NP-MRD: Showing NP-Card for Grisorixin G1 (NP0021923)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 07:10:11 UTC

Updated at

2021-07-15 17:37:40 UTC

NP-MRD ID

NP0021923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Grisorixin G1

Provided By

NPAtlas

Description

Grisorixin G1 is found in Streptomyces rimosus. Based on a literature review very few articles have been published on Grisorixin G1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108023D          

119124  0  0  0  0            999 V2000
   -3.1256   -3.5259    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -2.6185    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.4081    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4221   -1.1561   -0.9656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8373    0.2224   -1.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1606    0.7310   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3986    0.1455   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5857   -1.2840   -1.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0341   -1.7257   -0.9667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8581   -0.7693   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0844   -0.4408   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    0.3976    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5639    1.4636    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7979    2.1454    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8776    0.9897    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    1.4988    3.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7807   -0.0385    2.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    0.9218   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    1.1735   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.7715    0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8404    0.3100   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.3934   -1.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5565    2.1621   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.9187   -1.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2963    2.0703   -1.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6262    1.4259   -1.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2057    0.0248   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2584   -0.8653   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.4408    0.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4342   -0.6913   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -1.6706    0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4406   -1.3740    0.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1159   -1.3121   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -0.1338   -0.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2521   -0.0906   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -0.0819   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    1.1229   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0964    2.2077   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896    1.1084    1.3158 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6923   -0.2640    1.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0217   -0.5130    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9489    0.3171    2.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -1.6667    3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.9861    1.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7439   -1.5374    1.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1088   -2.7300    0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8645   -3.4179   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.2447   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    2.3398    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4496    2.0070    0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4322    3.1474    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.2574    1.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9776   -0.8478    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -4.4531    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -3.1839    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -3.8308    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.4663    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -1.9261   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.2676   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3124   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.8833    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    1.8270   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.2335   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -1.6176   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.8952   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -2.7419   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4304   -1.8818   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1746   -1.3370    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335   -0.5868   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0107    0.5447   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1950   -1.1662   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1017   -0.0105    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    2.3004    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7116    1.5541    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9734    3.0121    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6343    2.6609   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7349    0.0195    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.9608   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    2.6657   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    1.4364   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.3146   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.4376   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.8857   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.9073   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.3372   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.2724   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.6778   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -1.3518   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    0.4673    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -2.5986   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213   -2.3106    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.5422   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.4485   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527   -1.0878   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -0.7866   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    1.5108   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014    2.4686   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    3.0980    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    1.7280   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    1.7313    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    1.6394    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -0.3816    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -2.5098    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -1.4229    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -3.0896    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -1.1473    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -3.4575    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -2.5120    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -4.3035   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.1119    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    3.3990   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7966    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    3.0662   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    4.1068    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    3.1636    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    0.1783    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.4834    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    0.0156    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.4207    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 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  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 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
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 27 48  1  0  0  0  0
 22 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52  3  1  0  0  0  0
 18  7  1  0  0  0  0
 50 20  1  0  0  0  0
 48 24  1  0  0  0  0
 45 29  1  0  0  0  0
 40 32  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  3 57  1  1  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  6  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  6  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 66  1  0  0  0  0
  9 67  1  0  0  0  0
 10 68  1  1  0  0  0
 11 69  1  0  0  0  0
 11 70  1  0  0  0  0
 11 71  1  0  0  0  0
 12 72  1  1  0  0  0
 13 73  1  1  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 14 76  1  0  0  0  0
 17 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 23 80  1  0  0  0  0
 24 81  1  6  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  1  0  0  0
 31 90  1  6  0  0  0
 32 91  1  1  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 96  1  6  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 40102  1  1  0  0  0
 43103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  1  0  0  0
 46107  1  0  0  0  0
 46108  1  0  0  0  0
 47109  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
 50112  1  1  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 51115  1  0  0  0  0
 52116  1  1  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 53119  1  0  0  0  0
M  END

     RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
   -3.1256   -3.5259    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -2.6185    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.4081    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4221   -1.1561   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    0.2224   -1.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1606    0.7310   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986    0.1455   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5857   -1.2840   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -1.7257   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8581   -0.7693   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0844   -0.4408   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    0.3976    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5639    1.4636    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7979    2.1454    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8776    0.9897    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    1.4988    3.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7807   -0.0385    2.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    0.9218   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    1.1735   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.7715    0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8404    0.3100   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.3934   -1.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5565    2.1621   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.9187   -1.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2963    2.0703   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.4259   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    0.0248   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2584   -0.8653   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.4408    0.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4342   -0.6913   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -1.6706    0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4406   -1.3740    0.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1159   -1.3121   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -0.1338   -0.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2521   -0.0906   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -0.0819   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    1.1229   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0964    2.2077   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896    1.1084    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923   -0.2640    1.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0217   -0.5130    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9489    0.3171    2.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -1.6667    3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.9861    1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.5374    1.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1088   -2.7300    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -3.4179   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.2447   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    2.3398    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    2.0070    0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4322    3.1474    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.2574    1.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9776   -0.8478    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -4.4531    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -3.1839    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -3.8308    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.4663    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -1.9261   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.2676   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3124   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.8833    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    1.8270   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.2335   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -1.6176   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.8952   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -2.7419   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4304   -1.8818   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1746   -1.3370    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335   -0.5868   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0107    0.5447   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1950   -1.1662   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1017   -0.0105    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    2.3004    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7116    1.5541    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9734    3.0121    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6343    2.6609   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7349    0.0195    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.9608   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    2.6657   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    1.4364   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.3146   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.4376   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.8857   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.9073   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.3372   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.2724   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.6778   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -1.3518   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    0.4673    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -2.5986   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213   -2.3106    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.5422   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.4485   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527   -1.0878   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -0.7866   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    1.5108   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014    2.4686   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    3.0980    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    1.7280   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    1.7313    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    1.6394    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -0.3816    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -2.5098    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -1.4229    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -3.0896    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -1.1473    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -3.4575    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -2.5120    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -4.3035   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.1119    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    3.3990   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7966    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    3.0662   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    4.1068    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    3.1636    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    0.1783    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.4834    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    0.0156    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.4207    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
  5 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 31 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 27 48  1  0
 22 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52  3  1  0
 18  7  1  0
 50 20  1  0
 48 24  1  0
 45 29  1  0
 40 32  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  7 63  1  6
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  1
 11 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  1
 13 73  1  1
 14 74  1  0
 14 75  1  0
 14 76  1  0
 17 77  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  6
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  1
 31 90  1  6
 32 91  1  1
 35 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  6
 38 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  1
 43103  1  0
 44104  1  0
 44105  1  0
 45106  1  1
 46107  1  0
 46108  1  0
 47109  1  0
 49110  1  0
 49111  1  0
 50112  1  1
 51113  1  0
 51114  1  0
 51115  1  0
 52116  1  1
 53117  1  0
 53118  1  0
 53119  1  0
M  END


  Mrv1652307042108023D          

119124  0  0  0  0            999 V2000
   -3.1256   -3.5259    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -2.6185    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.4081    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4221   -1.1561   -0.9656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8373    0.2224   -1.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1606    0.7310   -0.8932 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3986    0.1455   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5857   -1.2840   -1.0983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0341   -1.7257   -0.9667 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8581   -0.7693   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0844   -0.4408   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    0.3976    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5639    1.4636    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7979    2.1454    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8776    0.9897    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    1.4988    3.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7807   -0.0385    2.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    0.9218   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    1.1735   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.7715    0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8404    0.3100   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.3934   -1.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5565    2.1621   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.9187   -1.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2963    2.0703   -1.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6262    1.4259   -1.2333 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2057    0.0248   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2584   -0.8653   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.4408    0.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4342   -0.6913   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -1.6706    0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4406   -1.3740    0.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1159   -1.3121   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -0.1338   -0.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2521   -0.0906   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -0.0819   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    1.1229   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0964    2.2077   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896    1.1084    1.3158 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6923   -0.2640    1.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0217   -0.5130    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9489    0.3171    2.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -1.6667    3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.9861    1.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7439   -1.5374    1.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1088   -2.7300    0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8645   -3.4179   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.2447   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    2.3398    0.1590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4496    2.0070    0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4322    3.1474    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.2574    1.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9776   -0.8478    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -4.4531    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -3.1839    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -3.8308    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.4663    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -1.9261   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.2676   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3124   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.8833    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    1.8270   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.2335   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -1.6176   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.8952   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -2.7419   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4304   -1.8818   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1746   -1.3370    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335   -0.5868   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0107    0.5447   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1950   -1.1662   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1017   -0.0105    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    2.3004    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7116    1.5541    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9734    3.0121    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6343    2.6609   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7349    0.0195    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.9608   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    2.6657   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    1.4364   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.3146   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.4376   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.8857   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.9073   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.3372   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.2724   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.6778   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -1.3518   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    0.4673    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -2.5986   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213   -2.3106    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.5422   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.4485   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527   -1.0878   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -0.7866   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    1.5108   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014    2.4686   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    3.0980    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    1.7280   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    1.7313    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    1.6394    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -0.3816    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -2.5098    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -1.4229    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -3.0896    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -1.1473    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -3.4575    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -2.5120    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -4.3035   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.1119    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    3.3990   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7966    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    3.0662   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    4.1068    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    3.1636    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    0.1783    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.4834    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    0.0156    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.4207    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
  5 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 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  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 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
 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 27 48  1  0  0  0  0
 22 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 20 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52  3  1  0  0  0  0
 18  7  1  0  0  0  0
 50 20  1  0  0  0  0
 48 24  1  0  0  0  0
 45 29  1  0  0  0  0
 40 32  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  3 57  1  1  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  6  0  0  0
  6 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  6  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 66  1  0  0  0  0
  9 67  1  0  0  0  0
 10 68  1  1  0  0  0
 11 69  1  0  0  0  0
 11 70  1  0  0  0  0
 11 71  1  0  0  0  0
 12 72  1  1  0  0  0
 13 73  1  1  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 14 76  1  0  0  0  0
 17 77  1  0  0  0  0
 23 78  1  0  0  0  0
 23 79  1  0  0  0  0
 23 80  1  0  0  0  0
 24 81  1  6  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 84  1  0  0  0  0
 26 85  1  0  0  0  0
 28 86  1  0  0  0  0
 28 87  1  0  0  0  0
 28 88  1  0  0  0  0
 29 89  1  1  0  0  0
 31 90  1  6  0  0  0
 32 91  1  1  0  0  0
 35 92  1  0  0  0  0
 35 93  1  0  0  0  0
 35 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 96  1  6  0  0  0
 38 97  1  0  0  0  0
 38 98  1  0  0  0  0
 38 99  1  0  0  0  0
 39100  1  0  0  0  0
 39101  1  0  0  0  0
 40102  1  1  0  0  0
 43103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  1  0  0  0
 46107  1  0  0  0  0
 46108  1  0  0  0  0
 47109  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
 50112  1  1  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 51115  1  0  0  0  0
 52116  1  1  0  0  0
 53117  1  0  0  0  0
 53118  1  0  0  0  0
 53119  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021923

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])[H])[C@]1([H])O[C@@]([H])(C([H])([H])[C@@]2([H])O[C@]3(O[C@@](C([H])([H])[H])(C([H])([H])[C@@]3([H])C([H])([H])[H])[C@]3([H])O[C@@](C([H])([H])[H])(C([H])([H])C3([H])[H])[C@]3([H])O[C@]([H])(C([H])([H])[C@]3([H])C([H])([H])O[H])[C@@]3([H])O[C@@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]3([H])C(=O)O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O13/c1-20-10-11-26(48-32(20)23(4)35(42)43)16-27-17-29(47-9)24(5)40(50-27)22(3)18-38(7,53-40)31-12-13-37(6,51-31)34-25(19-41)15-30(49-34)33-28(36(44)45)14-21(2)39(8,46)52-33/h20-34,41,46H,10-19H2,1-9H3,(H,42,43)(H,44,45)/t20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1

> <INCHI_KEY>
PSECFOQALIHLTO-XJRYWIKNSA-N

> <FORMULA>
C40H66O13

> <MOLECULAR_WEIGHT>
754.955

> <EXACT_MASS>
754.450342185

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
82.65228289691714

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,5R,6S)-2-[(2R,2'S,3R,5R,5'R)-5'-[(2S,4R,5R,7R,9R,10R)-7-{[(2R,5S,6R)-6-[(1R)-1-carboxyethyl]-5-methyloxan-2-yl]methyl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-3-(hydroxymethyl)-2'-methyl-[2,2'-bioxolane]-5-yl]-6-hydroxy-5,6-dimethyloxane-3-carboxylic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.429220679333333

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.461908214178054

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.844374409325024

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6326629174880196

> <JCHEM_POLAR_SURFACE_AREA>
179.67

> <JCHEM_REFRACTIVITY>
191.16370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,5R,6S)-2-[(2R,2'S,3R,5R,5'R)-5'-[(2S,4R,5R,7R,9R,10R)-7-{[(2R,5S,6R)-6-[(1R)-1-carboxyethyl]-5-methyloxan-2-yl]methyl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-3-(hydroxymethyl)-2'-methyl-[2,2'-bioxolane]-5-yl]-6-hydroxy-5,6-dimethyloxane-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
   -3.1256   -3.5259    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -2.6185    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.4081    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4221   -1.1561   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    0.2224   -1.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1606    0.7310   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986    0.1455   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5857   -1.2840   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -1.7257   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8581   -0.7693   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0844   -0.4408   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    0.3976    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5639    1.4636    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7979    2.1454    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8776    0.9897    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    1.4988    3.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7807   -0.0385    2.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    0.9218   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    1.1735   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.7715    0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8404    0.3100   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.3934   -1.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5565    2.1621   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.9187   -1.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2963    2.0703   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.4259   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    0.0248   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2584   -0.8653   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.4408    0.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4342   -0.6913   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -1.6706    0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4406   -1.3740    0.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1159   -1.3121   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -0.1338   -0.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2521   -0.0906   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -0.0819   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    1.1229   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0964    2.2077   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896    1.1084    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923   -0.2640    1.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0217   -0.5130    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9489    0.3171    2.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -1.6667    3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.9861    1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.5374    1.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1088   -2.7300    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -3.4179   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.2447   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    2.3398    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    2.0070    0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4322    3.1474    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.2574    1.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9776   -0.8478    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -4.4531    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -3.1839    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -3.8308    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.4663    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -1.9261   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.2676   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3124   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.8833    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    1.8270   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.2335   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -1.6176   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.8952   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -2.7419   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4304   -1.8818   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1746   -1.3370    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335   -0.5868   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0107    0.5447   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1950   -1.1662   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1017   -0.0105    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    2.3004    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7116    1.5541    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9734    3.0121    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6343    2.6609   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7349    0.0195    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.9608   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    2.6657   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    1.4364   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.3146   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.4376   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.8857   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.9073   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.3372   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.2724   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.6778   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -1.3518   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    0.4673    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -2.5986   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213   -2.3106    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.5422   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.4485   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527   -1.0878   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -0.7866   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    1.5108   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014    2.4686   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    3.0980    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    1.7280   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    1.7313    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    1.6394    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -0.3816    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -2.5098    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -1.4229    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -3.0896    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -1.1473    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -3.4575    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -2.5120    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -4.3035   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.1119    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    3.3990   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7966    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    3.0662   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    4.1068    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    3.1636    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    0.1783    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.4834    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    0.0156    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.4207    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
  5 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 31 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 27 48  1  0
 22 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52  3  1  0
 18  7  1  0
 50 20  1  0
 48 24  1  0
 45 29  1  0
 40 32  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  7 63  1  6
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  1
 11 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  1
 13 73  1  1
 14 74  1  0
 14 75  1  0
 14 76  1  0
 17 77  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  6
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  1
 31 90  1  6
 32 91  1  1
 35 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  6
 38 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  1
 43103  1  0
 44104  1  0
 44105  1  0
 45106  1  1
 46107  1  0
 46108  1  0
 47109  1  0
 49110  1  0
 49111  1  0
 50112  1  1
 51113  1  0
 51114  1  0
 51115  1  0
 52116  1  1
 53117  1  0
 53118  1  0
 53119  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.126  -3.526   1.427  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.439  -2.619   0.623  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.102  -1.408   0.492  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.422  -1.156  -0.966  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.837   0.222  -1.256  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.161   0.731  -0.893  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.399   0.146  -1.446  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.586  -1.284  -1.098  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.034  -1.726  -0.967  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.858  -0.769  -0.133  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.084  -0.441  -0.978  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.001   0.398   0.178  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.564   1.464   1.037  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.798   2.145   0.516  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.878   0.990   2.406  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.342   1.499   3.408  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.781  -0.039   2.603  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.534   0.922  -1.030  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.893   1.174  -0.851  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.945   0.772   0.008  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.840   0.310  -0.706  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.057   1.393  -1.010  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.557   2.162  -2.224  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.338   0.919  -1.327  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.296   2.070  -1.559  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.626   1.426  -1.233  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.206   0.025  -0.726  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.258  -0.865  -1.942  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.166  -0.441   0.310  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.434  -0.691  -0.171  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.003  -1.671   0.623  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.441  -1.374   0.940  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.116  -1.312  -0.241  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.573  -0.134  -0.702  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.252  -0.091  -2.211  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.989  -0.082  -0.670  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.021   1.123  -0.136  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.096   2.208  -0.328  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.690   1.108   1.316  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.692  -0.264   1.895  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.022  -0.513   2.514  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.949   0.317   2.399  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.229  -1.667   3.218  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.111  -1.986   1.755  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.744  -1.537   1.203  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.109  -2.730   0.585  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.865  -3.418  -0.326  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.932   0.245  -0.276  0.00  0.00           O+0
HETATM   49  C   UNK     0      -0.110   2.340   0.159  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.450   2.007   0.775  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.432   3.147   0.681  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.289  -0.257   1.037  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.978  -0.848   1.536  0.00  0.00           C+0
HETATM   54  H   UNK     0      -2.495  -4.453   1.450  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.198  -3.184   2.482  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.102  -3.831   1.001  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.032  -1.466   1.071  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.005  -1.926  -1.423  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.387  -1.268  -1.468  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.783   0.312  -2.400  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.289   0.883   0.222  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.168   1.827  -1.243  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.470   0.234  -2.565  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.991  -1.618  -0.225  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.207  -1.895  -1.974  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.983  -2.742  -0.499  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.430  -1.882  -1.980  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.175  -1.337   0.777  0.00  0.00           H+0
HETATM   69  H   UNK     0     -11.034  -0.587  -0.409  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.011   0.545  -1.478  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.195  -1.166  -1.841  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.102  -0.011   0.733  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.803   2.300   1.163  0.00  0.00           H+0
HETATM   74  H   UNK     0     -10.712   1.554   0.578  0.00  0.00           H+0
HETATM   75  H   UNK     0      -9.973   3.012   1.226  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.634   2.661  -0.464  0.00  0.00           H+0
HETATM   77  H   UNK     0     -10.735   0.020   2.280  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.189   2.961  -2.440  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.518   2.666  -2.045  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.591   1.436  -3.065  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.286   0.315  -2.247  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.253   2.438  -2.603  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.107   2.886  -0.807  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.133   1.907  -0.374  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.279   1.337  -2.120  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.129  -0.272  -2.887  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.505  -1.678  -1.941  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.251  -1.352  -2.068  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.312   0.467   0.997  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.019  -2.599  -0.030  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.821  -2.311   1.460  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.015   0.542  -2.739  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.284   0.449  -2.346  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.153  -1.088  -2.638  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.376  -0.787  -1.250  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.162   1.511  -0.765  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.201   2.469  -1.406  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.860   3.098   0.284  0.00  0.00           H+0
HETATM   99  H   UNK     0      10.047   1.728  -0.027  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.402   1.731   1.934  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.715   1.639   1.439  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.979  -0.382   2.744  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.658  -2.510   2.854  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.248  -1.423   2.679  0.00  0.00           H+0
HETATM  105  H   UNK     0       5.053  -3.090   1.961  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.116  -1.147   2.036  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.929  -3.458   1.438  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.056  -2.512   0.241  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.183  -4.303  -0.020  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.709   2.112   0.847  0.00  0.00           H+0
HETATM  111  H   UNK     0      -0.111   3.399  -0.195  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.297   1.797   1.839  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.052   3.066  -0.244  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.871   4.107   0.704  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.076   3.164   1.609  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.776   0.178   1.947  0.00  0.00           H+0
HETATM  117  H   UNK     0      -0.503  -1.483   0.761  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.285   0.016   1.724  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.102  -1.421   2.463  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   52   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   19   60                                             
CONECT    6    5    7   61   62                                             
CONECT    7    6    8   18   63                                             
CONECT    8    7    9   64   65                                             
CONECT    9    8   10   66   67                                             
CONECT   10    9   11   12   68                                             
CONECT   11   10   69   70   71                                             
CONECT   12   10   13   18   72                                             
CONECT   13   12   14   15   73                                             
CONECT   14   13   74   75   76                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   77                                                       
CONECT   18   12    7                                                       
CONECT   19    5   20                                                       
CONECT   20   19   21   52   50                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   49                                             
CONECT   23   22   78   79   80                                             
CONECT   24   22   25   48   81                                             
CONECT   25   24   26   82   83                                             
CONECT   26   25   27   84   85                                             
CONECT   27   26   28   29   48                                             
CONECT   28   27   86   87   88                                             
CONECT   29   27   30   45   89                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   44   90                                             
CONECT   32   31   33   40   91                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34   92   93   94                                             
CONECT   36   34   95                                                       
CONECT   37   34   38   39   96                                             
CONECT   38   37   97   98   99                                             
CONECT   39   37   40  100  101                                             
CONECT   40   39   41   32  102                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41  103                                                       
CONECT   44   31   45  104  105                                             
CONECT   45   44   46   29  106                                             
CONECT   46   45   47  107  108                                             
CONECT   47   46  109                                                       
CONECT   48   27   24                                                       
CONECT   49   22   50  110  111                                             
CONECT   50   49   51   20  112                                             
CONECT   51   50  113  114  115                                             
CONECT   52   20   53    3  116                                             
CONECT   53   52  117  118  119                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    6                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   14                                                            
CONECT   77   17                                                            
CONECT   78   23                                                            
CONECT   79   23                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   49                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   51                                                            
CONECT  116   52                                                            
CONECT  117   53                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  248    0
END

RDKit          3D

119124  0  0  0  0  0  0  0  0999 V2000
   -3.1256   -3.5259    1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393   -2.6185    0.6233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019   -1.4081    0.4920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4221   -1.1561   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    0.2224   -1.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1606    0.7310   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986    0.1455   -1.4455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5857   -1.2840   -1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -1.7257   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8581   -0.7693   -0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0844   -0.4408   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0008    0.3976    0.1784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5639    1.4636    1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7979    2.1454    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8776    0.9897    2.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    1.4988    3.4078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7807   -0.0385    2.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5340    0.9218   -1.0300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8934    1.1735   -0.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452    0.7715    0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8404    0.3100   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    1.3934   -1.0095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5565    2.1621   -2.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.9187   -1.3267 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2963    2.0703   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    1.4259   -1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2057    0.0248   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2584   -0.8653   -1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.4408    0.3095 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4342   -0.6913   -0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0029   -1.6706    0.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4406   -1.3740    0.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1159   -1.3121   -0.2413 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5729   -0.1338   -0.7016 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2521   -0.0906   -2.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9887   -0.0819   -0.6696 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0208    1.1229   -0.1359 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0964    2.2077   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6896    1.1084    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6923   -0.2640    1.8949 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0217   -0.5130    2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9489    0.3171    2.3990 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2292   -1.6667    3.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -1.9861    1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -1.5374    1.2030 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1088   -2.7300    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -3.4179   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9324    0.2447   -0.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    2.3398    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    2.0070    0.7754 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4322    3.1474    0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -0.2574    1.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9776   -0.8478    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -4.4531    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -3.1839    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -3.8308    1.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0315   -1.4663    1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0046   -1.9261   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -1.2676   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7830    0.3124   -2.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2886    0.8833    0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680    1.8270   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4695    0.2335   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9911   -1.6176   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2067   -1.8952   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9830   -2.7419   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4304   -1.8818   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1746   -1.3370    0.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0335   -0.5868   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0107    0.5447   -1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1950   -1.1662   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1017   -0.0105    0.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    2.3004    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7116    1.5541    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9734    3.0121    1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6343    2.6609   -0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7349    0.0195    2.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887    2.9608   -2.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5181    2.6657   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5914    1.4364   -3.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2857    0.3146   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.4376   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    2.8857   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    1.9073   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789    1.3372   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -0.2724   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051   -1.6778   -1.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512   -1.3518   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3121    0.4673    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0190   -2.5986   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213   -2.3106    1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0154    0.5422   -2.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    0.4485   -2.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527   -1.0878   -2.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -0.7866   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    1.5108   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2014    2.4686   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8602    3.0980    0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0467    1.7280   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    1.7313    1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    1.6394    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792   -0.3816    2.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -2.5098    2.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2481   -1.4229    2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   -3.0896    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165   -1.1473    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9288   -3.4575    1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557   -2.5120    0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -4.3035   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7093    2.1119    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    3.3990   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.7966    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517    3.0662   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    4.1068    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    3.1636    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755    0.1783    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.4834    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2850    0.0156    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.4207    2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 12 18  1  0
  5 19  1  0
 20 19  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  6
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  6
 34 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 31 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 27 48  1  0
 22 49  1  0
 49 50  1  0
 50 51  1  0
 20 52  1  0
 52 53  1  0
 52  3  1  0
 18  7  1  0
 50 20  1  0
 48 24  1  0
 45 29  1  0
 40 32  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  3 57  1  1
  4 58  1  0
  4 59  1  0
  5 60  1  6
  6 61  1  0
  6 62  1  0
  7 63  1  6
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  1
 11 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  1
 13 73  1  1
 14 74  1  0
 14 75  1  0
 14 76  1  0
 17 77  1  0
 23 78  1  0
 23 79  1  0
 23 80  1  0
 24 81  1  6
 25 82  1  0
 25 83  1  0
 26 84  1  0
 26 85  1  0
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  1
 31 90  1  6
 32 91  1  1
 35 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  6
 38 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  1
 43103  1  0
 44104  1  0
 44105  1  0
 45106  1  1
 46107  1  0
 46108  1  0
 47109  1  0
 49110  1  0
 49111  1  0
 50112  1  1
 51113  1  0
 51114  1  0
 51115  1  0
 52116  1  1
 53117  1  0
 53118  1  0
 53119  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₆₆O₁₃

Average Mass

754.9550 Da

Monoisotopic Mass

754.45034 Da

IUPAC Name

(2S,3S,5R,6S)-2-[(2R,2'S,3R,5R,5'R)-5'-[(2S,4R,5R,7R,9R,10R)-7-{[(2R,5S,6R)-6-[(1R)-1-carboxyethyl]-5-methyloxan-2-yl]methyl}-9-methoxy-2,4,10-trimethyl-1,6-dioxaspiro[4.5]decan-2-yl]-3-(hydroxymethyl)-2'-methyl-[2,2'-bioxolane]-5-yl]-6-hydroxy-5,6-dimethyloxane-3-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](C[C@H]2CC[C@H](C)[C@@H](O2)[C@@H](C)C(O)=O)O[C@]2(O[C@@](C)(C[C@H]2C)[C@H]2CC[C@](C)(O2)[C@@H]2O[C@H](C[C@@H]2CO)[C@H]2O[C@](C)(O)[C@H](C)C[C@@H]2C(O)=O)[C@@H]1C

InChI Identifier

InChI=1S/C40H66O13/c1-20-10-11-26(48-32(20)23(4)35(42)43)16-27-17-29(47-9)24(5)40(50-27)22(3)18-38(7,53-40)31-12-13-37(6,51-31)34-25(19-41)15-30(49-34)33-28(36(44)45)14-21(2)39(8,46)52-33/h20-34,41,46H,10-19H2,1-9H3,(H,42,43)(H,44,45)/t20-,21+,22+,23+,24+,25+,26+,27+,28-,29+,30+,31+,32+,33-,34+,37-,38-,39-,40+/m0/s1

InChI Key

PSECFOQALIHLTO-XJRYWIKNSA-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
Streptomyces rimosus	NPAtlas	6678911

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	3.43	ALOGPS
logP	4.43	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	179.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.16 m³·mol⁻¹	ChemAxon
Polarizability	82.65 Å³	ChemAxon
Number of Rings	6	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

NPA015114

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439790

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Grisorixin G1 (NP0021923)

MOL for NP0021923 (Grisorixin G1)

3D MOL for NP0021923 (Grisorixin G1)

3D SDF for NP0021923 (Grisorixin G1)

3D-SDF for NP0021923 (Grisorixin G1)

PDB for NP0021923 (Grisorixin G1)

3D PDB for NP0021923 (Grisorixin G1)

SMILES for NP0021923 (Grisorixin G1)

INCHI for NP0021923 (Grisorixin G1)

Structure for NP0021923 (Grisorixin G1)

3D Structure for NP0021923 (Grisorixin G1)