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.3558    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    1.8151    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    2.0677    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    2.0834    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.7076    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.4407    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.7645    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.6467   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.0796    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -1.9965    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    0.8225    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -0.0067    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    0.5789    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -2.8112   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -2.5178    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -1.7307   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -1.4032   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690    0.0146    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169   -0.2858   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3234    0.9547   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3763    2.2407   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    2.7647    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    2.0777    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640    0.8973    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -2.8201   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.1823   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.5736   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.0827   -0.6492 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 44 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65  3  1  0
 65  7  1  0
 29 20  1  0
 59 54  1  0
 29 23  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  3 69  1  1
  6 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 17 79  1  0
 18 80  1  6
 19 81  1  0
 19 82  1  0
 21 83  1  0
 22 84  1  0
 24 85  1  0
 27 86  1  0
 28 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  6
 39 95  1  0
 40 96  1  0
 40 97  1  0
 43 98  1  0
 44 99  1  1
 45100  1  1
 46101  1  0
 47102  1  6
 48103  1  0
 49104  1  0
 49105  1  0
 50106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
 55110  1  0
 56111  1  0
 57112  1  0
 58113  1  0
 59114  1  0
 60115  1  1
 61116  1  0
 64117  1  0
 65118  1  1
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       2.613   0.668  -3.453  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.643  -0.308  -3.256  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.466   0.239  -2.772  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.589   0.216  -3.852  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.351   0.749  -4.975  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.703  -0.440  -3.308  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.533  -0.569  -1.880  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.937  -1.849  -1.453  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.368   0.432  -1.202  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.751  -0.052  -1.088  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.905  -1.336  -1.142  0.00  0.00           O+0
HETATM   12  N   UNK     0      -4.952   0.659  -0.923  0.00  0.00           N+0
HETATM   13  C   UNK     0      -6.101   0.382  -1.820  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.203   1.653   0.099  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.430   1.390   0.883  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.424   2.136   0.625  0.00  0.00           O+0
HETATM   17  N   UNK     0      -6.623   0.406   1.891  0.00  0.00           N+0
HETATM   18  C   UNK     0      -6.253  -0.976   1.872  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.543  -1.821   1.817  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.331  -1.455   0.644  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.259  -1.974  -0.641  0.00  0.00           C+0
HETATM   22  N   UNK     0      -9.129  -1.350  -1.442  0.00  0.00           N+0
HETATM   23  C   UNK     0      -9.785  -0.420  -0.714  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.780   0.458  -1.046  0.00  0.00           C+0
HETATM   25  C   UNK     0     -11.351   1.334  -0.106  0.00  0.00           C+0
HETATM   26 Cl   UNK     0     -12.604   2.415  -0.572  0.00  0.00          Cl+0
HETATM   27  C   UNK     0     -10.838   1.247   1.175  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.839   0.361   1.504  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.307  -0.471   0.576  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.590  -1.385   3.148  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.885  -2.334   3.892  0.00  0.00           O+0
HETATM   32  N   UNK     0      -4.473  -0.559   3.591  0.00  0.00           N+0
HETATM   33  C   UNK     0      -3.538  -0.086   2.601  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.210  -0.702   2.665  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.041  -1.902   2.773  0.00  0.00           O+0
HETATM   36  N   UNK     0      -1.022   0.163   2.602  0.00  0.00           N+0
HETATM   37  C   UNK     0      -1.056   1.545   2.358  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.036   2.157   1.540  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.007   3.561   1.777  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.416   1.627   1.818  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.144   1.478   0.560  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.934   2.453  -0.277  0.00  0.00           O+0
HETATM   43  N   UNK     0       3.006   0.487   0.119  0.00  0.00           N+0
HETATM   44  C   UNK     0       2.903  -0.888   0.553  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.150  -1.054   1.494  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.924  -0.027   2.478  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.414  -0.796   0.812  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.314  -0.395   1.942  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.192  -2.026   0.296  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.357  -1.526  -0.384  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.350  -1.103  -0.969  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.450  -0.298  -0.475  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.397   0.055  -1.270  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.536   0.849  -0.894  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.479   1.212  -1.843  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.560   1.902  -1.361  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.716   2.218  -0.039  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.793   1.867   0.911  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.684   1.160   0.416  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.994  -1.881  -0.490  0.00  0.00           C+0
HETATM   61  O   UNK     0       3.967  -1.438  -1.458  0.00  0.00           O+0
HETATM   62  C   UNK     0       1.819  -2.255  -1.308  0.00  0.00           C+0
HETATM   63  O   UNK     0       2.120  -3.218  -2.142  0.00  0.00           O+0
HETATM   64  N   UNK     0       0.520  -1.815  -1.375  0.00  0.00           N+0
HETATM   65  C   UNK     0      -0.042  -0.503  -1.606  0.00  0.00           C+0
HETATM   66  H   UNK     0       2.184   1.349  -4.241  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.550   0.239  -3.858  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.842   1.280  -2.586  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.676   1.304  -2.553  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.515  -0.744  -3.844  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.032  -2.454  -2.197  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.021   0.571  -0.134  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.355   1.449  -1.708  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.124   1.097  -2.658  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.037  -0.676  -2.160  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.004   0.525  -1.213  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.380   2.596  -0.498  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.309   1.857   0.677  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.091   0.679   2.821  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.696  -1.286   0.985  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.150  -1.635   2.733  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.208  -2.892   1.781  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.613  -2.778  -1.017  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.304  -1.525  -2.468  0.00  0.00           H+0
HETATM   85  H   UNK     0     -11.162   0.515  -2.048  0.00  0.00           H+0
HETATM   86  H   UNK     0     -11.263   1.901   1.901  0.00  0.00           H+0
HETATM   87  H   UNK     0      -9.426   0.283   2.518  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.363  -0.341   4.583  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.494   1.011   2.624  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.014  -0.349   1.603  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.122  -0.356   2.740  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.036   1.815   1.870  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.132   2.068   3.365  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.258   2.083   0.466  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.558   3.708   2.575  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.952   2.441   2.426  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.413   0.765   2.490  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.819   0.647  -0.575  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.037  -1.080   1.224  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.113  -1.996   2.033  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.220   0.823   2.050  0.00  0.00           H+0
HETATM  102  H   UNK     0       5.531  -0.007   0.100  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.359   0.579   1.845  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.644  -2.811  -0.148  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.564  -2.518   1.297  0.00  0.00           H+0
HETATM  106  H   UNK     0       6.792  -1.731  -1.623  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.456  -1.403  -2.027  0.00  0.00           H+0
HETATM  108  H   UNK     0       9.469   0.015   0.562  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.317  -0.286  -2.305  0.00  0.00           H+0
HETATM  110  H   UNK     0      12.323   0.955  -2.847  0.00  0.00           H+0
HETATM  111  H   UNK     0      14.376   2.241  -2.027  0.00  0.00           H+0
HETATM  112  H   UNK     0      14.581   2.765   0.330  0.00  0.00           H+0
HETATM  113  H   UNK     0      12.858   2.078   1.969  0.00  0.00           H+0
HETATM  114  H   UNK     0      10.964   0.897   1.212  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.429  -2.820  -0.052  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.285  -2.182  -2.014  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.247  -2.574  -1.232  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.013   0.083  -0.649  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   65   69                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   70                                                  
CONECT    7    6    8    9   65                                             
CONECT    8    7   71                                                       
CONECT    9    7   10   72   73                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12   74   75   76                                             
CONECT   14   12   15   77   78                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   79                                                  
CONECT   18   17   19   30   80                                             
CONECT   19   18   20   81   82                                             
CONECT   20   19   21   29                                                  
CONECT   21   20   22   83                                                  
CONECT   22   21   23   84                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   85                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   86                                                  
CONECT   28   27   29   87                                                  
CONECT   29   28   20   23                                                  
CONECT   30   18   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   88                                                  
CONECT   33   32   34   89   90                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   91                                                  
CONECT   37   36   38   92   93                                             
CONECT   38   37   39   40   94                                             
CONECT   39   38   95                                                       
CONECT   40   38   41   96   97                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   98                                                  
CONECT   44   43   45   60   99                                             
CONECT   45   44   46   47  100                                             
CONECT   46   45  101                                                       
CONECT   47   45   48   49  102                                             
CONECT   48   47  103                                                       
CONECT   49   47   50  104  105                                             
CONECT   50   49   51  106                                                  
CONECT   51   50   52  107                                                  
CONECT   52   51   53  108                                                  
CONECT   53   52   54  109                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56  110                                                  
CONECT   56   55   57  111                                                  
CONECT   57   56   58  112                                                  
CONECT   58   57   59  113                                                  
CONECT   59   58   54  114                                                  
CONECT   60   44   61   62  115                                             
CONECT   61   60  116                                                       
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65  117                                                  
CONECT   65   64    3    7  118                                             
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    3                                                            
CONECT   70    6                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   14                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   24                                                            
CONECT   86   27                                                            
CONECT   87   28                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   43                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   50                                                            
CONECT  107   51                                                            
CONECT  108   52                                                            
CONECT  109   53                                                            
CONECT  110   55                                                            
CONECT  111   56                                                            
CONECT  112   57                                                            
CONECT  113   58                                                            
CONECT  114   59                                                            
CONECT  115   60                                                            
CONECT  116   61                                                            
CONECT  117   64                                                            
CONECT  118   65                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  244    0
END

RDKit          3D

118122  0  0  0  0  0  0  0  0999 V2000
    2.6126    0.6682   -3.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434   -0.3079   -3.2565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    0.2389   -2.7717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5892    0.2162   -3.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507    0.7490   -4.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034   -0.4397   -3.3076 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326   -0.5687   -1.8800 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9365   -1.8488   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680    0.4318   -1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.0522   -1.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.3364   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515    0.6589   -0.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1015    0.3823   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    1.6527    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4299    1.3900    0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4244    2.1364    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6226    0.4063    1.8909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -0.9759    1.8716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5431   -1.8213    1.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3306   -1.4554    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2595   -1.9740   -0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1286   -1.3496   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7850   -0.4204   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7796    0.4576   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3510    1.3341   -0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6037    2.4148   -0.5718 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -10.8378    1.2466    1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8386    0.3611    1.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3075   -0.4711    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5897   -1.3848    3.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8848   -2.3336    3.8916 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -0.5589    3.5908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -0.0863    2.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.7023    2.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0412   -1.9024    2.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216    0.1629    2.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0563    1.5447    2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0363    2.1572    1.5404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0066    3.5612    1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.6265    1.8178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.4778    0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    2.4525   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057    0.4872    0.1193 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -0.8877    0.5530 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1504   -1.0537    1.4942 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9244   -0.0274    2.4776 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.7957    0.8119 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3143   -0.3953    1.9421 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920   -2.0257    0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3573   -1.5264   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3499   -1.1027   -0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4505   -0.2983   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    0.0548   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5358    0.8492   -0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4794    1.2115   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5601    1.9024   -1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7159    2.2178   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925    1.8665    0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    1.1600    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -1.8814   -0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9670   -1.4384   -1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -2.2553   -1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1198   -3.2182   -2.1416 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.8146   -1.3750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.5033   -1.6056 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1839    1.3486   -4.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.2393   -3.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8419    1.2802   -2.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    1.3037   -2.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.7443   -3.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324   -2.4541   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    0.5709   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552    1.4490   -1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1239    1.0968   -2.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0369   -0.6756   -2.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0039    0.5252   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3796    2.5961   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3093    1.8575    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0908    0.6785    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6963   -1.2860    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1502   -1.6346    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2085   -2.8917    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6131   -2.7780   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3036   -1.5245   -2.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1624    0.5149   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2631    1.9006    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4262    0.2828    2.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3634   -0.3407    4.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935    1.0113    2.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0137   -0.3491    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.3558    2.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0362    1.8151    1.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    2.0677    3.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    2.0834    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    3.7076    2.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9522    2.4407    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    0.7645    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    0.6467   -0.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0374   -1.0796    1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -1.9965    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2199    0.8225    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -0.0067    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3593    0.5789    1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6445   -2.8112   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639   -2.5178    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7918   -1.7307   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564   -1.4032   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4690    0.0146    0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3169   -0.2858   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3234    0.9547   -2.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3763    2.2407   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    2.7647    0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8584    2.0777    1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640    0.8973    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -2.8201   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848   -2.1823   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.5736   -1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    0.0827   -0.6492 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 18 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 44 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  2  0
 62 64  1  0
 64 65  1  0
 65  3  1  0
 65  7  1  0
 29 20  1  0
 59 54  1  0
 29 23  1  0
  1 66  1  0
  1 67  1  0
  1 68  1  0
  3 69  1  1
  6 70  1  0
  8 71  1  0
  9 72  1  0
  9 73  1  0
 13 74  1  0
 13 75  1  0
 13 76  1  0
 14 77  1  0
 14 78  1  0
 17 79  1  0
 18 80  1  6
 19 81  1  0
 19 82  1  0
 21 83  1  0
 22 84  1  0
 24 85  1  0
 27 86  1  0
 28 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 38 94  1  6
 39 95  1  0
 40 96  1  0
 40 97  1  0
 43 98  1  0
 44 99  1  1
 45100  1  1
 46101  1  0
 47102  1  6
 48103  1  0
 49104  1  0
 49105  1  0
 50106  1  0
 51107  1  0
 52108  1  0
 53109  1  0
 55110  1  0
 56111  1  0
 57112  1  0
 58113  1  0
 59114  1  0
 60115  1  1
 61116  1  0
 64117  1  0
 65118  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₅₃ClN₈O₁₃

Average Mass

925.3900 Da

Monoisotopic Mass

924.34206 Da

IUPAC Name

(3R,3aS,6S,7R,11S,18R,24aS)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S,6E)-1,2-dihydroxy-7-phenylhepta-4,6-dien-1-yl]-6,11,24a-trihydroxy-3-methoxy-22-methyl-hexacosahydropyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

Traditional Name

(3R,3aS,6S,7R,11S,18R,24aS)-18-[(6-chloro-1H-indol-3-yl)methyl]-7-[(1S,2S,6E)-1,2-dihydroxy-7-phenylhepta-4,6-dien-1-yl]-6,11,24a-trihydroxy-3-methoxy-22-methyl-hexadecahydro-1H-pyrrolo[2,3-m]1,4,7,10,15,19-hexaazacyclotricosane-2,5,9,14,17,20,23-heptone

CAS Registry Number

Not Available

SMILES

CO[C@@H]1[C@@H]2NC(=O)[C@@H](O)[C@H](NC(=O)C[C@H](O)CNC(=O)CNC(=O)[C@@H](CC3=CNC4=C3C=CC(Cl)=C4)NC(=O)CN(C)C(=O)C[C@@]2(O)NC1=O)[C@H](O)[C@@H](O)C\C=C\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C43H53ClN8O13/c1-52-22-33(57)48-29(15-24-19-45-28-16-25(44)13-14-27(24)28)40(61)47-21-32(56)46-20-26(53)17-31(55)49-35(36(59)30(54)12-8-4-7-11-23-9-5-3-6-10-23)37(60)41(62)50-39-38(65-2)42(63)51-43(39,64)18-34(52)58/h3-11,13-14,16,19,26,29-30,35-39,45,53-54,59-60,64H,12,15,17-18,20-22H2,1-2H3,(H,46,56)(H,47,61)(H,48,57)(H,49,55)(H,50,62)(H,51,63)/b8-4+,11-7+/t26-,29+,30-,35+,36+,37-,38+,39-,43-/m0/s1

InChI Key

KOTACARTLSNDDK-SJTJEGOMSA-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
Chondromyces pediculatus	NPAtlas	18305355

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Styrene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyrrolidone
2-pyrrolidone
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Lactam
Alkanolamine
Azacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Organic nitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.68	ALOGPS
logP	-3.3	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.02	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	321.08 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	232.15 m³·mol⁻¹	ChemAxon
Polarizability	94.57 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA016223

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285005

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24761013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kunze B, Bohlendorf B, Reichenbach H, Hofle G: Pedein A and B: production, isolation, structure elucidation and biological properties of new antifungal cyclopeptides from Chondromyces pediculatus (Myxobacteria). J Antibiot (Tokyo). 2008 Jan;61(1):18-26. doi: 10.1038/ja.2008.104. [PubMed:18305355 ]

Showing NP-Card for Pedein A (NP0007615)

MOL for NP0007615 (Pedein A)

3D MOL for NP0007615 (Pedein A)

3D SDF for NP0007615 (Pedein A)

3D-SDF for NP0007615 (Pedein A)

PDB for NP0007615 (Pedein A)

3D PDB for NP0007615 (Pedein A)

SMILES for NP0007615 (Pedein A)

INCHI for NP0007615 (Pedein A)

Structure for NP0007615 (Pedein A)

3D Structure for NP0007615 (Pedein A)