NP-MRD: Showing NP-Card for Rhabdopeptide 3 (NP0012107)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:35:30 UTC

Updated at

2021-07-15 17:10:51 UTC

NP-MRD ID

NP0012107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhabdopeptide 3

Provided By

NPAtlas

Description

Rhabdopeptide 3 is found in Xenorhabdus nematophila. Based on a literature review very few articles have been published on (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-N,4-dimethyl-2-(methylamino)pentanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methyl-N-(2-phenylethyl)butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121583D          

118118  0  0  0  0            999 V2000
   -6.1478    2.1567   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.5155   -2.7180 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2087    0.9345   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2378   -0.1732   -1.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8499   -1.2621   -2.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5774   -1.9724   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040   -0.8929   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642    1.9193   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    2.8017   -0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.9774    0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    3.0383    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.1248    1.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201    1.9508    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    3.1875    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    1.4318    2.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.4421    2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.0677    2.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1537    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -1.0977    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5508   -0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.6059   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.2295   -1.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1549    0.5422   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.8206    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -0.0754   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.8058    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -1.4390   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8720   -1.5918   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -2.6691   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.5008   -1.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.5546   -2.8931 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7135   -0.8739   -2.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2410    0.1227   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    0.0180   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9649    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    2.0854    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    2.2326   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    1.2727   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.1909    1.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3886   -3.6199    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6975    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.9297   -1.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130   -1.2340   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.1741   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.6364    3.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0636   -0.0359    4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -2.0946    3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    0.3396    2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3838    1.1191    3.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -0.5505    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323    1.9277   -4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    3.2799   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    1.9563   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.9973   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4314   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6366   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.2794   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -2.0526   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.4683   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.1328   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.9801   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -1.8637   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -0.2937   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -0.4921   -4.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    3.9504    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    2.7473    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    3.2939    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.4066    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    3.3870    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.2135    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.6656    3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.4949    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.8725   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    1.2871   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.5509   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.1195   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    1.0959    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    1.7900    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    0.4190    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.9833   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    0.3997   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.2452   -3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.4557   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -0.9469   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   -1.8557   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -0.8481    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    0.8310    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209    2.8238    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    3.1337   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    1.4228   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.3401    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -3.9235   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -3.7401    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -4.3328    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -0.8509    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -2.5416    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -1.5519    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -0.5863   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.2920   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.0770   -3.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5128   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.0132   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.7929   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.7873   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -0.5401    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    0.7047    4.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    0.2412    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.8926    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.3790    3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.4057    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.6728    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.3934    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    1.8371    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    0.3499    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    1.4752    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    0.0419    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.0207    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -1.2848    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 38 33  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  1  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  6  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  7 64  1  0  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  6  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  6  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 76  1  6  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  6  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  1  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  6  0  0  0
 43 99  1  0  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 45105  1  1  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
 46108  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 48112  1  1  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 49115  1  0  0  0  0
 50116  1  0  0  0  0
 50117  1  0  0  0  0
 50118  1  0  0  0  0
M  END

     RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
   -6.1478    2.1567   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.5155   -2.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.9345   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2378   -0.1732   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499   -1.2621   -2.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5774   -1.9724   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040   -0.8929   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642    1.9193   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    2.8017   -0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.9774    0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    3.0383    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.1248    1.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201    1.9508    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    3.1875    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    1.4318    2.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.4421    2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.0677    2.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1537    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -1.0977    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5508   -0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.6059   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.2295   -1.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1549    0.5422   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.8206    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -0.0754   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.8058    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -1.4390   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8720   -1.5918   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -2.6691   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.5008   -1.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.5546   -2.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -0.8739   -2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410    0.1227   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    0.0180   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9649    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    2.0854    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    2.2326   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    1.2727   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.1909    1.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3886   -3.6199    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6975    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.9297   -1.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130   -1.2340   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.1741   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.6364    3.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0636   -0.0359    4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -2.0946    3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    0.3396    2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3838    1.1191    3.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -0.5505    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323    1.9277   -4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    3.2799   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    1.9563   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.9973   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4314   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6366   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.2794   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -2.0526   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.4683   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.1328   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.9801   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -1.8637   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -0.2937   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -0.4921   -4.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    3.9504    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    2.7473    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    3.2939    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.4066    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    3.3870    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.2135    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.6656    3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.4949    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.8725   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    1.2871   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.5509   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.1195   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    1.0959    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    1.7900    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    0.4190    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.9833   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    0.3997   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.2452   -3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.4557   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -0.9469   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   -1.8557   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -0.8481    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    0.8310    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209    2.8238    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    3.1337   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    1.4228   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.3401    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -3.9235   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -3.7401    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -4.3328    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -0.8509    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -2.5416    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -1.5519    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -0.5863   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.2920   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.0770   -3.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5128   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.0132   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.7929   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.7873   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -0.5401    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    0.7047    4.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    0.2412    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.8926    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.3790    3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.4057    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.6728    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.3934    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    1.8371    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    0.3499    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    1.4752    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    0.0419    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.0207    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -1.2848    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 27 39  1  0
 39 40  1  0
 39 41  1  0
 22 42  1  0
 42 43  1  0
 42 44  1  0
 17 45  1  0
 45 46  1  0
 45 47  1  0
 12 48  1  0
 48 49  1  0
 48 50  1  0
 38 33  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  1
  4 56  1  0
  4 57  1  0
  5 58  1  6
  6 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  6
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  6
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  6
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  1
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
 48112  1  1
 49113  1  0
 49114  1  0
 49115  1  0
 50116  1  0
 50117  1  0
 50118  1  0
M  END


  Mrv1652307012121583D          

118118  0  0  0  0            999 V2000
   -6.1478    2.1567   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.5155   -2.7180 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2087    0.9345   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2378   -0.1732   -1.5701 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8499   -1.2621   -2.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5774   -1.9724   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040   -0.8929   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642    1.9193   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    2.8017   -0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.9774    0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    3.0383    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.1248    1.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201    1.9508    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    3.1875    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    1.4318    2.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.4421    2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.0677    2.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1537    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -1.0977    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5508   -0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.6059   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.2295   -1.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1549    0.5422   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.8206    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -0.0754   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.8058    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -1.4390   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8720   -1.5918   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -2.6691   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.5008   -1.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.5546   -2.8931 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7135   -0.8739   -2.4119 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2410    0.1227   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    0.0180   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9649    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    2.0854    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    2.2326   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    1.2727   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.1909    1.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3886   -3.6199    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6975    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.9297   -1.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130   -1.2340   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.1741   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.6364    3.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0636   -0.0359    4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -2.0946    3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    0.3396    2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3838    1.1191    3.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -0.5505    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323    1.9277   -4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    3.2799   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    1.9563   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.9973   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4314   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6366   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.2794   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -2.0526   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.4683   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.1328   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.9801   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -1.8637   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -0.2937   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -0.4921   -4.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    3.9504    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    2.7473    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    3.2939    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.4066    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    3.3870    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.2135    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.6656    3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.4949    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.8725   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    1.2871   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.5509   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.1195   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    1.0959    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    1.7900    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    0.4190    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.9833   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    0.3997   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.2452   -3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.4557   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -0.9469   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   -1.8557   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -0.8481    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    0.8310    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209    2.8238    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    3.1337   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    1.4228   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.3401    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -3.9235   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -3.7401    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -4.3328    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -0.8509    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -2.5416    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -1.5519    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -0.5863   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.2920   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.0770   -3.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5128   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.0132   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.7929   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.7873   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -0.5401    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    0.7047    4.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    0.2412    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.8926    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.3790    3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.4057    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.6728    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.3934    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    1.8371    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    0.3499    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    1.4752    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    0.0419    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.0207    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -1.2848    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 27 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 17 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 12 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 38 33  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  1  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  6  0  0  0
  6 59  1  0  0  0  0
  6 60  1  0  0  0  0
  6 61  1  0  0  0  0
  7 62  1  0  0  0  0
  7 63  1  0  0  0  0
  7 64  1  0  0  0  0
 11 65  1  0  0  0  0
 11 66  1  0  0  0  0
 11 67  1  0  0  0  0
 12 68  1  6  0  0  0
 16 69  1  0  0  0  0
 16 70  1  0  0  0  0
 16 71  1  0  0  0  0
 17 72  1  6  0  0  0
 21 73  1  0  0  0  0
 21 74  1  0  0  0  0
 21 75  1  0  0  0  0
 22 76  1  6  0  0  0
 26 77  1  0  0  0  0
 26 78  1  0  0  0  0
 26 79  1  0  0  0  0
 27 80  1  6  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 31 83  1  0  0  0  0
 32 84  1  0  0  0  0
 32 85  1  0  0  0  0
 34 86  1  0  0  0  0
 35 87  1  0  0  0  0
 36 88  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 39 91  1  1  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 42 98  1  6  0  0  0
 43 99  1  0  0  0  0
 43100  1  0  0  0  0
 43101  1  0  0  0  0
 44102  1  0  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 45105  1  1  0  0  0
 46106  1  0  0  0  0
 46107  1  0  0  0  0
 46108  1  0  0  0  0
 47109  1  0  0  0  0
 47110  1  0  0  0  0
 47111  1  0  0  0  0
 48112  1  1  0  0  0
 49113  1  0  0  0  0
 49114  1  0  0  0  0
 49115  1  0  0  0  0
 50116  1  0  0  0  0
 50117  1  0  0  0  0
 50118  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012107

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H68N6O5/c1-24(2)23-30(40-11)36(47)43(13)32(26(5)6)38(49)45(15)34(28(9)10)39(50)44(14)33(27(7)8)37(48)42(12)31(25(3)4)35(46)41-22-21-29-19-17-16-18-20-29/h16-20,24-28,30-34,40H,21-23H2,1-15H3,(H,41,46)/t30-,31-,32-,33-,34-/m1/s1

> <INCHI_KEY>
YLALJSZFQDXHJJ-SLXQPGMDSA-N

> <FORMULA>
C39H68N6O5

> <MOLECULAR_WEIGHT>
701.01

> <EXACT_MASS>
700.525119314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
79.93371248969052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N,4-dimethyl-N-[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-[methyl(2-methyl-1-{methyl[(1R)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]carbamoyl}propyl)carbamoyl]propyl]carbamoyl}propyl]-2-(methylamino)pentanamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.836456168333336

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.67539348389183

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.459806609839763

> <JCHEM_PKA_STRONGEST_BASIC>
8.824875191737746

> <JCHEM_POLAR_SURFACE_AREA>
122.37

> <JCHEM_REFRACTIVITY>
199.79080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N,4-dimethyl-N-[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-[methyl(2-methyl-1-{methyl[(1R)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]carbamoyl}propyl)carbamoyl]propyl]carbamoyl}propyl]-2-(methylamino)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
   -6.1478    2.1567   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.5155   -2.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.9345   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2378   -0.1732   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499   -1.2621   -2.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5774   -1.9724   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040   -0.8929   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642    1.9193   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    2.8017   -0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.9774    0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    3.0383    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.1248    1.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201    1.9508    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    3.1875    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    1.4318    2.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.4421    2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.0677    2.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1537    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -1.0977    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5508   -0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.6059   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.2295   -1.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1549    0.5422   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.8206    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -0.0754   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.8058    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -1.4390   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8720   -1.5918   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -2.6691   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.5008   -1.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.5546   -2.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -0.8739   -2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410    0.1227   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    0.0180   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9649    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    2.0854    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    2.2326   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    1.2727   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.1909    1.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3886   -3.6199    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6975    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.9297   -1.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130   -1.2340   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.1741   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.6364    3.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0636   -0.0359    4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -2.0946    3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    0.3396    2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3838    1.1191    3.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -0.5505    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323    1.9277   -4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    3.2799   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    1.9563   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.9973   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4314   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6366   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.2794   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -2.0526   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.4683   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.1328   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.9801   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -1.8637   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -0.2937   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -0.4921   -4.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    3.9504    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    2.7473    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    3.2939    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.4066    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    3.3870    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.2135    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.6656    3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.4949    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.8725   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    1.2871   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.5509   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.1195   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    1.0959    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    1.7900    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    0.4190    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.9833   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    0.3997   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.2452   -3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.4557   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -0.9469   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   -1.8557   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -0.8481    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    0.8310    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209    2.8238    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    3.1337   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    1.4228   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.3401    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -3.9235   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -3.7401    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -4.3328    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -0.8509    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -2.5416    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -1.5519    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -0.5863   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.2920   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.0770   -3.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5128   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.0132   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.7929   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.7873   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -0.5401    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    0.7047    4.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    0.2412    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.8926    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.3790    3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.4057    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.6728    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.3934    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    1.8371    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    0.3499    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    1.4752    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    0.0419    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.0207    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -1.2848    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 27 39  1  0
 39 40  1  0
 39 41  1  0
 22 42  1  0
 42 43  1  0
 42 44  1  0
 17 45  1  0
 45 46  1  0
 45 47  1  0
 12 48  1  0
 48 49  1  0
 48 50  1  0
 38 33  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  1
  4 56  1  0
  4 57  1  0
  5 58  1  6
  6 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  6
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  6
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  6
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  1
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
 48112  1  1
 49113  1  0
 49114  1  0
 49115  1  0
 50116  1  0
 50117  1  0
 50118  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.148   2.157  -3.309  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.036   1.516  -2.718  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.209   0.935  -1.416  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.238  -0.173  -1.570  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.850  -1.262  -2.507  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.577  -1.972  -2.077  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.804  -0.893  -3.952  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.664   1.919  -0.428  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.491   2.802  -0.860  0.00  0.00           O+0
HETATM   10  N   UNK     0      -5.268   1.977   0.958  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.914   3.038   1.724  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.302   1.125   1.564  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.120   1.951   1.989  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.296   3.188   2.117  0.00  0.00           O+0
HETATM   15  N   UNK     0      -1.830   1.432   2.252  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.856   2.442   2.731  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.416   0.068   2.074  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.364  -0.154   1.050  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.485  -1.098   1.267  0.00  0.00           O+0
HETATM   20  N   UNK     0      -0.172   0.551  -0.153  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.061   1.606  -0.555  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.944   0.230  -1.081  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.155   0.542  -0.382  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.123   1.821   0.026  0.00  0.00           O+0
HETATM   25  N   UNK     0       3.329  -0.075  -0.004  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.332   0.806   0.670  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.765  -1.439  -0.107  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.872  -1.592  -1.095  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.492  -2.669  -1.274  0.00  0.00           O+0
HETATM   30  N   UNK     0       5.303  -0.501  -1.920  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.341  -0.555  -2.893  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.713  -0.874  -2.412  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.241   0.123  -1.444  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.130   0.018  -0.076  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.613   0.965   0.806  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.246   2.085   0.314  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.382   2.233  -1.057  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.890   1.273  -1.905  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.942  -2.191   1.159  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.389  -3.620   0.778  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.891  -1.698   2.172  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.690  -0.930  -1.916  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.813  -1.234  -2.920  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.097  -2.174  -1.359  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.060  -0.636   3.368  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.064  -0.036   4.134  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.857  -2.095   3.100  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.855   0.340   2.700  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.384   1.119   3.871  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.029  -0.551   2.248  0.00  0.00           C+0
HETATM   51  H   UNK     0      -6.232   1.928  -4.418  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.011   3.280  -3.219  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.136   1.956  -2.898  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.144   1.997  -2.858  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.287   0.431  -1.079  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.431  -0.637  -0.576  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.221   0.279  -1.855  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.657  -2.053  -2.414  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.670  -1.468  -2.433  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.605  -2.133  -0.973  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.607  -2.980  -2.552  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.690  -1.864  -4.523  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.933  -0.294  -4.259  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.781  -0.492  -4.276  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.024   3.950   1.044  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.987   2.747   1.890  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.475   3.294   2.665  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.902   0.407   0.821  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.131   3.387   2.175  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.167   2.213   2.479  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.961   2.666   3.786  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.305  -0.495   1.681  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.881   1.873  -1.658  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.124   1.287  -0.569  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.975   2.551  -0.045  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.832   1.119  -1.863  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.986   1.096   1.677  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.353   1.790   0.106  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.342   0.419   0.588  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.899  -1.983  -0.600  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.790   0.400  -1.773  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.089  -1.245  -3.747  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.395   0.456  -3.397  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.436  -0.947  -3.257  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.771  -1.856  -1.884  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.646  -0.848   0.347  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.498   0.831   1.891  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.621   2.824   1.024  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.889   3.134  -1.404  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.013   1.423  -2.979  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.943  -2.340   1.631  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.886  -3.924  -0.160  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.467  -3.740   0.780  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.981  -4.333   1.556  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.600  -0.851   2.788  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.071  -2.542   2.929  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.911  -1.552   1.747  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.152  -0.586  -2.659  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.114  -2.292  -2.805  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.525  -1.077  -3.959  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.644  -0.513  -2.668  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.875  -2.013  -0.853  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.208  -2.793  -2.290  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.731  -2.787  -0.730  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.970  -0.540   4.033  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.237   0.705   4.871  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.949   0.241   3.509  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.480  -0.893   4.761  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.229  -2.379   3.199  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.242  -2.406   2.129  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.347  -2.673   3.932  0.00  0.00           H+0
HETATM  112  H   UNK     0      -4.130  -0.393   3.124  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.643   1.837   4.272  0.00  0.00           H+0
HETATM  114  H   UNK     0      -5.451   0.350   4.725  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.408   1.475   3.781  0.00  0.00           H+0
HETATM  116  H   UNK     0      -6.789   0.042   1.718  0.00  0.00           H+0
HETATM  117  H   UNK     0      -6.494  -1.021   3.142  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.586  -1.285   1.562  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54                                                  
CONECT    3    2    4    8   55                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4    6    7   58                                             
CONECT    6    5   59   60   61                                             
CONECT    7    5   62   63   64                                             
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   65   66   67                                             
CONECT   12   10   13   48   68                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   69   70   71                                             
CONECT   17   15   18   45   72                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   73   74   75                                             
CONECT   22   20   23   42   76                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   77   78   79                                             
CONECT   27   25   28   39   80                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   81                                                  
CONECT   31   30   32   82   83                                             
CONECT   32   31   33   84   85                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35   86                                                  
CONECT   35   34   36   87                                                  
CONECT   36   35   37   88                                                  
CONECT   37   36   38   89                                                  
CONECT   38   37   33   90                                                  
CONECT   39   27   40   41   91                                             
CONECT   40   39   92   93   94                                             
CONECT   41   39   95   96   97                                             
CONECT   42   22   43   44   98                                             
CONECT   43   42   99  100  101                                             
CONECT   44   42  102  103  104                                             
CONECT   45   17   46   47  105                                             
CONECT   46   45  106  107  108                                             
CONECT   47   45  109  110  111                                             
CONECT   48   12   49   50  112                                             
CONECT   49   48  113  114  115                                             
CONECT   50   48  116  117  118                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   16                                                            
CONECT   70   16                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   49                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
MASTER        0    0    0    0    0    0    0    0  118    0  236    0
END

RDKit          3D

118118  0  0  0  0  0  0  0  0999 V2000
   -6.1478    2.1567   -3.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0359    1.5155   -2.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2087    0.9345   -1.4160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2378   -0.1732   -1.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8499   -1.2621   -2.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5774   -1.9724   -2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8040   -0.8929   -3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642    1.9193   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4911    2.8017   -0.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2676    1.9774    0.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140    3.0383    1.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    1.1248    1.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1201    1.9508    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    3.1875    2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    1.4318    2.2517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.4421    2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.0677    2.0743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3642   -0.1537    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4851   -1.0977    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719    0.5508   -0.1533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0607    1.6059   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438    0.2295   -1.0815 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1549    0.5422   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234    1.8206    0.0263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -0.0754   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3321    0.8058    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -1.4390   -0.1073 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8720   -1.5918   -1.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922   -2.6691   -1.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031   -0.5008   -1.9198 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3414   -0.5546   -2.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7135   -0.8739   -2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410    0.1227   -1.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    0.0180   -0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9649    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2461    2.0854    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    2.2326   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8895    1.2727   -1.9053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422   -2.1909    1.1585 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3886   -3.6199    0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908   -1.6975    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.9297   -1.9161 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130   -1.2340   -2.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.1741   -1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597   -0.6364    3.3680 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0636   -0.0359    4.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8569   -2.0946    3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546    0.3396    2.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3838    1.1191    3.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0285   -0.5505    2.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323    1.9277   -4.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112    3.2799   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1361    1.9563   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437    1.9973   -2.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2870    0.4314   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4309   -0.6366   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2207    0.2794   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6571   -2.0526   -2.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6698   -1.4683   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6053   -2.1328   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.9801   -2.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6897   -1.8637   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -0.2937   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813   -0.4921   -4.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    3.9504    1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9865    2.7473    1.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4746    3.2939    2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.4066    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1305    3.3870    2.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    2.2135    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    2.6656    3.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -0.4949    1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811    1.8725   -1.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    1.2871   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    2.5509   -0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.1195   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856    1.0959    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    1.7900    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3421    0.4190    0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.9833   -0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7903    0.3997   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.2452   -3.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949    0.4557   -3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4359   -0.9469   -3.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   -1.8557   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6464   -0.8481    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980    0.8310    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6209    2.8238    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8888    3.1337   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0128    1.4228   -2.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -2.3401    1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -3.9235   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674   -3.7401    0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -4.3328    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5999   -0.8509    2.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -2.5416    2.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -1.5519    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1523   -0.5863   -2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142   -2.2920   -2.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.0770   -3.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439   -0.5128   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.0132   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082   -2.7929   -2.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.7873   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -0.5401    4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2374    0.7047    4.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    0.2412    3.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -0.8926    4.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -2.3790    3.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2423   -2.4057    2.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.6728    3.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.3934    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6426    1.8371    4.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509    0.3499    4.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4076    1.4752    3.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885    0.0419    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4943   -1.0207    3.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5856   -1.2848    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  3  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 27 39  1  0
 39 40  1  0
 39 41  1  0
 22 42  1  0
 42 43  1  0
 42 44  1  0
 17 45  1  0
 45 46  1  0
 45 47  1  0
 12 48  1  0
 48 49  1  0
 48 50  1  0
 38 33  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  3 55  1  1
  4 56  1  0
  4 57  1  0
  5 58  1  6
  6 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  7 64  1  0
 11 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  6
 16 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  6
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  6
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 30 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 32 85  1  0
 34 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 38 90  1  0
 39 91  1  1
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  6
 43 99  1  0
 43100  1  0
 43101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  1
 46106  1  0
 46107  1  0
 46108  1  0
 47109  1  0
 47110  1  0
 47111  1  0
 48112  1  1
 49113  1  0
 49114  1  0
 49115  1  0
 50116  1  0
 50117  1  0
 50118  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-N,4-Dimethyl-2-(methylamino)pentanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-N,3-dimethylbutanamido]-3-methyl-N-(2-phenylethyl)butanimidate	Generator

Chemical Formula

C₃₉H₆₈N₆O₅

Average Mass

701.0100 Da

Monoisotopic Mass

700.52512 Da

IUPAC Name

(2R)-N,4-dimethyl-N-[(1R)-2-methyl-1-{methyl[(1R)-2-methyl-1-[methyl(2-methyl-1-{methyl[(1R)-2-methyl-1-[(2-phenylethyl)carbamoyl]propyl]carbamoyl}propyl)carbamoyl]propyl]carbamoyl}propyl]-2-(methylamino)pentanamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CN[C@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)NCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C39H68N6O5/c1-24(2)23-30(40-11)36(47)43(13)32(26(5)6)38(49)45(15)34(28(9)10)39(50)44(14)33(27(7)8)37(48)42(12)31(25(3)4)35(46)41-22-21-29-19-17-16-18-20-29/h16-20,24-28,30-34,40H,21-23H2,1-15H3,(H,41,46)/t30-,31-,32-,33-,34-/m1/s1

InChI Key

YLALJSZFQDXHJJ-SLXQPGMDSA-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
Xenorhabdus nematophila	NPAtlas	24038745

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.34	ALOGPS
logP	4.84	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	15.46	ChemAxon
pKa (Strongest Basic)	8.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.37 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	199.79 m³·mol⁻¹	ChemAxon
Polarizability	79.93 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020248

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588759

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhabdopeptide 3 (NP0012107)

MOL for NP0012107 (Rhabdopeptide 3)

3D MOL for NP0012107 (Rhabdopeptide 3)

3D SDF for NP0012107 (Rhabdopeptide 3)

3D-SDF for NP0012107 (Rhabdopeptide 3)

PDB for NP0012107 (Rhabdopeptide 3)

3D PDB for NP0012107 (Rhabdopeptide 3)

SMILES for NP0012107 (Rhabdopeptide 3)

INCHI for NP0012107 (Rhabdopeptide 3)

Structure for NP0012107 (Rhabdopeptide 3)

3D Structure for NP0012107 (Rhabdopeptide 3)