NP-MRD: Showing NP-Card for Erinarol B (NP0013519)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 22:51:25 UTC

Updated at

2021-07-15 17:14:42 UTC

NP-MRD ID

NP0013519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Erinarol B

Provided By

NPAtlas

Description

Erinarol B is found in Hericium and Hericium erinaceus. Based on a literature review very few articles have been published on Erinarol B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042106573D          

124128  0  0  0  0            999 V2000
   12.9322    0.8364    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534    0.0406    3.7887 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6974   -0.0619    2.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2704    1.3368    2.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2047    1.3074    1.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9836    0.6046    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -0.4597    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -1.0555   -0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5970   -1.1126   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.6468   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756    0.1115   -1.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1060   -0.5388   -1.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5137   -0.8044   -2.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3759    0.4626   -3.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7787    0.3064   -4.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4518   -0.2510   -4.8998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2901    0.4310   -4.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1781    0.4566   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    1.3013   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -0.6140   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.7452   -0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2297   -0.7494   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.3321   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.7792   -0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7148    2.6018   -0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6368    1.6192   -1.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0060    2.0309   -1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9022    3.2824   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    2.2577   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    3.4091    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5035    3.7270    1.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0315    5.0038    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146    2.6958    2.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6525    2.1853    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    1.5584    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.3444   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6194    0.4655    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -0.8327   -0.8113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3342   -2.0886   -0.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8760   -2.0636   -0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3232   -2.9315    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3947   -2.1764    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -4.1893    0.5134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3238   -5.2664    1.2303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9419   -5.4461    0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3008   -6.4086    1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.1500    0.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1117    0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4563   -3.1765   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -2.0759   -0.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9304    0.7872    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713    0.4844    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194    1.8910    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011   -1.0088    4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    0.5204    4.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -0.6394    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -0.5132    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    1.8803    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    1.9019    3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933    2.4153    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379    1.1056    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    1.0238    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.9235    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165   -2.1758    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904   -0.7096   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -1.6771   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -0.8558   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.3931   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1374   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.1752   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -1.4673   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -1.5887   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.2062   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.7794   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    1.3351   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.3707   -5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.3238   -5.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.3787   -4.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.2234   -6.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.0237   -4.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    1.4780   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.0490   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    1.9310    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    2.0797   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    2.9590    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    3.5021   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.4368   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    1.2822   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.9630   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    3.5215   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    4.1112   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    1.4743    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    4.1921   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4834    4.0245    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    4.9309    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    5.9032    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313    5.1382    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.1543    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989    2.6845    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6242    1.0756    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    2.3605    4.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3230    0.5855    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5184    1.6262    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6897    1.6901    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    1.4556    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.3557    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -0.3686    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -1.0334   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -0.5060   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -2.5109   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -2.8877   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.5317   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -2.0535    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -2.7221    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.2048    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -4.6177   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -3.9478    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -4.9724    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -6.1970    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -5.7667   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -6.3898    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -4.2904    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -3.8890    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -1.9984   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 21  1  0  0  0  0
 40 22  1  0  0  0  0
 48 41  1  0  0  0  0
 36 23  1  0  0  0  0
 50 48  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
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 66  1  0  0  0  0
 10 67  1  0  0  0  0
 11 68  1  0  0  0  0
 11 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 15 76  1  0  0  0  0
 15 77  1  0  0  0  0
 16 78  1  0  0  0  0
 16 79  1  0  0  0  0
 17 80  1  0  0  0  0
 17 81  1  0  0  0  0
 21 82  1  1  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  6  0  0  0
 27 88  1  6  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 28 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 93  1  0  0  0  0
 31 94  1  6  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 98  1  1  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 35102  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 37107  1  0  0  0  0
 38108  1  0  0  0  0
 38109  1  0  0  0  0
 39110  1  0  0  0  0
 39111  1  0  0  0  0
 40112  1  6  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 42115  1  0  0  0  0
 43116  1  0  0  0  0
 43117  1  0  0  0  0
 44118  1  0  0  0  0
 44119  1  0  0  0  0
 45120  1  6  0  0  0
 46121  1  0  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
 50124  1  1  0  0  0
M  END

     RDKit          3D

124128  0  0  0  0  0  0  0  0999 V2000
   12.9322    0.8364    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534    0.0406    3.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6974   -0.0619    2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2704    1.3368    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047    1.3074    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    0.6046    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -0.4597    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -1.0555   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970   -1.1126   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.6468   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756    0.1115   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.5388   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.8044   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.4626   -3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.3064   -4.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.2510   -4.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.4310   -4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.4566   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    1.3013   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -0.6140   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.7452   -0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2297   -0.7494   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.3321   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.7792   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    2.6018   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368    1.6192   -1.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0060    2.0309   -1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9022    3.2824   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    2.2577   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    3.4091    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5035    3.7270    1.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0315    5.0038    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146    2.6958    2.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6525    2.1853    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    1.5584    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.3444   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6194    0.4655    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -0.8327   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -2.0886   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -2.0636   -0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3232   -2.9315    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3947   -2.1764    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -4.1893    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -5.2664    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -5.4461    0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3008   -6.4086    1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.1500    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1117    0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4563   -3.1765   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -2.0759   -0.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9304    0.7872    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713    0.4844    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194    1.8910    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011   -1.0088    4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    0.5204    4.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -0.6394    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -0.5132    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    1.8803    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    1.9019    3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933    2.4153    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379    1.1056    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    1.0238    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.9235    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165   -2.1758    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904   -0.7096   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -1.6771   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -0.8558   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.3931   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1374   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.1752   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -1.4673   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -1.5887   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.2062   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.7794   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    1.3351   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.3707   -5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.3238   -5.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.3787   -4.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.2234   -6.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.0237   -4.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    1.4780   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.0490   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    1.9310    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    2.0797   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    2.9590    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    3.5021   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.4368   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    1.2822   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.9630   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    3.5215   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    4.1112   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    1.4743    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    4.1921   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4834    4.0245    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    4.9309    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    5.9032    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313    5.1382    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.1543    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989    2.6845    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6242    1.0756    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    2.3605    4.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3230    0.5855    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5184    1.6262    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6897    1.6901    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    1.4556    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.3557    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -0.3686    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -1.0334   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -0.5060   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -2.5109   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -2.8877   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.5317   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -2.0535    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -2.7221    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.2048    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -4.6177   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -3.9478    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -4.9724    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -6.1970    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -5.7667   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -6.3898    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -4.2904    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -3.8890    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -1.9984   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  6
 49 50  1  0
 50 21  1  0
 40 22  1  0
 48 41  1  0
 36 23  1  0
 50 48  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 21 82  1  1
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  6
 27 88  1  6
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  6
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  1
 34 99  1  0
 34100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 35104  1  0
 37105  1  0
 37106  1  0
 37107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  6
 42113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 45120  1  6
 46121  1  0
 47122  1  0
 47123  1  0
 50124  1  1
M  END

  Mrv1652307042106573D          

124128  0  0  0  0            999 V2000
   12.9322    0.8364    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534    0.0406    3.7887 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6974   -0.0619    2.7095 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2704    1.3368    2.3324 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2047    1.3074    1.2421 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9836    0.6046    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -0.4597    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -1.0555   -0.1423 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5970   -1.1126   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.6468   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756    0.1115   -1.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1060   -0.5388   -1.1699 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5137   -0.8044   -2.5278 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3759    0.4626   -3.3432 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7787    0.3064   -4.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4518   -0.2510   -4.8998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2901    0.4310   -4.3010 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1781    0.4566   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    1.3013   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -0.6140   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.7452   -0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2297   -0.7494   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.3321   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.7792   -0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7148    2.6018   -0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6368    1.6192   -1.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0060    2.0309   -1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9022    3.2824   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    2.2577   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    3.4091    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5035    3.7270    1.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0315    5.0038    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146    2.6958    2.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6525    2.1853    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    1.5584    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.3444   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6194    0.4655    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -0.8327   -0.8113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3342   -2.0886   -0.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8760   -2.0636   -0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3232   -2.9315    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3947   -2.1764    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -4.1893    0.5134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3238   -5.2664    1.2303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9419   -5.4461    0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3008   -6.4086    1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.1500    0.9139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1117    0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4563   -3.1765   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -2.0759   -0.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9304    0.7872    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713    0.4844    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194    1.8910    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011   -1.0088    4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    0.5204    4.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -0.6394    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -0.5132    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    1.8803    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    1.9019    3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933    2.4153    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379    1.1056    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    1.0238    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.9235    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165   -2.1758    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904   -0.7096   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -1.6771   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -0.8558   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.3931   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1374   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.1752   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -1.4673   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -1.5887   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.2062   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.7794   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    1.3351   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.3707   -5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.3238   -5.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.3787   -4.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.2234   -6.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.0237   -4.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    1.4780   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.0490   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    1.9310    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    2.0797   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    2.9590    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    3.5021   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.4368   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    1.2822   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.9630   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    3.5215   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    4.1112   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    1.4743    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    4.1921   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4834    4.0245    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    4.9309    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    5.9032    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313    5.1382    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.1543    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989    2.6845    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6242    1.0756    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    2.3605    4.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3230    0.5855    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5184    1.6262    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6897    1.6901    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    1.4556    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.3557    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -0.3686    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -1.0334   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -0.5060   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -2.5109   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -2.8877   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.5317   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -2.0535    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -2.7221    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.2048    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -4.6177   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -3.9478    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -4.9724    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -6.1970    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -5.7667   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -6.3898    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -4.2904    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -3.8890    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -1.9984   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 21  1  0  0  0  0
 40 22  1  0  0  0  0
 48 41  1  0  0  0  0
 36 23  1  0  0  0  0
 50 48  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
  2 55  1  0  0  0  0
  3 56  1  0  0  0  0
  3 57  1  0  0  0  0
  4 58  1  0  0  0  0
  4 59  1  0  0  0  0
  5 60  1  0  0  0  0
  5 61  1  0  0  0  0
  6 62  1  0  0  0  0
  7 63  1  0  0  0  0
  8 64  1  0  0  0  0
  8 65  1  0  0  0  0
  9 66  1  0  0  0  0
 10 67  1  0  0  0  0
 11 68  1  0  0  0  0
 11 69  1  0  0  0  0
 12 70  1  0  0  0  0
 12 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 14 74  1  0  0  0  0
 14 75  1  0  0  0  0
 15 76  1  0  0  0  0
 15 77  1  0  0  0  0
 16 78  1  0  0  0  0
 16 79  1  0  0  0  0
 17 80  1  0  0  0  0
 17 81  1  0  0  0  0
 21 82  1  1  0  0  0
 24 83  1  0  0  0  0
 24 84  1  0  0  0  0
 25 85  1  0  0  0  0
 25 86  1  0  0  0  0
 26 87  1  6  0  0  0
 27 88  1  6  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 28 91  1  0  0  0  0
 29 92  1  0  0  0  0
 30 93  1  0  0  0  0
 31 94  1  6  0  0  0
 32 95  1  0  0  0  0
 32 96  1  0  0  0  0
 32 97  1  0  0  0  0
 33 98  1  1  0  0  0
 34 99  1  0  0  0  0
 34100  1  0  0  0  0
 34101  1  0  0  0  0
 35102  1  0  0  0  0
 35103  1  0  0  0  0
 35104  1  0  0  0  0
 37105  1  0  0  0  0
 37106  1  0  0  0  0
 37107  1  0  0  0  0
 38108  1  0  0  0  0
 38109  1  0  0  0  0
 39110  1  0  0  0  0
 39111  1  0  0  0  0
 40112  1  6  0  0  0
 42113  1  0  0  0  0
 42114  1  0  0  0  0
 42115  1  0  0  0  0
 43116  1  0  0  0  0
 43117  1  0  0  0  0
 44118  1  0  0  0  0
 44119  1  0  0  0  0
 45120  1  6  0  0  0
 46121  1  0  0  0  0
 47122  1  0  0  0  0
 47123  1  0  0  0  0
 50124  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0013519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C4C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]3([H])O[C@]23C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h12-13,15-16,24-25,33-37,39,42-43,47H,8-11,14,17-23,26-32H2,1-7H3/b13-12-,16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1

> <INCHI_KEY>
MGFBXSWNQHWTJQ-SPHUGTQJSA-N

> <FORMULA>
C46H74O4

> <MOLECULAR_WEIGHT>
691.094

> <EXACT_MASS>
690.558710863

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.736152812834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-en-10-yl (9Z,12Z)-octadeca-9,12-dienoate

> <ALOGPS_LOGP>
9.96

> <JCHEM_LOGP>
12.016386612000002

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.161079085442015

> <JCHEM_PKA_STRONGEST_BASIC>
-2.728344008027663

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
211.58510000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-en-10-yl (9Z,12Z)-octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124128  0  0  0  0  0  0  0  0999 V2000
   12.9322    0.8364    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534    0.0406    3.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6974   -0.0619    2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2704    1.3368    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047    1.3074    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    0.6046    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -0.4597    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -1.0555   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970   -1.1126   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.6468   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756    0.1115   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.5388   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.8044   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.4626   -3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.3064   -4.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.2510   -4.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.4310   -4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.4566   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    1.3013   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -0.6140   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.7452   -0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2297   -0.7494   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.3321   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.7792   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    2.6018   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368    1.6192   -1.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0060    2.0309   -1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9022    3.2824   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    2.2577   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    3.4091    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5035    3.7270    1.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0315    5.0038    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146    2.6958    2.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6525    2.1853    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    1.5584    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.3444   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6194    0.4655    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -0.8327   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -2.0886   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -2.0636   -0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3232   -2.9315    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3947   -2.1764    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -4.1893    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -5.2664    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -5.4461    0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3008   -6.4086    1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.1500    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1117    0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4563   -3.1765   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -2.0759   -0.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9304    0.7872    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713    0.4844    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194    1.8910    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011   -1.0088    4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    0.5204    4.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -0.6394    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -0.5132    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    1.8803    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    1.9019    3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933    2.4153    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379    1.1056    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    1.0238    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.9235    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165   -2.1758    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904   -0.7096   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -1.6771   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -0.8558   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.3931   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1374   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.1752   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -1.4673   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -1.5887   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.2062   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.7794   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    1.3351   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.3707   -5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.3238   -5.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.3787   -4.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.2234   -6.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.0237   -4.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    1.4780   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.0490   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    1.9310    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    2.0797   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    2.9590    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    3.5021   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.4368   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    1.2822   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.9630   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    3.5215   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    4.1112   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    1.4743    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    4.1921   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4834    4.0245    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    4.9309    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    5.9032    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313    5.1382    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.1543    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989    2.6845    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6242    1.0756    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    2.3605    4.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3230    0.5855    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5184    1.6262    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6897    1.6901    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    1.4556    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.3557    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -0.3686    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -1.0334   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -0.5060   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -2.5109   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -2.8877   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.5317   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -2.0535    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -2.7221    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.2048    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -4.6177   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -3.9478    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -4.9724    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -6.1970    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -5.7667   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -6.3898    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -4.2904    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -3.8890    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -1.9984   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  6
 49 50  1  0
 50 21  1  0
 40 22  1  0
 48 41  1  0
 36 23  1  0
 50 48  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 21 82  1  1
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  6
 27 88  1  6
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  6
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  1
 34 99  1  0
 34100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 35104  1  0
 37105  1  0
 37106  1  0
 37107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  6
 42113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 45120  1  6
 46121  1  0
 47122  1  0
 47123  1  0
 50124  1  1
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      12.932   0.836   3.229  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.753   0.041   3.789  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.697  -0.062   2.709  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.270   1.337   2.332  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.205   1.307   1.242  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.984   0.605   1.620  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.546  -0.460   0.986  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.214  -1.056  -0.142  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.597  -1.113  -1.458  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.486  -0.647  -1.912  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.476   0.112  -1.219  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.106  -0.539  -1.170  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.514  -0.804  -2.528  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.376   0.463  -3.343  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.779   0.306  -4.677  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.452  -0.251  -4.900  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.290   0.431  -4.301  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.178   0.457  -2.840  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.625   1.301  -2.070  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.527  -0.614  -2.269  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.726  -0.745  -0.861  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.230  -0.749  -0.689  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.878   0.332  -0.461  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.422   1.779  -0.311  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.715   2.602  -0.364  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.637   1.619  -1.038  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.006   2.031  -1.285  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.902   3.282  -2.189  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.926   2.258  -0.174  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.576   3.409   0.039  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.504   3.727   1.106  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.031   5.004   1.795  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.815   2.696   2.112  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.652   2.185   2.912  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.607   1.558   1.460  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.355   0.344  -0.284  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.619   0.466   1.188  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.076  -0.833  -0.811  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.334  -2.089  -0.971  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.876  -2.064  -0.809  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.323  -2.932   0.321  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.395  -2.176   1.656  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.103  -4.189   0.513  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.324  -5.266   1.230  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.942  -5.446   0.698  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.301  -6.409   1.487  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.201  -4.150   0.914  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.865  -3.112   0.038  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.456  -3.176  -1.294  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.115  -2.076  -0.496  0.00  0.00           C+0
HETATM   51  H   UNK     0      12.930   0.787   2.116  0.00  0.00           H+0
HETATM   52  H   UNK     0      13.871   0.484   3.663  0.00  0.00           H+0
HETATM   53  H   UNK     0      12.819   1.891   3.504  0.00  0.00           H+0
HETATM   54  H   UNK     0      12.101  -1.009   4.004  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.352   0.520   4.684  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.829  -0.639   3.084  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.134  -0.513   1.795  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.134   1.880   1.930  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.887   1.902   3.209  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.893   2.415   1.172  0.00  0.00           H+0
HETATM   61  H   UNK     0       9.638   1.106   0.270  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.437   1.024   2.488  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.608  -0.924   1.396  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.416  -2.176   0.120  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.290  -0.710  -0.254  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.215  -1.677  -2.238  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.269  -0.856  -2.992  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.745   0.393  -0.205  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.331   1.137  -1.728  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.429   0.175  -0.648  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.114  -1.467  -0.599  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.064  -1.589  -3.079  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.496  -1.206  -2.351  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.504   0.779  -3.506  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.004   1.335  -2.810  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.512  -0.371  -5.262  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.826   1.324  -5.193  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.413  -1.379  -4.720  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.261  -0.223  -6.037  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.672  -0.024  -4.730  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.262   1.478  -4.727  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.263   0.049  -0.288  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.850   1.931   0.605  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.820   2.080  -1.192  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.027   2.959   0.610  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.528   3.502  -0.989  0.00  0.00           H+0
HETATM   87  H   UNK     0      -4.134   1.437  -2.043  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.469   1.282  -2.003  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.218   2.963  -3.009  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.900   3.522  -2.586  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.505   4.111  -1.597  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.134   1.474   0.539  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.356   4.192  -0.707  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.483   4.024   0.624  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.204   4.931   2.881  0.00  0.00           H+0
HETATM   96  H   UNK     0      -8.534   5.903   1.423  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.931   5.138   1.609  0.00  0.00           H+0
HETATM   98  H   UNK     0      -9.521   3.154   2.852  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.699   2.684   2.672  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.624   1.076   2.833  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.789   2.361   4.024  0.00  0.00           H+0
HETATM  102  H   UNK     0      -9.323   0.586   1.860  0.00  0.00           H+0
HETATM  103  H   UNK     0      -9.518   1.626   0.344  0.00  0.00           H+0
HETATM  104  H   UNK     0     -10.690   1.690   1.659  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.005   1.456   1.512  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.662   0.356   1.730  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.274  -0.369   1.545  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.007  -1.033  -0.197  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.523  -0.506  -1.800  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.582  -2.511  -1.994  0.00  0.00           H+0
HETATM  111  H   UNK     0      -4.755  -2.888  -0.289  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.390  -2.532  -1.732  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.417  -2.054   2.012  0.00  0.00           H+0
HETATM  114  H   UNK     0      -1.743  -2.722   2.367  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.862  -1.205   1.465  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.552  -4.618  -0.379  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.951  -3.948   1.221  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.212  -4.972   2.317  0.00  0.00           H+0
HETATM  119  H   UNK     0      -2.895  -6.197   1.212  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.905  -5.767  -0.352  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.587  -6.390   2.430  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.833  -4.290   0.525  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.130  -3.889   1.966  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.987  -1.998  -0.298  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3   54   55                                             
CONECT    3    2    4   56   57                                             
CONECT    4    3    5   58   59                                             
CONECT    5    4    6   60   61                                             
CONECT    6    5    7   62                                                  
CONECT    7    6    8   63                                                  
CONECT    8    7    9   64   65                                             
CONECT    9    8   10   66                                                  
CONECT   10    9   11   67                                                  
CONECT   11   10   12   68   69                                             
CONECT   12   11   13   70   71                                             
CONECT   13   12   14   72   73                                             
CONECT   14   13   15   74   75                                             
CONECT   15   14   16   76   77                                             
CONECT   16   15   17   78   79                                             
CONECT   17   16   18   80   81                                             
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   50   82                                             
CONECT   22   21   23   40                                                  
CONECT   23   22   24   36                                                  
CONECT   24   23   25   83   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   25   27   36   87                                             
CONECT   27   26   28   29   88                                             
CONECT   28   27   89   90   91                                             
CONECT   29   27   30   92                                                  
CONECT   30   29   31   93                                                  
CONECT   31   30   32   33   94                                             
CONECT   32   31   95   96   97                                             
CONECT   33   31   34   35   98                                             
CONECT   34   33   99  100  101                                             
CONECT   35   33  102  103  104                                             
CONECT   36   26   37   38   23                                             
CONECT   37   36  105  106  107                                             
CONECT   38   36   39  108  109                                             
CONECT   39   38   40  110  111                                             
CONECT   40   39   41   22  112                                             
CONECT   41   40   42   43   48                                             
CONECT   42   41  113  114  115                                             
CONECT   43   41   44  116  117                                             
CONECT   44   43   45  118  119                                             
CONECT   45   44   46   47  120                                             
CONECT   46   45  121                                                       
CONECT   47   45   48  122  123                                             
CONECT   48   47   49   41   50                                             
CONECT   49   48   50                                                       
CONECT   50   49   21   48  124                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    2                                                            
CONECT   55    2                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    4                                                            
CONECT   60    5                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   15                                                            
CONECT   78   16                                                            
CONECT   79   16                                                            
CONECT   80   17                                                            
CONECT   81   17                                                            
CONECT   82   21                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   38                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   40                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   42                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   44                                                            
CONECT  119   44                                                            
CONECT  120   45                                                            
CONECT  121   46                                                            
CONECT  122   47                                                            
CONECT  123   47                                                            
CONECT  124   50                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  256    0
END

RDKit          3D

124128  0  0  0  0  0  0  0  0999 V2000
   12.9322    0.8364    3.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534    0.0406    3.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6974   -0.0619    2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2704    1.3368    2.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2047    1.3074    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    0.6046    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5460   -0.4597    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -1.0555   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5970   -1.1126   -1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859   -0.6468   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756    0.1115   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1060   -0.5388   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.8044   -2.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.4626   -3.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    0.3064   -4.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518   -0.2510   -4.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    0.4310   -4.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.4566   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    1.3013   -2.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270   -0.6140   -2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.7452   -0.8612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2297   -0.7494   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785    0.3321   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    1.7792   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148    2.6018   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6368    1.6192   -1.0385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0060    2.0309   -1.2847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9022    3.2824   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9255    2.2577   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    3.4091    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5035    3.7270    1.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0315    5.0038    1.7954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8146    2.6958    2.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6525    2.1853    2.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6072    1.5584    1.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3547    0.3444   -0.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6194    0.4655    1.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762   -0.8327   -0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3342   -2.0886   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -2.0636   -0.8088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3232   -2.9315    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3947   -2.1764    1.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029   -4.1893    0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -5.2664    1.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -5.4461    0.6978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3008   -6.4086    1.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2013   -4.1500    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -3.1117    0.0381 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4563   -3.1765   -1.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154   -2.0759   -0.4956 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9304    0.7872    2.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8713    0.4844    3.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8194    1.8910    3.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1011   -1.0088    4.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3516    0.5204    4.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8285   -0.6394    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1341   -0.5132    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340    1.8803    1.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    1.9019    3.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8933    2.4153    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6379    1.1056    0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4366    1.0238    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6077   -0.9235    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165   -2.1758    0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2904   -0.7096   -0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2148   -1.6771   -2.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2689   -0.8558   -2.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.3931   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1374   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    0.1752   -0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143   -1.4673   -0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0635   -1.5887   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4957   -1.2062   -2.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    0.7794   -3.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0037    1.3351   -2.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -0.3707   -5.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8263    1.3238   -5.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -1.3787   -4.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -0.2234   -6.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -0.0237   -4.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    1.4780   -4.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    0.0490   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    1.9310    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196    2.0797   -1.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0270    2.9590    0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281    3.5021   -0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.4368   -2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4690    1.2822   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    2.9630   -3.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9003    3.5215   -2.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    4.1112   -1.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1336    1.4743    0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3562    4.1921   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4834    4.0245    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2038    4.9309    2.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5339    5.9032    1.4226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9313    5.1382    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5207    3.1543    2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6989    2.6845    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6242    1.0756    2.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7888    2.3605    4.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3230    0.5855    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5184    1.6262    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6897    1.6901    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0049    1.4556    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    0.3557    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2738   -0.3686    1.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071   -1.0334   -0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5233   -0.5060   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5825   -2.5109   -1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -2.8877   -0.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -2.5317   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165   -2.0535    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -2.7221    2.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.2048    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -4.6177   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -3.9478    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115   -4.9724    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -6.1970    1.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9049   -5.7667   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5874   -6.3898    2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325   -4.2904    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -3.8890    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865   -1.9984   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 26 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  1
 41 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  6
 49 50  1  0
 50 21  1  0
 40 22  1  0
 48 41  1  0
 36 23  1  0
 50 48  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 21 82  1  1
 24 83  1  0
 24 84  1  0
 25 85  1  0
 25 86  1  0
 26 87  1  6
 27 88  1  6
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 30 93  1  0
 31 94  1  6
 32 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  1
 34 99  1  0
 34100  1  0
 34101  1  0
 35102  1  0
 35103  1  0
 35104  1  0
 37105  1  0
 37106  1  0
 37107  1  0
 38108  1  0
 38109  1  0
 39110  1  0
 39111  1  0
 40112  1  6
 42113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 45120  1  6
 46121  1  0
 47122  1  0
 47123  1  0
 50124  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-Dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0,.0,.0,]octadec-11-en-10-yl (9Z,12Z)-octadeca-9,12-dienoic acid	Generator

Chemical Formula

C₄₆H₇₄O₄

Average Mass

691.0940 Da

Monoisotopic Mass

690.55871 Da

IUPAC Name

(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-en-10-yl (9Z,12Z)-octadeca-9,12-dienoate

Traditional Name

(1S,2R,5S,7R,9S,10S,15R,16R)-15-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-5-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-11-en-10-yl (9Z,12Z)-octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1[C@@H]2O[C@@]22C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@H](CCC3=C12)[C@H](C)\C=C\[C@H](C)C(C)C

InChI Identifier

InChI=1S/C46H74O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h12-13,15-16,24-25,33-37,39,42-43,47H,8-11,14,17-23,26-32H2,1-7H3/b13-12-,16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1

InChI Key

MGFBXSWNQHWTJQ-SPHUGTQJSA-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
Hericium	NPAtlas	25437304
Hericium erinaceus	LOTUS Database	35616633

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	9.96	ALOGPS
logP	12.02	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	15.16	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.06 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	211.59 m³·mol⁻¹	ChemAxon
Polarizability	87.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013576

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58133362

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101893614

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Erinarol B (NP0013519)

MOL for NP0013519 (Erinarol B)

3D MOL for NP0013519 (Erinarol B)

3D SDF for NP0013519 (Erinarol B)

3D-SDF for NP0013519 (Erinarol B)

PDB for NP0013519 (Erinarol B)

3D PDB for NP0013519 (Erinarol B)

SMILES for NP0013519 (Erinarol B)

INCHI for NP0013519 (Erinarol B)

Structure for NP0013519 (Erinarol B)

3D Structure for NP0013519 (Erinarol B)