view test-data/dhfr_3d.sdf @ 1:65316a9205f5 draft default tip

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit d1d0ec4ebc97b2274b18a0aab99f41addd5357ae"
author bgruening
date Mon, 27 Jul 2020 11:33:10 -0400
parents ad2b25cca758
children
line wrap: on
line source

1-pyrimethamine
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M  END
>  <Name>
1-125357

>  <Family>
A

>  <PC_uM>
0.5

>  <TG_uM>
0.056

>  <RL_uM>
0.088

>  <set>
1

$$$$
1-125358
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 38 40  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-125358

>  <Family>
A

>  <PC_uM>
13.5

>  <TG_uM>
0.11

>  <RL_uM>
1.28

>  <set>
1

$$$$
1-125359
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-125359

>  <Family>
A

>  <PC_uM>
3.9

>  <TG_uM>
0.054

>  <RL_uM>
0.113

>  <set>
0

$$$$
1-125850
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 44 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-125850

>  <Family>
A

>  <PC_uM>
12.8

>  <TG_uM>
0.86

>  <RL_uM>
2.06

>  <set>
2

$$$$
1-211797
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 28 29  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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  2 13  1  0  0  0
  3  4  2  0  0  0
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M  END
>  <Name>
1-211797

>  <Family>
A

>  <PC_uM>
490

>  <TG_uM>
>100

>  <RL_uM>
188

>  <set>
1

$$$$
1-211804
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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    4.7721    2.7808    0.0240 Cl  0  0  0  0  0  0
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 16 19  1  0  0  0
M  END
>  <Name>
1-211804

>  <Family>
A

>  <PC_uM>
>42

>  <TG_uM>
>42

>  <RL_uM>
>42

>  <set>
2

$$$$
1-212329
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.1980    1.4047    1.7629 N   0  0  0  0  0  0
   -3.0628    0.1100    1.4767 C   0  0  0  0  0  0
   -1.9199   -0.4608    1.1030 N   0  0  0  0  0  0
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M  CHG  2  24   1  26  -1
M  END
>  <Name>
1-212329

>  <Family>
A

>  <PC_uM>
17.000000

>  <TG_uM>
1.490000

>  <RL_uM>
1.060000

>  <set>
1

$$$$
1-302325
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 32 33  0  0  0  0  0  0  0  0999 V2000
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   -3.1890   -1.0708    0.4416 C   0  0  0  0  0  0
   -2.1933   -1.8189   -0.0321 N   0  0  0  0  0  0
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    4.5427    2.8338   -0.8171 Cl  0  0  0  0  0  0
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  3  4  2  0  0  0
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  8 21  1  0  0  0
  9 10  2  0  0  0
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 20 32  1  0  0  0
M  CHG  2  16   1  18  -1
M  END
>  <Name>
1-302325

>  <Family>
A

>  <PC_uM>
0.850000

>  <TG_uM>
0.013000

>  <RL_uM>
0.015000

>  <set>
1

$$$$
1-319947
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 32 33  0  0  0  0  0  0  0  0999 V2000
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   -3.5010   -1.6681    0.8705 C   0  0  0  0  0  0
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    2.2073    1.2196    1.5556 C   0  0  0  0  0  0
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    1.4732    2.0980   -0.5912 C   0  0  0  0  0  0
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   -4.6634   -2.3752    0.9494 N   0  0  0  0  0  0
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    3.8387    3.0138    0.2872 Cl  0  0  0  0  0  0
    0.0292   -2.3698   -1.6326 C   0  0  0  0  0  0
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  8 21  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
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 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
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M  CHG  2  19   1  20  -1
M  END
>  <Name>
1-319947

>  <Family>
A

>  <PC_uM>
1.330000

>  <TG_uM>
0.690000

>  <RL_uM>
0.330000

>  <set>
2

$$$$
1-319949
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.1839   -1.5055   -1.1301 N   0  0  0  0  0  0
   -4.2213   -2.7456   -0.6454 C   0  0  0  0  0  0
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M  CHG  2  18   1  20  -1
M  END
>  <Name>
1-319949

>  <Family>
A

>  <PC_uM>
5.050000

>  <TG_uM>
0.430000

>  <RL_uM>
0.900000

>  <set>
1

$$$$
1-330463
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  CHG  1  18   1
M  END
>  <Name>
1-330463

>  <Family>
A

>  <PC_uM>
0.190000

>  <TG_uM>
0.023000

>  <RL_uM>
0.032000

>  <set>
1

$$$$
1-330465
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-330465

>  <Family>
A

>  <PC_uM>
2.800000

>  <TG_uM>
0.310000

>  <RL_uM>
18.900000

>  <set>
0

$$$$
1-372950
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-372950

>  <Family>
A

>  <PC_uM>
10.600000

>  <TG_uM>
1.600000

>  <RL_uM>
3.500000

>  <set>
1

$$$$
1-372955
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 45 47  0  0  0  0  0  0  0  0999 V2000
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M  END
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1-372955

>  <Family>
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$$$$
1-382035
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M  CHG  2  26   1  28  -1
M  END
>  <Name>
1-382035

>  <Family>
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>  <PC_uM>
1.600000

>  <TG_uM>
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>  <RL_uM>
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>  <set>
1

$$$$
1-382036
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M  END
>  <Name>
1-382036

>  <Family>
A

>  <PC_uM>
3.600000

>  <TG_uM>
0.015000

>  <RL_uM>
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>  <set>
2

$$$$
1-382042
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
1-382042

>  <Family>
A

>  <PC_uM>
5.700000

>  <TG_uM>
0.170000

>  <RL_uM>
0.079000

>  <set>
0

$$$$
1-382046
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  CHG  2  18   1  20  -1
M  END
>  <Name>
1-382046

>  <Family>
A

>  <PC_uM>
1.030000

>  <TG_uM>
0.019000

>  <RL_uM>
0.025000

>  <set>
2

$$$$
1-400654
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 42 43  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-400654

>  <Family>
A

>  <PC_uM>
1.400000

>  <TG_uM>
N/A

>  <RL_uM>
0.280000

>  <set>
1

$$$$
2-4
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
2-4

>  <Family>
A

>  <PC_uM>
0.170000

>  <TG_uM>
0.690000

>  <RL_uM>
19.400000

>  <set>
1

$$$$
2-11a
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
2-11a

>  <Family>
A

>  <PC_uM>
5.180000

>  <TG_uM>
0.520000

>  <RL_uM>
1.380000

>  <set>
0

$$$$
2-11c
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 46 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
2-11c

>  <Family>
A

>  <PC_uM>
3.530000

>  <TG_uM>
0.370000

>  <RL_uM>
0.150000

>  <set>
0

$$$$
2-11g
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 36 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
2-11g

>  <Family>
A

>  <PC_uM>
24.800000

>  <TG_uM>
0.280000

>  <RL_uM>
0.380000

>  <set>
1

$$$$
2-21c
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 52 55  0  0  0  0  0  0  0  0999 V2000
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M  CHG  1  18   1
M  END
>  <Name>
2-21c

>  <Family>
A

>  <PC_uM>
13.500000

>  <TG_uM>
1.380000

>  <RL_uM>
3.300000

>  <set>
2

$$$$
2-23a
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 44 46  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
2-23a

>  <Family>
A

>  <PC_uM>
10.800000

>  <TG_uM>
0.510000

>  <RL_uM>
4.100000

>  <set>
2

$$$$
2-23b
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 Structure written by MMmdl.
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M  END
>  <Name>
2-23b

>  <Family>
A

>  <PC_uM>
1.300000

>  <TG_uM>
0.080000

>  <RL_uM>
0.990000

>  <set>
1

$$$$
2-24a
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
2-24a

>  <Family>
A

>  <PC_uM>
0.120000

>  <TG_uM>
0.070000

>  <RL_uM>
0.630000

>  <set>
1

$$$$
2-24b
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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 31 32  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END
>  <Name>
2-24b

>  <Family>
A

>  <PC_uM>
1.070000

>  <TG_uM>
0.020000

>  <RL_uM>
0.090000

>  <set>
2

$$$$
3-5-benzoprim
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.5220   -0.6868   -0.6191 N   0  0  0  0  0  0
   -5.7211   -1.8457    0.0067 C   0  0  0  0  0  0
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   -4.2643   -0.2115   -0.6680 C   0  0  0  0  0  0
   -1.8183   -0.3059   -0.1133 C   0  0  0  0  0  0
   -0.9048   -0.7062   -1.0931 C   0  0  0  0  0  0
    0.3983   -0.1650   -1.1186 C   0  0  0  0  0  0
    0.8533    0.7869   -0.1906 C   0  0  0  0  0  0
   -0.0949    1.1707    0.7788 C   0  0  0  0  0  0
   -1.3959    0.6445    0.8204 C   0  0  0  0  0  0
   -6.9882   -2.3381    0.0517 N   0  0  0  0  0  0
   -4.1315    1.0139   -1.2962 N   0  0  0  0  0  0
    2.0888    1.3974   -0.1012 N   0  0  0  0  0  0
   -2.3476   -2.5228    2.7459 C   0  0  0  0  0  0
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  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
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  8 28  1  0  0  0
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 25 26  2  0  0  0
 25 27  1  0  0  0
M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-5-benzoprim

>  <Family>
A

>  <PC_uM>
1.030000

>  <TG_uM>
0.019000

>  <RL_uM>
0.025000

>  <set>
0

$$$$
3-6-MBP
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4082   -1.1458   -0.3352 N   0  0  0  0  0  0
   -5.3442   -2.4569   -0.1069 C   0  0  0  0  0  0
   -4.2140   -3.1247    0.1198 N   0  0  0  0  0  0
   -3.0538   -2.4204    0.1227 C   0  0  0  0  0  0
   -3.0103   -1.0456   -0.1049 C   0  0  0  0  0  0
   -4.2523   -0.4573   -0.3484 C   0  0  0  0  0  0
   -1.7623   -0.2688   -0.1000 C   0  0  0  0  0  0
   -1.0189   -0.0931   -1.2742 C   0  0  0  0  0  0
    0.1610    0.6663   -1.2425 C   0  0  0  0  0  0
    0.6557    1.2624   -0.0710 C   0  0  0  0  0  0
   -0.1029    1.0746    1.0941 C   0  0  0  0  0  0
   -1.2914    0.3288    1.0794 C   0  0  0  0  0  0
   -6.5077   -3.1615   -0.0994 N   0  0  0  0  0  0
   -4.3908    0.9051   -0.5478 N   0  0  0  0  0  0
    1.8353    2.0223   -0.0469 N   0  0  0  0  0  0
   -1.5571   -3.3554    1.9148 C   0  0  0  0  0  0
   -1.8179   -3.2373    0.4201 C   0  0  0  0  0  0
    2.9113    1.4792    0.8043 C   0  0  0  0  0  0
    4.2722    1.9667    0.3513 C   0  0  0  0  0  0
    5.0526    2.7839    1.1835 C   0  0  0  0  0  0
    6.3086    3.2275    0.7648 C   0  0  0  0  0  0
    6.7985    2.8592   -0.4869 C   0  0  0  0  0  0
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    0.6146    1.8127   -3.1885 O   0  5  0  0  0  0
    1.6027    3.4699    0.0250 C   0  0  0  0  0  0
   -1.3551   -0.5388   -2.2089 H   0  0  0  0  0  0
    0.2170    1.5192    2.0357 H   0  0  0  0  0  0
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   -0.6676   -3.9676    2.0961 H   0  0  0  0  0  0
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   -1.3943   -2.3762    2.3749 H   0  0  0  0  0  0
   -0.9383   -2.8286   -0.0880 H   0  0  0  0  0  0
   -1.9572   -4.2429    0.0041 H   0  0  0  0  0  0
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    4.6859    3.0818    2.1653 H   0  0  0  0  0  0
    6.9061    3.8607    1.4177 H   0  0  0  0  0  0
    7.7773    3.2069   -0.8126 H   0  0  0  0  0  0
    6.4168    1.7571   -2.2991 H   0  0  0  0  0  0
    4.1912    0.9652   -1.5662 H   0  0  0  0  0  0
    2.5233    4.0234   -0.1837 H   0  0  0  0  0  0
    1.2455    3.7632    1.0187 H   0  0  0  0  0  0
    0.8644    3.7865   -0.7207 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
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 10 15  1  0  0  0
 11 12  2  0  0  0
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 12 31  1  0  0  0
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 14 35  1  0  0  0
 15 18  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
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 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 25 26  2  0  0  0
 25 27  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-6-MBP

>  <Family>
A

>  <PC_uM>
1.600000

>  <TG_uM>
0.091000

>  <RL_uM>
0.003200

>  <set>
0

$$$$
3-8
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 32 33  0  0  0  0  0  0  0  0999 V2000
   -3.0765    0.1894    0.7507 N   0  0  0  0  0  0
   -3.1774   -1.0994    0.4291 C   0  0  0  0  0  0
   -2.1740   -1.8358   -0.0470 N   0  0  0  0  0  0
   -0.9726   -1.2330   -0.2210 C   0  0  0  0  0  0
   -0.7619    0.1115    0.0882 C   0  0  0  0  0  0
   -1.8777    0.7785    0.5952 C   0  0  0  0  0  0
    0.5345    0.7781   -0.1056 C   0  0  0  0  0  0
    1.5021    0.7798    0.9100 C   0  0  0  0  0  0
    2.7304    1.4218    0.6963 C   0  0  0  0  0  0
    3.0301    2.0603   -0.5054 C   0  0  0  0  0  0
    2.0670    2.0606   -1.5155 C   0  0  0  0  0  0
    0.8323    1.4283   -1.3163 C   0  0  0  0  0  0
   -4.3834   -1.7062    0.5946 N   0  0  0  0  0  0
   -1.8467    2.1262    0.9060 N   0  0  0  0  0  0
    4.5410    2.8338   -0.8225 Cl  0  0  0  0  0  0
   -0.2335   -3.5330   -1.0743 C   0  0  0  0  0  0
    0.1500   -2.0878   -0.7766 C   0  0  0  0  0  0
    3.6950    1.4011    1.7685 N   0  3  0  0  0  0
    3.8667    2.4514    2.4122 O   0  0  0  0  0  0
    4.2739    0.3241    1.9978 O   0  5  0  0  0  0
    1.3016    0.2879    1.8605 H   0  0  0  0  0  0
    2.2640    2.5488   -2.4680 H   0  0  0  0  0  0
    0.0980    1.4466   -2.1221 H   0  0  0  0  0  0
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    0.6299   -4.0772   -1.4705 H   0  0  0  0  0  0
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  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  2  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 17 32  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
M  CHG  2  18   1  20  -1
M  END
>  <Name>
3-8

>  <Family>
A

>  <PC_uM>
0.850000

>  <TG_uM>
0.013000

>  <RL_uM>
0.015000

>  <set>
0

$$$$
3-9
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 50 52  0  0  0  0  0  0  0  0999 V2000
   -6.5233   -0.3049    0.9380 N   0  0  0  0  0  0
   -6.8242   -1.4273    0.2871 C   0  0  0  0  0  0
   -5.9398   -2.1718   -0.3758 N   0  0  0  0  0  0
   -4.6500   -1.7560   -0.3962 C   0  0  0  0  0  0
   -4.2305   -0.5966    0.2579 C   0  0  0  0  0  0
   -5.2385    0.0925    0.9338 C   0  0  0  0  0  0
   -2.8354   -0.1340    0.2411 C   0  0  0  0  0  0
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-9

>  <Family>
A

>  <PC_uM>
0.270000

>  <TG_uM>
0.001800

>  <RL_uM>
0.002900

>  <set>
1

$$$$
3-10
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-10

>  <Family>
A

>  <PC_uM>
0.270000

>  <TG_uM>
0.003100

>  <RL_uM>
0.003800

>  <set>
0

$$$$
3-14
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-14

>  <Family>
A

>  <PC_uM>
0.460000

>  <TG_uM>
0.007400

>  <RL_uM>
0.006800

>  <set>
0

$$$$
3-17
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 64 67  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-17

>  <Family>
A

>  <PC_uM>
0.950000

>  <TG_uM>
0.014000

>  <RL_uM>
0.015000

>  <set>
2

$$$$
3-22
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-22

>  <Family>
A

>  <PC_uM>
0.930000

>  <TG_uM>
0.015000

>  <RL_uM>
0.016000

>  <set>
1

$$$$
3-25
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-25

>  <Family>
A

>  <PC_uM>
0.530000

>  <TG_uM>
0.003700

>  <RL_uM>
0.007500

>  <set>
0

$$$$
3-26
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 Structure written by MMmdl.
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-26

>  <Family>
A

>  <PC_uM>
0.580000

>  <TG_uM>
0.004300

>  <RL_uM>
0.006000

>  <set>
0

$$$$
3-28
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 64 67  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-28

>  <Family>
A

>  <PC_uM>
2.200000

>  <TG_uM>
0.140000

>  <RL_uM>
0.270000

>  <set>
2

$$$$
3-27
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 57 59  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-27

>  <Family>
A

>  <PC_uM>
1.300000

>  <TG_uM>
0.007900

>  <RL_uM>
0.008900

>  <set>
0

$$$$
4-4a
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 40 41  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-4a

>  <Family>
A

>  <PC_uM>
2.800000

>  <TG_uM>
0.310000

>  <RL_uM>
18.900000

>  <set>
0

$$$$
4-4b
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 41 42  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-4b

>  <Family>
A

>  <PC_uM>
10.600000

>  <TG_uM>
N/A

>  <RL_uM>
3.500000

>  <set>
0

$$$$
4-4c
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 37 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-4c

>  <Family>
A

>  <PC_uM>
4.600000

>  <TG_uM>
N/A

>  <RL_uM>
2.300000

>  <set>
1

$$$$
4-10a
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 43 44  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10a

>  <Family>
A

>  <PC_uM>
14.100000

>  <TG_uM>
N/A

>  <RL_uM>
202.000000

>  <set>
1

$$$$
4-10b
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 46 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10b

>  <Family>
A

>  <PC_uM>
10.200000

>  <TG_uM>
N/A

>  <RL_uM>
>4

>  <set>
0

$$$$
4-10c
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
4-10c

>  <Family>
A

>  <PC_uM>
2.800000

>  <TG_uM>
N/A

>  <RL_uM>
1.800000

>  <set>
0

$$$$
4-10d
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
4-10d

>  <Family>
A

>  <PC_uM>
18.200000

>  <TG_uM>
N/A

>  <RL_uM>
17.300000

>  <set>
1

$$$$
4-10e
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 Structure written by MMmdl.
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>  <Name>
4-10e

>  <Family>
A

>  <PC_uM>
29.300000

>  <TG_uM>
N/A

>  <RL_uM>
17.700000

>  <set>
0

$$$$
4-10f
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 58 59  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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 27 55  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
M  END
>  <Name>
4-10f

>  <Family>
A

>  <PC_uM>
>11

>  <TG_uM>
N/A

>  <RL_uM>
>11

>  <set>
0

$$$$
4-10g
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 44 46  0  0  0  0  0  0  0  0999 V2000
   -4.5742   -0.5044   -1.0562 N   0  0  0  0  0  0
   -4.7179   -1.7215   -0.5342 C   0  0  0  0  0  0
   -3.8479   -2.2874    0.3010 N   0  0  0  0  0  0
   -2.7451   -1.5741    0.6432 C   0  0  0  0  0  0
   -2.4997   -0.2917    0.1539 C   0  0  0  0  0  0
   -3.4704    0.1902   -0.7259 C   0  0  0  0  0  0
   -1.3143    0.4958    0.5232 C   0  0  0  0  0  0
   -0.0875    0.2988   -0.1342 C   0  0  0  0  0  0
    1.0596    1.0331    0.2135 C   0  0  0  0  0  0
    0.9572    2.0027    1.2219 C   0  0  0  0  0  0
   -0.2555    2.2164    1.8806 C   0  0  0  0  0  0
   -1.3820    1.4671    1.5327 C   0  0  0  0  0  0
   -5.8254   -2.4350   -0.8725 N   0  0  0  0  0  0
   -3.3994    1.4602   -1.2706 N   0  0  0  0  0  0
    2.3190    2.9645    1.6827 Cl  0  0  0  0  0  0
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 24 43  1  0  0  0
 24 44  1  0  0  0
M  END
>  <Name>
4-10g

>  <Family>
A

>  <PC_uM>
>11

>  <TG_uM>
N/A

>  <RL_uM>
>11

>  <set>
1

$$$$
4-10h
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 47 49  0  0  0  0  0  0  0  0999 V2000
   -4.5214   -0.3229   -0.1720 N   0  0  0  0  0  0
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   -3.3734    0.3374    0.0653 C   0  0  0  0  0  0
   -1.0850    0.5464    1.0765 C   0  0  0  0  0  0
    0.0576    0.3633    0.2785 C   0  0  0  0  0  0
    1.2507    1.0616    0.5317 C   0  0  0  0  0  0
    1.2805    1.9812    1.5904 C   0  0  0  0  0  0
    0.1523    2.1810    2.3886 C   0  0  0  0  0  0
   -1.0210    1.4676    2.1323 C   0  0  0  0  0  0
   -5.7836   -2.2413    0.0568 N   0  0  0  0  0  0
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 25 46  1  0  0  0
 25 47  1  0  0  0
M  END
>  <Name>
4-10h

>  <Family>
A

>  <PC_uM>
40.400000

>  <TG_uM>
N/A

>  <RL_uM>
66.800000

>  <set>
0

$$$$
4-10i
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 49 51  0  0  0  0  0  0  0  0999 V2000
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   -3.4696    0.3757    0.0652 C   0  0  0  0  0  0
   -1.1644    0.5104    1.0503 C   0  0  0  0  0  0
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    1.1794    0.9436    0.4706 C   0  0  0  0  0  0
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    0.1476    2.1033    2.3409 C   0  0  0  0  0  0
   -1.0533    1.4305    2.1031 C   0  0  0  0  0  0
   -5.9701   -2.1152    0.1030 N   0  0  0  0  0  0
   -3.3934    1.6650   -0.4311 N   0  0  0  0  0  0
    2.7168    2.7298    1.8561 Cl  0  0  0  0  0  0
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M  END
>  <Name>
4-10i

>  <Family>
A

>  <PC_uM>
8.500000

>  <TG_uM>
N/A

>  <RL_uM>
16.200000

>  <set>
1

$$$$
4-10j
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 48 50  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10j

>  <Family>
A

>  <PC_uM>
3.300000

>  <TG_uM>
N/A

>  <RL_uM>
7.200000

>  <set>
0

$$$$
4-10k
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 45 47  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10k

>  <Family>
A

>  <PC_uM>
1.700000

>  <TG_uM>
N/A

>  <RL_uM>
26.300000

>  <set>
1

$$$$
4-10l
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 44 45  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10l

>  <Family>
A

>  <PC_uM>
3.500000

>  <TG_uM>
N/A

>  <RL_uM>
27.900000

>  <set>
0

$$$$
4-10m
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 47 48  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10m

>  <Family>
A

>  <PC_uM>
11.500000

>  <TG_uM>
N/A

>  <RL_uM>
27.000000

>  <set>
1

$$$$
4-10n
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 50 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10n

>  <Family>
A

>  <PC_uM>
2.500000

>  <TG_uM>
N/A

>  <RL_uM>
0.440000

>  <set>
0

$$$$
4-10o
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 53 54  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10o

>  <Family>
A

>  <PC_uM>
4.900000

>  <TG_uM>
N/A

>  <RL_uM>
10.300000

>  <set>
0

$$$$
4-10p
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 54 56  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10p

>  <Family>
A

>  <PC_uM>
0.260000

>  <TG_uM>
N/A

>  <RL_uM>
7.000000

>  <set>
0

$$$$
4-10q
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
4-10q

>  <Family>
A

>  <PC_uM>
0.440000

>  <TG_uM>
N/A

>  <RL_uM>
5.000000

>  <set>
0

$$$$
4-10r
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 54 55  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10r

>  <Family>
A

>  <PC_uM>
0.910000

>  <TG_uM>
N/A

>  <RL_uM>
26.100000

>  <set>
0

$$$$
4-10s
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 49 51  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
4-10s

>  <Family>
A

>  <PC_uM>
0.570000

>  <TG_uM>
N/A

>  <RL_uM>
0.500000

>  <set>
2

$$$$
4-11
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
4-11

>  <Family>
A

>  <PC_uM>
5.000000

>  <TG_uM>
N/A

>  <RL_uM>
1.700000

>  <set>
2

$$$$
4-14a
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 Structure written by MMmdl.
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M  END
>  <Name>
4-14a

>  <Family>
A

>  <PC_uM>
0.170000

>  <TG_uM>
0.690000

>  <RL_uM>
19.400000

>  <set>
0

$$$$
5-10e
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M  END
>  <Name>
5-10e

>  <Family>
A

>  <PC_uM>
1.400000

>  <TG_uM>
0.080000

>  <RL_uM>
0.390000

>  <set>
0

$$$$
5-10f
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10f

>  <Family>
A

>  <PC_uM>
0.860000

>  <TG_uM>
0.378000

>  <RL_uM>
0.845000

>  <set>
0

$$$$
5-10g
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 71 73  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10g

>  <Family>
A

>  <PC_uM>
1.500000

>  <TG_uM>
0.070000

>  <RL_uM>
0.450000

>  <set>
2

$$$$
5-10h
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 59 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10h

>  <Family>
A

>  <PC_uM>
92.000000

>  <TG_uM>
7.800000

>  <RL_uM>
14.900000

>  <set>
0

$$$$
5-10i
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
5-10i

>  <Family>
A

>  <PC_uM>
2.220000

>  <TG_uM>
1.250000

>  <RL_uM>
3.870000

>  <set>
0

$$$$
5-10j
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 59 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10j

>  <Family>
A

>  <PC_uM>
1.910000

>  <TG_uM>
4.400000

>  <RL_uM>
3.830000

>  <set>
0

$$$$
5-10k
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 59 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10k

>  <Family>
A

>  <PC_uM>
4.700000

>  <TG_uM>
6.100000

>  <RL_uM>
8.400000

>  <set>
0

$$$$
5-10l
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
5-10l

>  <Family>
A

>  <PC_uM>
0.580000

>  <TG_uM>
1.160000

>  <RL_uM>
1.290000

>  <set>
0

$$$$
5-10m
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 59 61  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10m

>  <Family>
A

>  <PC_uM>
0.940000

>  <TG_uM>
0.800000

>  <RL_uM>
1.800000

>  <set>
0

$$$$
5-10n
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 62 64  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10n

>  <Family>
A

>  <PC_uM>
11.080000

>  <TG_uM>
0.830000

>  <RL_uM>
11.230000

>  <set>
0

$$$$
5-10o
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 62 64  0  0  0  0  0  0  0  0999 V2000
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 30 31  1  0  0  0
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 33 58  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END
>  <Name>
5-10o

>  <Family>
A

>  <PC_uM>
5.290000

>  <TG_uM>
5.390000

>  <RL_uM>
5.800000

>  <set>
0

$$$$
5-10p
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.0799   -0.7998   -3.2383 N   0  0  0  0  0  0
   -6.6292   -1.3462   -2.1546 C   0  0  0  0  0  0
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   -4.2292   -0.0858   -1.8667 C   0  0  0  0  0  0
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   -2.9629    0.6531   -1.7219 C   0  0  0  0  0  0
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   -0.5462    2.0872   -1.5227 C   0  0  0  0  0  0
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 23 32  2  0  0  0
 23 33  1  0  0  0
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 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 34  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 30 31  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 34 62  1  0  0  0
M  END
>  <Name>
5-10p

>  <Family>
A

>  <PC_uM>
1.700000

>  <TG_uM>
0.630000

>  <RL_uM>
3.850000

>  <set>
0

$$$$
5-10q
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 62 64  0  0  0  0  0  0  0  0999 V2000
   -6.0986   -0.8015   -3.2331 N   0  0  0  0  0  0
   -6.6314   -1.3822   -2.1585 C   0  0  0  0  0  0
   -6.0799   -1.3629   -0.9467 N   0  0  0  0  0  0
   -4.9125   -0.6908   -0.7879 C   0  0  0  0  0  0
   -4.2777   -0.0360   -1.8447 C   0  0  0  0  0  0
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   -0.6261    2.1900   -1.4775 C   0  0  0  0  0  0
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M  END
>  <Name>
5-10q

>  <Family>
A

>  <PC_uM>
1.350000

>  <TG_uM>
2.540000

>  <RL_uM>
6.620000

>  <set>
0

$$$$
5-10r
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 61 63  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  34   1  36  -1
M  END
>  <Name>
5-10r

>  <Family>
A

>  <PC_uM>
1.300000

>  <TG_uM>
0.830000

>  <RL_uM>
1.610000

>  <set>
0

$$$$
5-10t
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10t

>  <Family>
A

>  <PC_uM>
0.053000

>  <TG_uM>
0.200000

>  <RL_uM>
0.280000

>  <set>
0

$$$$
5-10u
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10u

>  <Family>
A

>  <PC_uM>
0.590000

>  <TG_uM>
1.050000

>  <RL_uM>
0.620000

>  <set>
0

$$$$
5-10v
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 58 60  0  0  0  0  0  0  0  0999 V2000
   -5.1006   -0.7844   -3.0193 N   0  0  0  0  0  0
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M  END
>  <Name>
5-10v

>  <Family>
A

>  <PC_uM>
3.460000

>  <TG_uM>
0.640000

>  <RL_uM>
6.190000

>  <set>
0

$$$$
5-10s
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 61 63  0  0  0  0  0  0  0  0999 V2000
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M  CHG  2  34   1  36  -1
M  END
>  <Name>
5-10s

>  <Family>
A

>  <PC_uM>
1.210000

>  <TG_uM>
85.000000

>  <RL_uM>
3.330000

>  <set>
0

$$$$
5-12b
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
5-12b

>  <Family>
A

>  <PC_uM>
0.680000

>  <TG_uM>
2.010000

>  <RL_uM>
7.350000

>  <set>
1

$$$$
5-12c
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 57 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-12c

>  <Family>
A

>  <PC_uM>
0.480000

>  <TG_uM>
1.790000

>  <RL_uM>
4.670000

>  <set>
0

$$$$
5-12d
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 57 59  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-12d

>  <Family>
A

>  <PC_uM>
1.090000

>  <TG_uM>
1.470000

>  <RL_uM>
6.440000

>  <set>
0

$$$$
5-10a
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
5-10a

>  <Family>
A

>  <PC_uM>
1.300000

>  <TG_uM>
0.700000

>  <RL_uM>
3.300000

>  <set>
0

$$$$
5-10b
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 65 67  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10b

>  <Family>
A

>  <PC_uM>
1.200000

>  <TG_uM>
0.660000

>  <RL_uM>
3.700000

>  <set>
0

$$$$
5-10c
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10c

>  <Family>
A

>  <PC_uM>
0.850000

>  <TG_uM>
0.220000

>  <RL_uM>
0.690000

>  <set>
0

$$$$
5-10d
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 63 65  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
5-10d

>  <Family>
A

>  <PC_uM>
2.100000

>  <TG_uM>
0.440000

>  <RL_uM>
2.100000

>  <set>
0

$$$$
1-3075
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 34 35  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-3075

>  <Family>
B

>  <PC_uM>
>52

>  <TG_uM>
>52

>  <RL_uM>
>52

>  <set>
2

$$$$
1-3077
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 31 32  0  0  0  0  0  0  0  0999 V2000
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 16 30  1  0  0  0
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M  END
>  <Name>
1-3077

>  <Family>
B

>  <PC_uM>
0.154000

>  <TG_uM>
0.002200

>  <RL_uM>
0.029000

>  <set>
2

$$$$
1-5205
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 37 38  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-5205

>  <Family>
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>  <PC_uM>
>20

>  <TG_uM>
N/A

>  <RL_uM>
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>  <set>
1

$$$$
1-96642
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
1-96642

>  <Family>
B

>  <PC_uM>
0.720000

>  <TG_uM>
N/A

>  <RL_uM>
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>  <set>
1

$$$$
1-104124
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
1-104124

>  <Family>
B

>  <PC_uM>
0.360000

>  <TG_uM>
0.016000

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$$$$
1-104129
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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>  <set>
0

$$$$
1-109832
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
1-109832

>  <Family>
B

>  <PC_uM>
0.170000

>  <TG_uM>
0.030000

>  <RL_uM>
0.160000

>  <set>
1

$$$$
1-109834
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
1-109834

>  <Family>
B

>  <PC_uM>
1.400000

>  <TG_uM>
0.270000

>  <RL_uM>
0.250000

>  <set>
2

$$$$
1-112529
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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M  END
>  <Name>
1-112529

>  <Family>
B

>  <PC_uM>
0.470000

>  <TG_uM>
0.011000

>  <RL_uM>
0.041000

>  <set>
1

$$$$
1-113220
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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1-115928
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>  <Name>
1-115928

>  <Family>
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1.600000

>  <TG_uM>
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1

$$$$
1-118213
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M  END
>  <Name>
1-118213

>  <Family>
B

>  <PC_uM>
1.000000

>  <TG_uM>
0.026000

>  <RL_uM>
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>  <set>
1

$$$$
1-122059
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 Structure written by MMmdl.
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M  END
>  <Name>
1-122059

>  <Family>
B

>  <PC_uM>
0.340000

>  <TG_uM>
N/A

>  <RL_uM>
0.027000

>  <set>
2

$$$$
1-127153
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 Structure written by MMmdl.
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M  END
>  <Name>
1-127153

>  <Family>
B

>  <PC_uM>
0.310000

>  <TG_uM>
0.026000

>  <RL_uM>
0.020000

>  <set>
1

$$$$
1-127752
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 47 49  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Name>
1-127752

>  <Family>
B

>  <PC_uM>
0.430000

>  <TG_uM>
0.010000

>  <RL_uM>
0.041000

>  <set>
2

$$$$
1-127753
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
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