comp001
  SciTegic12152313193D

 66 69  0  0  0  0            999 V2000
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> <Name>
comp001

> <IC50>
7,66

$$$$
comp002
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp002

> <IC50>
1,19

$$$$
comp003
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp003

> <IC50>
12,5

$$$$
comp004
  SciTegic12152313193D

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> <Name>
comp004

> <IC50>
1,56

$$$$
comp005
  SciTegic12152313193D

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> <Name>
comp005

> <IC50>
2,93

$$$$
comp006
  SciTegic12152313193D

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> <Name>
comp006

> <IC50>
3

$$$$
comp007
  SciTegic12152313193D

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M  END
> <Name>
comp007

> <IC50>
9,4

$$$$
comp008
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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> <Name>
comp008

> <IC50>
25

$$$$
comp009
  SciTegic12152313193D

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> <Name>
comp009

> <IC50>
50

$$$$
comp010
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp010

> <IC50>
4,7

$$$$
comp011
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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> <Name>
comp011

> <IC50>
25

$$$$
comp012
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp012

> <IC50>
3,13

$$$$
comp013
  SciTegic12152313193D

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> <Name>
comp013

> <IC50>
6,25

$$$$
comp014
  SciTegic12152313193D

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> <Name>
comp014

> <IC50>
6,25

$$$$
comp015
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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> <Name>
comp015

> <IC50>
1,56

$$$$
comp016
  SciTegic12152313193D

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> <Name>
comp016

> <IC50>
2,4

$$$$
comp017
  SciTegic12152313193D

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> <Name>
comp017

> <IC50>
1,56

$$$$
comp018
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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> <Name>
comp018

> <IC50>
6,25

$$$$
comp019
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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> <Name>
comp019

> <IC50>
6,25

$$$$
comp020
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp020

> <IC50>
1,56

$$$$
comp021
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp021

> <IC50>
6,25

$$$$
comp022
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp022

> <IC50>
3,13

$$$$
comp023
  SciTegic12152313193D

 73 77  0  0  0  0            999 V2000
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> <Name>
comp023

> <IC50>
19

$$$$
comp024
  SciTegic12152313193D

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> <Name>
comp024

> <IC50>
3,13

$$$$
comp025
  SciTegic12152313193D

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> <Name>
comp025

> <IC50>
1,56

$$$$
comp027
  SciTegic12152313193D

 70 74  0  0  0  0            999 V2000
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> <Name>
comp027

> <IC50>
9,4

$$$$
comp029
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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M  END
> <Name>
comp029

> <IC50>
4,7

$$$$
comp030
  SciTegic12152313193D

 73 77  0  0  0  0            999 V2000
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M  END
> <Name>
comp030

> <IC50>
50

$$$$
comp031
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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M  END
> <Name>
comp031

> <IC50>
1,56

$$$$
comp032
  SciTegic12152313193D

 73 77  0  0  0  0            999 V2000
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M  END
> <Name>
comp032

> <IC50>
6,25

$$$$
comp033
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp033

> <IC50>
1,56

$$$$
comp034
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp034

> <IC50>
1,56

$$$$
comp035
  SciTegic12152313193D

 73 77  0  0  0  0            999 V2000
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> <Name>
comp035

> <IC50>
12,5

$$$$
comp036
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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> <Name>
comp036

> <IC50>
19

$$$$
comp037
  SciTegic12152313193D

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> <Name>
comp037

> <IC50>
12,5

$$$$
comp038
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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M  END
> <Name>
comp038

> <IC50>
3,13

$$$$
comp039
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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M  END
> <Name>
comp039

> <IC50>
1,56

$$$$
comp040
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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M  END
> <Name>
comp040

> <IC50>
2,3

$$$$
comp041
  SciTegic12152313193D

 73 77  0  0  0  0            999 V2000
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> <Name>
comp041

> <IC50>
1,56

$$$$
comp042
  SciTegic12152313193D

 73 77  0  0  0  0            999 V2000
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M  END
> <Name>
comp042

> <IC50>
3,13

$$$$
comp043
  SciTegic12152313193D

 72 76  0  0  0  0            999 V2000
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M  END
> <Name>
comp043

> <IC50>
9,4

$$$$
comp044
  SciTegic12152313193D

 73 77  0  0  0  0            999 V2000
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> <Name>
comp044

> <IC50>
6,25

$$$$
comp045
  SciTegic12152313193D

 70 74  0  0  0  0            999 V2000
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> <Name>
comp045

> <IC50>
9,4

$$$$
comp046
  SciTegic12152313193D

 73 77  0  0  0  0            999 V2000
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> <Name>
comp046

> <IC50>
3,13

$$$$
comp047
  SciTegic12152313193D

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> <Name>
comp047

> <IC50>
4,7

$$$$
comp048
  SciTegic12152313193D

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M  END
> <Name>
comp048

> <IC50>
3,13

$$$$
comp050
  SciTegic12152313193D

 68 72  0  0  0  0            999 V2000
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M  END
> <Name>
comp050

> <IC50>
6,25

$$$$
comp051
  SciTegic12152313193D

 65 69  0  0  0  0            999 V2000
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M  END
> <Name>
comp051

> <IC50>
3,13

$$$$
comp054
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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 33 68  1  0
 34 69  1  0
M  END
> <Name>
comp054

> <IC50>
19

$$$$
comp058
  SciTegic12152313193D

 64 68  0  0  0  0            999 V2000
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  1  2  2  0
  1  3  1  0
  2  5  1  0
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 27 32  1  0
 29 30  1  0
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 26 59  1  0
 27 60  1  0
 27 61  1  0
 31 62  1  0
 32 63  1  0
 32 64  1  0
M  CHG  1  32   1
M  END
> <Name>
comp058

> <IC50>
0.83

$$$$
comp059
  SciTegic12152313193D

 57 60  0  0  0  0            999 V2000
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 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp059

> <IC50>
1,02

$$$$
comp060
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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 29 30  1  0
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 25 61  1  0
 32 62  1  0
 32 63  1  0
M  CHG  1  32   1
M  END
> <Name>
comp060

> <IC50>
0.24

$$$$
comp061
  SciTegic12152313193D

 61 64  0  0  0  0            999 V2000
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  1  3  1  0
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 15 39  1  0
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 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 28 59  1  0
 29 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp061

> <IC50>
4,39

$$$$
comp062
  SciTegic12152313193D

 61 64  0  0  0  0            999 V2000
    2.1641   -0.1667   -6.8295 C   0  0  0  0  0  0  0  0  0  1  0  0
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   -0.8239    0.5718   -4.4727 H   0  0  0  0  0  0  0  0  0 35  0  0
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  1  3  1  0
  1  9  2  0
  2  4  2  0
  2  9  1  0
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  4 10  1  0
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  5 12  1  0
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  7  8  1  0
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 24 56  1  0
 24 57  1  0
 28 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
M  CHG  1  29   1
M  END
> <Name>
comp062

> <IC50>
1,82

$$$$
comp063
  SciTegic12152313193D

 57 60  0  0  0  0            999 V2000
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    2.1303   -0.7034   -5.5065 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.0185   -5.9766    6.8401 C   0  0  0  0  0  0  0  0  0  3  0  0
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  1  4  1  0
  1  9  2  0
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  1 30  1  0
  2 31  1  0
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 22 52  1  0
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 23 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp063

> <IC50>
0.011

$$$$
comp064
  SciTegic12152313193D

 65 68  0  0  0  0            999 V2000
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    0.8032    3.1539   -9.5816 H   0  0  0  0  0  0  0  0  0 49  0  0
    0.4986    3.4311   -7.8524 H   0  0  0  0  0  0  0  0  0 50  0  0
   -0.5000    2.2716   -8.7554 H   0  0  0  0  0  0  0  0  0 51  0  0
    2.5336    2.0431  -10.0455 H   0  0  0  0  0  0  0  0  0 52  0  0
    2.5218    0.3316   -9.5655 H   0  0  0  0  0  0  0  0  0 53  0  0
    3.5040    1.5017   -8.6580 H   0  0  0  0  0  0  0  0  0 54  0  0
   -2.2070    0.5336    5.2709 H   0  0  0  0  0  0  0  0  0 55  0  0
   -1.4776   -0.9107    4.5027 H   0  0  0  0  0  0  0  0  0 56  0  0
   -0.4406    0.2942    5.3110 H   0  0  0  0  0  0  0  0  0 57  0  0
    3.3558   -2.1858    3.6725 H   0  0  0  0  0  0  0  0  0 58  0  0
    1.7486   -1.5556    3.9739 H   0  0  0  0  0  0  0  0  0 59  0  0
   -0.3171   -1.7693   -3.4571 H   0  0  0  0  0  0  0  0  0 60  0  0
    1.3270   -2.3904   -3.6086 H   0  0  0  0  0  0  0  0  0 61  0  0
    2.4033   -4.1605    2.4871 H   0  0  0  0  0  0  0  0  0 62  0  0
    0.7567   -3.5663    2.7701 H   0  0  0  0  0  0  0  0  0 63  0  0
    0.5240    0.1472   -2.3013 H   0  0  0  0  0  0  0  0  0 64  0  0
    2.1531   -0.4662   -2.4558 H   0  0  0  0  0  0  0  0  0 65  0  0
  1  4  1  0
  1  9  2  0
  2  5  2  0
  2  9  1  0
  3  6  2  0
  3 11  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
  7  8  1  0
  7 10  2  0
  8 26  2  0
  9 24  1  0
 10 12  1  0
 10 23  1  0
 11 12  2  0
 11 26  1  0
 12 27  1  0
 13 30  1  0
 14 27  2  0
 14 31  1  0
 15 17  1  0
 15 19  1  0
 16 18  1  0
 16 19  1  0
 17 28  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 30  1  0
 22 31  1  0
 23 25  1  0
 24 29  1  0
 25 28  1  0
  1 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 25 63  1  0
 29 64  1  0
 29 65  1  0
M  CHG  1  29   1
M  END
> <Name>
comp064

> <IC50>
0.067

$$$$
comp065
  SciTegic12152313193D

 60 63  0  0  0  0            999 V2000
    0.0322    0.3622   -5.1479 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.0185   -5.9766    6.8401 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.2301    1.0993   -6.3102 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0290   -6.2559    5.9288 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.2517   -3.0103    6.0390 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.2180   -3.7544    7.1979 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.9761   -0.9007   -5.6798 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.9173   -0.6585   -4.8194 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.2621   -3.2895    5.1276 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.0789   -4.9839    6.5899 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.2018   -4.2823    5.3777 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.3198    0.7786   -7.1036 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.0628   -5.5118    4.7699 C   0  0  0  0  0  0  0  0  0 13  0  0
    0.8629   -0.6749    0.0562 C   0  0  0  0  0  0  0  0  0 14  0  0
    2.0413   -2.5835   -1.0646 C   0  0  0  0  0  0  0  0  0 15  0  0
    0.7638   -1.5320    1.3193 C   0  0  0  0  0  0  0  0  0 16  0  0
    1.9045   -3.3772    0.2359 C   0  0  0  0  0  0  0  0  0 17  0  0
    0.9291   -1.5439   -1.2001 C   0  0  0  0  0  0  0  0  0 18  0  0
    2.6682    1.1214   -9.0324 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.0280   -4.9561    2.6686 C   0  0  0  0  0  0  0  0  0 20  0  0
    2.3157   -2.4871    3.8508 C   0  0  0  0  0  0  0  0  0 21  0  0
    0.7311   -1.4724   -3.5716 C   0  0  0  0  0  0  0  0  0 22  0  0
    1.7998   -3.2601    2.6395 C   0  0  0  0  0  0  0  0  0 23  0  0
    2.1065   -4.7283    7.4870 N   0  0  0  0  0  0  0  0  0 24  0  0
    2.2009   -0.2060   -6.8175 N   0  0  0  0  0  0  0  0  0 25  0  0
    4.1743   -4.5379    4.4806 N   0  0  0  0  0  0  0  0  0 26  0  0
    1.8803   -2.4838    1.4023 N   0  0  0  0  0  0  0  0  0 27  0  0
    1.1209   -0.7374   -2.3796 N   0  3  0  0  0  0  0  0  0 28  0  0
    1.5360    1.4907   -8.2542 O   0  0  0  0  0  0  0  0  0 29  0  0
    6.0435   -5.7556    3.8456 O   0  0  0  0  0  0  0  0  0 30  0  0
   -0.8133    0.5898   -4.5046 H   0  0  0  0  0  0  0  0  0 31  0  0
    3.9699   -6.5509    7.7628 H   0  0  0  0  0  0  0  0  0 32  0  0
   -0.4513    1.8986   -6.5803 H   0  0  0  0  0  0  0  0  0 33  0  0
    5.7590   -7.0314    6.1307 H   0  0  0  0  0  0  0  0  0 34  0  0
    0.5134   -2.2381    5.8539 H   0  0  0  0  0  0  0  0  0 35  0  0
    0.4547   -3.5859    7.9500 H   0  0  0  0  0  0  0  0  0 36  0  0
    2.6990   -1.6845   -5.4755 H   0  0  0  0  0  0  0  0  0 37  0  0
   -0.0167   -0.0258   -0.0065 H   0  0  0  0  0  0  0  0  0 38  0  0
    1.7357   -0.0192    0.1205 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.0256   -2.1082   -1.1075 H   0  0  0  0  0  0  0  0  0 40  0  0
    1.9878   -3.2743   -1.9128 H   0  0  0  0  0  0  0  0  0 41  0  0
    0.7270   -0.8909    2.2098 H   0  0  0  0  0  0  0  0  0 42  0  0
   -0.1848   -2.0822    1.2810 H   0  0  0  0  0  0  0  0  0 43  0  0
    0.9660   -3.9438    0.1889 H   0  0  0  0  0  0  0  0  0 44  0  0
    2.7180   -4.1098    0.3192 H   0  0  0  0  0  0  0  0  0 45  0  0
   -0.0366   -2.0785   -1.3065 H   0  0  0  0  0  0  0  0  0 46  0  0
    2.7278    1.7606   -9.9166 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.5795    0.0741   -9.3321 H   0  0  0  0  0  0  0  0  0 48  0  0
    3.5708    1.2508   -8.4305 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.8558   -5.2483    2.0179 H   0  0  0  0  0  0  0  0  0 50  0  0
    6.1198   -3.9019    2.9419 H   0  0  0  0  0  0  0  0  0 51  0  0
    5.0824   -5.1136    2.1444 H   0  0  0  0  0  0  0  0  0 52  0  0
    3.3558   -2.1858    3.6725 H   0  0  0  0  0  0  0  0  0 53  0  0
    1.7486   -1.5556    3.9739 H   0  0  0  0  0  0  0  0  0 54  0  0
   -0.3171   -1.7693   -3.4571 H   0  0  0  0  0  0  0  0  0 55  0  0
    1.3270   -2.3904   -3.6086 H   0  0  0  0  0  0  0  0  0 56  0  0
    2.4033   -4.1605    2.4871 H   0  0  0  0  0  0  0  0  0 57  0  0
    0.7567   -3.5663    2.7701 H   0  0  0  0  0  0  0  0  0 58  0  0
    0.5240    0.1472   -2.3013 H   0  0  0  0  0  0  0  0  0 59  0  0
    2.1531   -0.4662   -2.4558 H   0  0  0  0  0  0  0  0  0 60  0  0
  1  3  1  0
  1  8  2  0
  2  4  2  0
  2 10  1  0
  3 12  2  0
  4 13  1  0
  5  6  1  0
  5  9  2  0
  6 24  2  0
  7  8  1  0
  7 25  2  0
  8 22  1  0
  9 11  1  0
  9 21  1  0
 10 11  2  0
 10 24  1  0
 11 26  1  0
 12 25  1  0
 12 29  1  0
 13 26  2  0
 13 30  1  0
 14 16  1  0
 14 18  1  0
 15 17  1  0
 15 18  1  0
 16 27  1  0
 17 27  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 23  1  0
 22 28  1  0
 23 27  1  0
  1 31  1  0
  2 32  1  0
  3 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 28 59  1  0
 28 60  1  0
M  CHG  1  28   1
M  END
> <Name>
comp065

> <IC50>
0.34

$$$$
comp066
  SciTegic12152313193D

 57 60  0  0  0  0            999 V2000
   -0.1230    0.1412   -5.2927 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.1304   -0.7035   -5.5064 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.0185   -5.9766    6.8401 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.0498    0.8960   -6.4528 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.3032    0.0513   -6.6667 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0290   -6.2559    5.9288 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.2517   -3.0103    6.0390 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.2180   -3.7544    7.1979 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.9173   -0.6585   -4.8194 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.2621   -3.2895    5.1276 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.0789   -4.9839    6.5899 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.2018   -4.2823    5.3777 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.2629    0.8510   -7.1399 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.0628   -5.5118    4.7699 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.8629   -0.6749    0.0562 C   0  0  0  0  0  0  0  0  0 15  0  0
    2.0413   -2.5835   -1.0646 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.7638   -1.5320    1.3193 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.9045   -3.3772    0.2359 C   0  0  0  0  0  0  0  0  0 18  0  0
    0.9291   -1.5439   -1.2001 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.0280   -4.9561    2.6686 C   0  0  0  0  0  0  0  0  0 20  0  0
    2.3157   -2.4871    3.8508 C   0  0  0  0  0  0  0  0  0 21  0  0
    0.7311   -1.4724   -3.5716 C   0  0  0  0  0  0  0  0  0 22  0  0
    1.7998   -3.2601    2.6395 C   0  0  0  0  0  0  0  0  0 23  0  0
    2.1065   -4.7283    7.4870 N   0  0  0  0  0  0  0  0  0 24  0  0
    4.1743   -4.5379    4.4806 N   0  0  0  0  0  0  0  0  0 25  0  0
    1.8803   -2.4838    1.4023 N   0  0  0  0  0  0  0  0  0 26  0  0
    1.1209   -0.7374   -2.3796 N   0  3  0  0  0  0  0  0  0 27  0  0
    6.0435   -5.7556    3.8456 O   0  0  0  0  0  0  0  0  0 28  0  0
    1.4758    1.7821   -8.5711 Cl  0  0  0  0  0  0  0  0  0 29  0  0
   -1.0711    0.1817   -4.7629 H   0  0  0  0  0  0  0  0  0 30  0  0
    2.9458   -1.3242   -5.1445 H   0  0  0  0  0  0  0  0  0 31  0  0
    3.9699   -6.5509    7.7628 H   0  0  0  0  0  0  0  0  0 32  0  0
   -0.7698    1.5142   -6.8099 H   0  0  0  0  0  0  0  0  0 33  0  0
    3.2541    0.0064   -7.1915 H   0  0  0  0  0  0  0  0  0 34  0  0
    5.7590   -7.0314    6.1307 H   0  0  0  0  0  0  0  0  0 35  0  0
    0.5134   -2.2381    5.8539 H   0  0  0  0  0  0  0  0  0 36  0  0
    0.4547   -3.5859    7.9500 H   0  0  0  0  0  0  0  0  0 37  0  0
   -0.0167   -0.0258   -0.0065 H   0  0  0  0  0  0  0  0  0 38  0  0
    1.7357   -0.0192    0.1205 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.0256   -2.1082   -1.1075 H   0  0  0  0  0  0  0  0  0 40  0  0
    1.9878   -3.2743   -1.9128 H   0  0  0  0  0  0  0  0  0 41  0  0
    0.7270   -0.8909    2.2098 H   0  0  0  0  0  0  0  0  0 42  0  0
   -0.1848   -2.0822    1.2810 H   0  0  0  0  0  0  0  0  0 43  0  0
    0.9660   -3.9438    0.1889 H   0  0  0  0  0  0  0  0  0 44  0  0
    2.7180   -4.1098    0.3192 H   0  0  0  0  0  0  0  0  0 45  0  0
   -0.0366   -2.0785   -1.3065 H   0  0  0  0  0  0  0  0  0 46  0  0
    6.8558   -5.2483    2.0179 H   0  0  0  0  0  0  0  0  0 47  0  0
    6.1198   -3.9019    2.9419 H   0  0  0  0  0  0  0  0  0 48  0  0
    5.0824   -5.1136    2.1444 H   0  0  0  0  0  0  0  0  0 49  0  0
    3.3558   -2.1858    3.6725 H   0  0  0  0  0  0  0  0  0 50  0  0
    1.7486   -1.5556    3.9739 H   0  0  0  0  0  0  0  0  0 51  0  0
   -0.3171   -1.7693   -3.4571 H   0  0  0  0  0  0  0  0  0 52  0  0
    1.3270   -2.3904   -3.6086 H   0  0  0  0  0  0  0  0  0 53  0  0
    2.4033   -4.1605    2.4871 H   0  0  0  0  0  0  0  0  0 54  0  0
    0.7567   -3.5663    2.7701 H   0  0  0  0  0  0  0  0  0 55  0  0
    0.5240    0.1472   -2.3013 H   0  0  0  0  0  0  0  0  0 56  0  0
    2.1531   -0.4662   -2.4558 H   0  0  0  0  0  0  0  0  0 57  0  0
  1  4  1  0
  1  9  2  0
  2  5  2  0
  2  9  1  0
  3  6  2  0
  3 11  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
  7  8  1  0
  7 10  2  0
  8 24  2  0
  9 22  1  0
 10 12  1  0
 10 21  1  0
 11 12  2  0
 11 24  1  0
 12 25  1  0
 13 29  1  0
 14 25  2  0
 14 28  1  0
 15 17  1  0
 15 19  1  0
 16 18  1  0
 16 19  1  0
 17 26  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 21 23  1  0
 22 27  1  0
 23 26  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp066

> <IC50>
0.035

$$$$
comp067
  SciTegic12152313193D

 57 60  0  0  0  0            999 V2000
   -0.1228    0.1422   -5.2915 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.1302   -0.7032   -5.5068 C   0  0  0  0  0  0  0  0  0  2  0  0
    4.0185   -5.9766    6.8401 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.0502    0.8984   -6.4507 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.3032    0.0530   -6.6661 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.0290   -6.2559    5.9288 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.2517   -3.0103    6.0390 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.2180   -3.7544    7.1979 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.9173   -0.6585   -4.8194 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.2621   -3.2895    5.1276 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.0789   -4.9839    6.5899 C   0  0  0  0  0  0  0  0  0 11  0  0
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    1.2631    0.8538   -7.1380 C   0  0  0  0  0  0  0  0  0 13  0  0
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    1.4968    1.8790   -8.7083 Br  0  0  0  0  0  0  0  0  0 29  0  0
   -1.0713    0.1831   -4.7625 H   0  0  0  0  0  0  0  0  0 30  0  0
    2.9464   -1.3235   -5.1459 H   0  0  0  0  0  0  0  0  0 31  0  0
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   -0.7701    1.5180   -6.8044 H   0  0  0  0  0  0  0  0  0 33  0  0
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    5.7590   -7.0314    6.1307 H   0  0  0  0  0  0  0  0  0 35  0  0
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   -0.0167   -0.0258   -0.0065 H   0  0  0  0  0  0  0  0  0 38  0  0
    1.7357   -0.0192    0.1205 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.0256   -2.1082   -1.1075 H   0  0  0  0  0  0  0  0  0 40  0  0
    1.9878   -3.2743   -1.9128 H   0  0  0  0  0  0  0  0  0 41  0  0
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    2.7180   -4.1098    0.3192 H   0  0  0  0  0  0  0  0  0 45  0  0
   -0.0366   -2.0785   -1.3065 H   0  0  0  0  0  0  0  0  0 46  0  0
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    6.1198   -3.9019    2.9419 H   0  0  0  0  0  0  0  0  0 48  0  0
    5.0824   -5.1136    2.1444 H   0  0  0  0  0  0  0  0  0 49  0  0
    3.3558   -2.1858    3.6725 H   0  0  0  0  0  0  0  0  0 50  0  0
    1.7486   -1.5556    3.9739 H   0  0  0  0  0  0  0  0  0 51  0  0
   -0.3171   -1.7693   -3.4571 H   0  0  0  0  0  0  0  0  0 52  0  0
    1.3270   -2.3904   -3.6086 H   0  0  0  0  0  0  0  0  0 53  0  0
    2.4033   -4.1605    2.4871 H   0  0  0  0  0  0  0  0  0 54  0  0
    0.7567   -3.5663    2.7701 H   0  0  0  0  0  0  0  0  0 55  0  0
    0.5240    0.1472   -2.3013 H   0  0  0  0  0  0  0  0  0 56  0  0
    2.1531   -0.4662   -2.4558 H   0  0  0  0  0  0  0  0  0 57  0  0
  1  4  1  0
  1  9  2  0
  2  5  2  0
  2  9  1  0
  3  6  2  0
  3 11  1  0
  4 13  2  0
  5 13  1  0
  6 14  1  0
  7  8  1  0
  7 10  2  0
  8 24  2  0
  9 22  1  0
 10 12  1  0
 10 21  1  0
 11 12  2  0
 11 24  1  0
 12 25  1  0
 13 29  1  0
 14 25  2  0
 14 28  1  0
 15 17  1  0
 15 19  1  0
 16 18  1  0
 16 19  1  0
 17 26  1  0
 18 26  1  0
 19 27  1  0
 20 28  1  0
 21 23  1  0
 22 27  1  0
 23 26  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
  7 36  1  0
  8 37  1  0
 15 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 27 56  1  0
 27 57  1  0
M  CHG  1  27   1
M  END
> <Name>
comp067

> <IC50>
0.007

$$$$
comp068
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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    3.5632   -4.1604    5.4678 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.4806   -4.9282    6.6087 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.0606   -4.7036    4.2923 C   0  0  0  0  0  0  0  0  0  9  0  0
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    3.1396   -3.8782    3.0316 C   0  0  0  0  0  0  0  0  0 23  0  0
   -0.1357   -0.1416   -2.8028 C   0  0  0  0  0  0  0  0  0 24  0  0
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    0.9924   -8.2192    1.9712 O   0  0  0  0  0  0  0  0  0 32  0  0
    0.2008    3.0244   -9.0383 H   0  0  0  0  0  0  0  0  0 33  0  0
    1.2460    4.7613   -7.6324 H   0  0  0  0  0  0  0  0  0 34  0  0
   -0.5966    0.8923   -8.0431 H   0  0  0  0  0  0  0  0  0 35  0  0
    1.8420   -8.5304    6.3823 H   0  0  0  0  0  0  0  0  0 36  0  0
    1.5229    4.4187   -5.1784 H   0  0  0  0  0  0  0  0  0 37  0  0
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   -0.0167   -0.0258   -0.0065 H   0  0  0  0  0  0  0  0  0 41  0  0
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   -0.1848   -2.0822    1.2810 H   0  0  0  0  0  0  0  0  0 46  0  0
    0.9660   -3.9438    0.1889 H   0  0  0  0  0  0  0  0  0 47  0  0
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    1.5011   -1.3528   -3.1680 H   0  0  0  0  0  0  0  0  0 63  0  0
  1  2  1  0
  1  3  2  0
  2  5  2  0
  3 11  1  0
  4  6  2  0
  4 10  1  0
  5 13  1  0
  6 14  1  0
  7  8  1  0
  7  9  2  0
  8 26  2  0
  9 12  1  0
  9 23  1  0
 10 12  2  0
 10 26  1  0
 11 13  2  0
 11 28  1  0
 12 27  1  0
 13 29  1  0
 14 27  2  0
 14 32  1  0
 15 24  1  0
 15 28  2  0
 15 29  1  0
 16 18  1  0
 16 20  1  0
 17 19  1  0
 17 20  1  0
 18 30  1  0
 19 30  1  0
 20 31  1  0
 21 29  1  0
 22 32  1  0
 23 25  1  0
 24 31  1  0
 25 30  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
  7 39  1  0
  8 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
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 21 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 31 62  1  0
 31 63  1  0
M  CHG  1  31   1
M  END
> <Name>
comp068

> <IC50>
1,6

$$$$
comp069
  SciTegic12152313193D

 64 68  0  0  0  0            999 V2000
    4.0185   -5.9766    6.8401 C   0  0  0  0  0  0  0  0  0  1  0  0
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 32 63  1  0
 32 64  1  0
M  CHG  1  32   1
M  END
> <Name>
comp069

> <IC50>
0.51

$$$$
comp070
  SciTegic12152313193D

 64 68  0  0  0  0            999 V2000
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 32 63  1  0
 32 64  1  0
M  CHG  1  32   1
M  END
> <Name>
comp070

> <IC50>
0.33

$$$$
comp071
  SciTegic12152313193D

 63 66  0  0  0  0            999 V2000
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 23 61  1  0
 29 62  1  0
 29 63  1  0
M  CHG  1  29   1
M  END
> <Name>
comp071

> <IC50>
0.16

$$$$
comp072
  SciTegic12152313193D

 65 68  0  0  0  0            999 V2000
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    2.2621   -3.2895    5.1276 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.0789   -4.9839    6.5899 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.2018   -4.2823    5.3777 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.2604    0.8507   -7.1404 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.1865    1.1137   -6.2899 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.0628   -5.5118    4.7699 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.8629   -0.6749    0.0562 C   0  0  0  0  0  0  0  0  0 15  0  0
    2.0413   -2.5835   -1.0646 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.7638   -1.5320    1.3193 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.9045   -3.3772    0.2359 C   0  0  0  0  0  0  0  0  0 18  0  0
    0.9291   -1.5439   -1.2001 C   0  0  0  0  0  0  0  0  0 19  0  0
   -1.7703    2.3098   -5.6604 C   0  0  0  0  0  0  0  0  0 20  0  0
    6.0280   -4.9561    2.6686 C   0  0  0  0  0  0  0  0  0 21  0  0
    2.3157   -2.4871    3.8508 C   0  0  0  0  0  0  0  0  0 22  0  0
    0.7311   -1.4724   -3.5716 C   0  0  0  0  0  0  0  0  0 23  0  0
    1.7998   -3.2601    2.6395 C   0  0  0  0  0  0  0  0  0 24  0  0
    2.0632    0.9321   -9.3778 C   0  0  0  0  0  0  0  0  0 25  0  0
    2.1065   -4.7283    7.4870 N   0  0  0  0  0  0  0  0  0 26  0  0
    4.1743   -4.5379    4.4806 N   0  0  0  0  0  0  0  0  0 27  0  0
    1.8803   -2.4838    1.4023 N   0  0  0  0  0  0  0  0  0 28  0  0
    1.1209   -0.7374   -2.3796 N   0  3  0  0  0  0  0  0  0 29  0  0
   -0.7007    2.1054   -6.5816 O   0  0  0  0  0  0  0  0  0 30  0  0
    1.4391    1.5806   -8.2769 O   0  0  0  0  0  0  0  0  0 31  0  0
    6.0435   -5.7556    3.8456 O   0  0  0  0  0  0  0  0  0 32  0  0
    1.5759    1.4952  -10.5135 F   0  0  0  0  0  0  0  0  0 33  0  0
    3.3925    1.1975   -9.3557 F   0  0  0  0  0  0  0  0  0 34  0  0
    2.6980   -1.7133   -5.4374 H   0  0  0  0  0  0  0  0  0 35  0  0
    3.9699   -6.5509    7.7628 H   0  0  0  0  0  0  0  0  0 36  0  0
    3.0015   -0.3767   -7.4884 H   0  0  0  0  0  0  0  0  0 37  0  0
    5.7590   -7.0314    6.1307 H   0  0  0  0  0  0  0  0  0 38  0  0
    0.5134   -2.2381    5.8539 H   0  0  0  0  0  0  0  0  0 39  0  0
   -0.8233    0.5657   -4.4683 H   0  0  0  0  0  0  0  0  0 40  0  0
    0.4547   -3.5859    7.9500 H   0  0  0  0  0  0  0  0  0 41  0  0
   -0.0167   -0.0258   -0.0065 H   0  0  0  0  0  0  0  0  0 42  0  0
    1.7357   -0.0192    0.1205 H   0  0  0  0  0  0  0  0  0 43  0  0
    3.0256   -2.1082   -1.1075 H   0  0  0  0  0  0  0  0  0 44  0  0
    1.9878   -3.2743   -1.9128 H   0  0  0  0  0  0  0  0  0 45  0  0
    0.7270   -0.8909    2.2098 H   0  0  0  0  0  0  0  0  0 46  0  0
   -0.1848   -2.0822    1.2810 H   0  0  0  0  0  0  0  0  0 47  0  0
    0.9660   -3.9438    0.1889 H   0  0  0  0  0  0  0  0  0 48  0  0
    2.7180   -4.1098    0.3192 H   0  0  0  0  0  0  0  0  0 49  0  0
   -0.0366   -2.0785   -1.3065 H   0  0  0  0  0  0  0  0  0 50  0  0
   -2.4031    3.1285   -6.0116 H   0  0  0  0  0  0  0  0  0 51  0  0
   -1.3629    2.5470   -4.6744 H   0  0  0  0  0  0  0  0  0 52  0  0
   -2.3641    1.3949   -5.5966 H   0  0  0  0  0  0  0  0  0 53  0  0
    6.8558   -5.2483    2.0179 H   0  0  0  0  0  0  0  0  0 54  0  0
    6.1198   -3.9019    2.9419 H   0  0  0  0  0  0  0  0  0 55  0  0
    5.0824   -5.1136    2.1444 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.3558   -2.1858    3.6725 H   0  0  0  0  0  0  0  0  0 57  0  0
    1.7486   -1.5556    3.9739 H   0  0  0  0  0  0  0  0  0 58  0  0
   -0.3171   -1.7693   -3.4571 H   0  0  0  0  0  0  0  0  0 59  0  0
    1.3270   -2.3904   -3.6086 H   0  0  0  0  0  0  0  0  0 60  0  0
    2.4033   -4.1605    2.4871 H   0  0  0  0  0  0  0  0  0 61  0  0
    0.7567   -3.5663    2.7701 H   0  0  0  0  0  0  0  0  0 62  0  0
    1.8738   -0.1461   -9.4133 H   0  0  0  0  0  0  0  0  0 63  0  0
    0.5240    0.1472   -2.3013 H   0  0  0  0  0  0  0  0  0 64  0  0
    2.1531   -0.4662   -2.4558 H   0  0  0  0  0  0  0  0  0 65  0  0
  1  3  1  0
  1  8  2  0
  2  4  2  0
  2 10  1  0
  3 12  2  0
  4 14  1  0
  5  7  1  0
  5  9  2  0
  6  8  1  0
  6 13  2  0
  7 26  2  0
  8 23  1  0
  9 11  1  0
  9 22  1  0
 10 11  2  0
 10 26  1  0
 11 27  1  0
 12 13  1  0
 12 31  1  0
 13 30  1  0
 14 27  2  0
 14 32  1  0
 15 17  1  0
 15 19  1  0
 16 18  1  0
 16 19  1  0
 17 28  1  0
 18 28  1  0
 19 29  1  0
 20 30  1  0
 21 32  1  0
 22 24  1  0
 23 29  1  0
 24 28  1  0
 25 31  1  0
 25 33  1  0
 25 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
  7 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 20 53  1  0
 21 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 29 64  1  0
 29 65  1  0
M  CHG  1  29   1
M  END
> <Name>
comp072

> <IC50>
0.35

$$$$
comp073
  SciTegic12152313193D

 62 65  0  0  0  0            999 V2000
    0.0164    0.3606   -5.1284 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.0185   -5.9766    6.8401 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.1908    1.1183   -6.2865 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.0290   -6.2559    5.9288 C   0  0  0  0  0  0  0  0  0  4  0  0
    1.2517   -3.0103    6.0390 C   0  0  0  0  0  0  0  0  0  5  0  0
    1.9925   -0.9201   -5.6686 C   0  0  0  0  0  0  0  0  0  6  0  0
    1.2180   -3.7544    7.1979 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.9173   -0.6585   -4.8194 C   0  0  0  0  0  0  0  0  0  8  0  0
    2.2621   -3.2895    5.1276 C   0  0  0  0  0  0  0  0  0  9  0  0
    3.0789   -4.9839    6.5899 C   0  0  0  0  0  0  0  0  0 10  0  0
    3.2018   -4.2823    5.3777 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.2660    0.8567   -7.1357 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.1669   -0.1625   -6.8268 C   0  0  0  0  0  0  0  0  0 13  0  0
    5.0628   -5.5118    4.7699 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.8629   -0.6749    0.0562 C   0  0  0  0  0  0  0  0  0 15  0  0
    2.0413   -2.5835   -1.0646 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.7638   -1.5320    1.3193 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.9045   -3.3772    0.2359 C   0  0  0  0  0  0  0  0  0 18  0  0
    0.9291   -1.5439   -1.2001 C   0  0  0  0  0  0  0  0  0 19  0  0
    6.0280   -4.9561    2.6686 C   0  0  0  0  0  0  0  0  0 20  0  0
    2.3157   -2.4871    3.8508 C   0  0  0  0  0  0  0  0  0 21  0  0
    0.7311   -1.4724   -3.5716 C   0  0  0  0  0  0  0  0  0 22  0  0
    1.7998   -3.2601    2.6395 C   0  0  0  0  0  0  0  0  0 23  0  0
    0.9600    2.9472   -8.2281 C   0  0  0  0  0  0  0  0  0 24  0  0
    2.1065   -4.7283    7.4870 N   0  0  0  0  0  0  0  0  0 25  0  0
    4.1743   -4.5379    4.4806 N   0  0  0  0  0  0  0  0  0 26  0  0
    1.8803   -2.4838    1.4023 N   0  0  0  0  0  0  0  0  0 27  0  0
    1.1209   -0.7374   -2.3796 N   0  3  0  0  0  0  0  0  0 28  0  0
    3.2203   -0.4278   -7.6488 O   0  0  0  0  0  0  0  0  0 29  0  0
    1.4252    1.6039   -8.2638 O   0  0  0  0  0  0  0  0  0 30  0  0
    6.0435   -5.7556    3.8456 O   0  0  0  0  0  0  0  0  0 31  0  0
    1.7421    3.6728   -9.0684 F   0  0  0  0  0  0  0  0  0 32  0  0
   -0.2973    2.9965   -8.7329 F   0  0  0  0  0  0  0  0  0 33  0  0
   -0.8231    0.5726   -4.4718 H   0  0  0  0  0  0  0  0  0 34  0  0
    3.9699   -6.5509    7.7628 H   0  0  0  0  0  0  0  0  0 35  0  0
   -0.5149    1.9104   -6.5213 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.7590   -7.0314    6.1307 H   0  0  0  0  0  0  0  0  0 37  0  0
    0.5134   -2.2381    5.8539 H   0  0  0  0  0  0  0  0  0 38  0  0
    2.6965   -1.7137   -5.4298 H   0  0  0  0  0  0  0  0  0 39  0  0
    0.4547   -3.5859    7.9500 H   0  0  0  0  0  0  0  0  0 40  0  0
   -0.0167   -0.0258   -0.0065 H   0  0  0  0  0  0  0  0  0 41  0  0
    1.7357   -0.0192    0.1205 H   0  0  0  0  0  0  0  0  0 42  0  0
    3.0256   -2.1082   -1.1075 H   0  0  0  0  0  0  0  0  0 43  0  0
    1.9878   -3.2743   -1.9128 H   0  0  0  0  0  0  0  0  0 44  0  0
    0.7270   -0.8909    2.2098 H   0  0  0  0  0  0  0  0  0 45  0  0
   -0.1848   -2.0822    1.2810 H   0  0  0  0  0  0  0  0  0 46  0  0
    0.9660   -3.9438    0.1889 H   0  0  0  0  0  0  0  0  0 47  0  0
    2.7180   -4.1098    0.3192 H   0  0  0  0  0  0  0  0  0 48  0  0
   -0.0366   -2.0785   -1.3065 H   0  0  0  0  0  0  0  0  0 49  0  0
    6.8558   -5.2483    2.0179 H   0  0  0  0  0  0  0  0  0 50  0  0
    6.1198   -3.9019    2.9419 H   0  0  0  0  0  0  0  0  0 51  0  0
    5.0824   -5.1136    2.1444 H   0  0  0  0  0  0  0  0  0 52  0  0
    3.3558   -2.1858    3.6725 H   0  0  0  0  0  0  0  0  0 53  0  0
    1.7486   -1.5556    3.9739 H   0  0  0  0  0  0  0  0  0 54  0  0
   -0.3171   -1.7693   -3.4571 H   0  0  0  0  0  0  0  0  0 55  0  0
    1.3270   -2.3904   -3.6086 H   0  0  0  0  0  0  0  0  0 56  0  0
    2.4033   -4.1605    2.4871 H   0  0  0  0  0  0  0  0  0 57  0  0
    0.7567   -3.5663    2.7701 H   0  0  0  0  0  0  0  0  0 58  0  0
    1.0059    3.3982   -7.2311 H   0  0  0  0  0  0  0  0  0 59  0  0
    0.5240    0.1472   -2.3013 H   0  0  0  0  0  0  0  0  0 60  0  0
    3.7465   -1.1612   -7.2933 H   0  0  0  0  0  0  0  0  0 61  0  0
    2.1531   -0.4662   -2.4558 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  3  1  0
  1  8  2  0
  2  4  2  0
  2 10  1  0
  3 12  2  0
  4 14  1  0
  5  7  1  0
  5  9  2  0
  6  8  1  0
  6 13  2  0
  7 25  2  0
  8 22  1  0
  9 11  1  0
  9 21  1  0
 10 11  2  0
 10 25  1  0
 11 26  1  0
 12 13  1  0
 12 30  1  0
 13 29  1  0
 14 26  2  0
 14 31  1  0
 15 17  1  0
 15 19  1  0
 16 18  1  0
 16 19  1  0
 17 27  1  0
 18 27  1  0
 19 28  1  0
 20 31  1  0
 21 23  1  0
 22 28  1  0
 23 27  1  0
 24 30  1  0
 24 32  1  0
 24 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 29 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp073

> <IC50>
0.33

$$$$
comp074
  SciTegic12152313193D

 57 60  0  0  0  0            999 V2000
   -0.1226    0.1418   -5.2924 C   0  0  0  0  0  0  0  0  0  1  0  0
    2.1305   -0.7036   -5.5063 C   0  0  0  0  0  0  0  0  0  2  0  0
    0.3055   -3.5968    8.1797 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.0507    0.8972   -6.4522 C   0  0  0  0  0  0  0  0  0  4  0  0
    2.3038    0.0517   -6.6661 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.6581   -2.6172    7.9767 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.2257   -4.2692    5.3308 C   0  0  0  0  0  0  0  0  0  7  0  0
    3.1614   -4.9901    6.5029 C   0  0  0  0  0  0  0  0  0  8  0  0
    0.9173   -0.6585   -4.8194 C   0  0  0  0  0  0  0  0  0  9  0  0
    2.2621   -3.2895    5.1276 C   0  0  0  0  0  0  0  0  0 10  0  0
    1.2953   -3.8385    7.2348 C   0  0  0  0  0  0  0  0  0 11  0  0
    1.2722   -3.0477    6.0725 C   0  0  0  0  0  0  0  0  0 12  0  0
    1.2639    0.8521   -7.1390 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.5940   -1.8963    6.8046 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.8629   -0.6749    0.0562 C   0  0  0  0  0  0  0  0  0 15  0  0
    2.0413   -2.5835   -1.0646 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.7638   -1.5320    1.3193 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.9045   -3.3772    0.2359 C   0  0  0  0  0  0  0  0  0 18  0  0
    0.9291   -1.5439   -1.2001 C   0  0  0  0  0  0  0  0  0 19  0  0
   -1.4094   -0.2102    5.3389 C   0  0  0  0  0  0  0  0  0 20  0  0
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    0.7311   -1.4724   -3.5716 C   0  0  0  0  0  0  0  0  0 22  0  0
    1.7998   -3.2601    2.6395 C   0  0  0  0  0  0  0  0  0 23  0  0
    2.2210   -4.7936    7.4508 N   0  0  0  0  0  0  0  0  0 24  0  0
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   -1.5259   -0.9216    6.5658 O   0  0  0  0  0  0  0  0  0 28  0  0
    1.4296    1.5753   -8.2543 F   0  0  0  0  0  0  0  0  0 29  0  0
   -1.0712    0.1841   -4.7637 H   0  0  0  0  0  0  0  0  0 30  0  0
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    0.2769   -4.1795    9.0980 H   0  0  0  0  0  0  0  0  0 32  0  0
   -0.7589    1.5198   -6.8208 H   0  0  0  0  0  0  0  0  0 33  0  0
    3.2483    0.0172   -7.2008 H   0  0  0  0  0  0  0  0  0 34  0  0
   -1.4277   -2.4344    8.7179 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.0024   -4.4660    4.6002 H   0  0  0  0  0  0  0  0  0 36  0  0
    3.8840   -5.7690    6.7220 H   0  0  0  0  0  0  0  0  0 37  0  0
   -0.0167   -0.0258   -0.0065 H   0  0  0  0  0  0  0  0  0 38  0  0
    1.7357   -0.0192    0.1205 H   0  0  0  0  0  0  0  0  0 39  0  0
    3.0256   -2.1082   -1.1075 H   0  0  0  0  0  0  0  0  0 40  0  0
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M  CHG  1  27   1
M  END
> <Name>
comp074

> <IC50>
0.55

$$$$
comp075
  SciTegic12152313193D

 59 62  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp075

> <IC50>
0.16

$$$$
comp077
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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M  CHG  1  27   1
M  END
> <Name>
comp077

> <IC50>
0.1

$$$$
comp078
  SciTegic12152313193D

 67 70  0  0  0  0            999 V2000
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 29 66  1  0
 29 67  1  0
M  CHG  1  29   1
M  END
> <Name>
comp078

> <IC50>
0.63

$$$$
comp079
  SciTegic12152313193D

 64 67  0  0  0  0            999 V2000
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 24 62  1  0
 26 63  1  0
 26 64  1  0
M  CHG  1  26   1
M  END
> <Name>
comp079

> <IC50>
0.77

$$$$
comp080
  SciTegic12152313193D

 58 61  0  0  0  0            999 V2000
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M  CHG  1  26   1
M  END
> <Name>
comp080

> <IC50>
0.36

$$$$
comp081
  SciTegic12152313193D

 55 58  0  0  0  0            999 V2000
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M  CHG  1  25   1
M  END
> <Name>
comp081

> <IC50>
0.95

$$$$
comp082
  SciTegic12152313193D

 55 58  0  0  0  0            999 V2000
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M  CHG  1  25   1
M  END
> <Name>
comp082

> <IC50>
2,1

$$$$
comp083
  SciTegic12152313193D

 58 62  0  0  0  0            999 V2000
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> <Name>
comp083

> <IC50>
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$$$$
comp084
  SciTegic12152313193D

 58 62  0  0  0  0            999 V2000
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M  CHG  1  26   1
M  END
> <Name>
comp084

> <IC50>
0.52

$$$$
comp085
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp085

> <IC50>
0.69

$$$$
comp086
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  27   1
M  END
> <Name>
comp086

> <IC50>
0.81

$$$$
comp087
  SciTegic12152313193D

 58 61  0  0  0  0            999 V2000
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 26 58  1  0
M  CHG  1  26   1
M  END
> <Name>
comp087

> <IC50>
0.22

$$$$
comp089
  SciTegic12152313193D

 65 70  0  0  0  0            999 V2000
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M  CHG  1  31   1
M  END
> <Name>
comp089

> <IC50>
1,1

$$$$
comp090
  SciTegic12152313193D

 60 64  0  0  0  0            999 V2000
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M  CHG  1  27   1
M  END
> <Name>
comp090

> <IC50>
0.03

$$$$
comp091
  SciTegic12152313193D

 54 57  0  0  0  0            999 V2000
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 25 53  1  0
 25 54  1  0
M  CHG  1  25   1
M  END
> <Name>
comp091

> <IC50>
0.04

$$$$
comp092
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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 28 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp092

> <IC50>
0.16

$$$$
comp093
  SciTegic12152313193D

 58 61  0  0  0  0            999 V2000
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 23 56  1  0
 26 57  1  0
 26 58  1  0
M  CHG  1  26   1
M  END
> <Name>
comp093

> <IC50>
0.3

$$$$
comp094
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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M  END
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comp094

> <IC50>
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$$$$
comp095
  SciTegic12152313193D

 58 62  0  0  0  0            999 V2000
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M  END
> <Name>
comp095

> <IC50>
0.07

$$$$
comp098
  SciTegic12152313193D

 64 69  0  0  0  0            999 V2000
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M  END
> <Name>
comp098

> <IC50>
0.32

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comp099
  SciTegic12152313193D

 63 68  0  0  0  0            999 V2000
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    0.9855   -2.4103   -2.1759 H   0  0  0  0  0  0  0  0  0 59  0  0
   -0.7678   -3.6707    0.0029 H   0  0  0  0  0  0  0  0  0 60  0  0
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  1  2  1  0
  1  7  2  0
  2 12  2  0
  3  9  2  0
  3 12  1  0
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  4 14  2  0
  5 11  1  0
  5 26  2  0
  6  8  2  0
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  7  8  1  0
  7  9  1  0
  8 13  1  0
  9 28  1  0
 10 11  2  0
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 11 33  1  0
 12 36  1  0
 13 15  1  0
 13 27  2  0
 14 23  1  0
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 17 33  1  0
 18 20  1  0
 18 34  1  0
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 23 29  1  0
 24 25  1  0
 25 28  1  0
 27 31  1  0
  1 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
 16 43  1  0
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 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 29 62  1  0
 29 63  1  0
M  CHG  1  29   1
M  END
> <Name>
comp099

> <IC50>
0.83

$$$$
comp100
  SciTegic12152313193D

 59 62  0  0  0  0            999 V2000
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   -2.5681    4.0302    3.4529 C   0  0  0  0  0  0  0  0  0  2  0  0
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   -1.0435    6.3559    3.2300 C   0  0  0  0  0  0  0  0  0  4  0  0
   -3.1186    5.2617    3.8080 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.5512   -7.7622    0.5471 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.5396   -4.1839   -1.3143 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.5404   -5.3588    0.5310 C   0  0  0  0  0  0  0  0  0  8  0  0
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  1  4  1  0
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  3  6  1  0
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 22 24  1  0
 23 26  1  0
  1 31  1  0
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  3 33  1  0
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  5 35  1  0
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  8 38  1  0
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 16 40  1  0
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 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 26 58  1  0
 26 59  1  0
M  CHG  1  26   1
M  END
> <Name>
comp100

> <IC50>
1,5

$$$$
comp101
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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    7.2104   -4.1865    0.4502 H   0  0  0  0  0  0  0  0  0 54  0  0
    1.8825   -1.6411   -2.6429 H   0  0  0  0  0  0  0  0  0 55  0  0
    0.2741   -2.2185   -3.2641 H   0  0  0  0  0  0  0  0  0 56  0  0
   -0.1678   -3.2506   -1.0455 H   0  0  0  0  0  0  0  0  0 57  0  0
    1.4279   -2.6750   -0.4598 H   0  0  0  0  0  0  0  0  0 58  0  0
   -1.4809    2.7268    0.5088 H   0  0  0  0  0  0  0  0  0 59  0  0
  1  3  2  0
  1 10  1  0
  2  4  1  0
  2 12  2  0
  3 13  1  0
  4 15  2  0
  5  8  1  0
  5 11  2  0
  6  9  2  0
  6 15  1  0
  7 10  2  0
  7 14  1  0
  8 26  2  0
  9 11  1  0
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 10 16  1  0
 11 24  1  0
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 13 14  2  0
 13 29  1  0
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 15 33  1  0
 16 27  1  0
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 17 29  1  0
 18 30  1  0
 19 21  1  0
 19 31  1  0
 20 21  1  0
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 22 25  1  0
 22 31  1  0
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 23 33  1  0
 24 25  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
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 23 54  1  0
 24 55  1  0
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 25 57  1  0
 25 58  1  0
 27 59  1  0
M  END
> <Name>
comp101

> <IC50>
3,7

$$$$
comp102
  SciTegic12152313193D

 53 56  0  0  0  0            999 V2000
   -1.7157    5.0826    1.3156 C   0  0  0  0  0  0  0  0  0  1  0  0
    4.7867   -5.7733   -2.4814 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.5625   -4.9162   -1.6969 C   0  0  0  0  0  0  0  0  0  3  0  0
   -2.4045    6.2572    1.6178 C   0  0  0  0  0  0  0  0  0  4  0  0
    0.9797   -4.6704   -3.7305 C   0  0  0  0  0  0  0  0  0  5  0  0
    3.7904   -3.2930   -1.7348 C   0  0  0  0  0  0  0  0  0  6  0  0
   -0.0841    5.6007    3.0205 C   0  0  0  0  0  0  0  0  0  7  0  0
    1.5527   -5.8833   -4.0551 C   0  0  0  0  0  0  0  0  0  8  0  0
    3.0103   -4.1552   -2.5238 C   0  0  0  0  0  0  0  0  0  9  0  0
   -0.5555    4.7543    2.0170 C   0  0  0  0  0  0  0  0  0 10  0  0
    1.7251   -3.7965   -2.9523 C   0  0  0  0  0  0  0  0  0 11  0  0
    3.5099   -5.4175   -2.9071 C   0  0  0  0  0  0  0  0  0 12  0  0
    5.0641   -3.6744   -1.3230 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.9332    7.1036    2.6213 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.7730    6.7754    3.3227 C   0  0  0  0  0  0  0  0  0 15  0  0
    0.1778    3.5031    1.6945 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.5140    1.1798   -0.6204 C   0  0  0  0  0  0  0  0  0 17  0  0
   -1.0398    0.0512    0.9821 C   0  0  0  0  0  0  0  0  0 18  0  0
   -0.0143    1.1737    0.8146 C   0  0  0  0  0  0  0  0  0 19  0  0
   -0.0078   -1.1104   -0.7874 C   0  0  0  0  0  0  0  0  0 20  0  0
    7.1117   -3.2960   -0.1741 C   0  0  0  0  0  0  0  0  0 21  0  0
    1.0999   -2.4711   -2.5973 C   0  0  0  0  0  0  0  0  0 22  0  0
    0.5930   -2.4569   -1.1531 C   0  0  0  0  0  0  0  0  0 23  0  0
    2.7888   -6.2676   -3.6624 N   0  0  0  0  0  0  0  0  0 24  0  0
   -0.5824    2.4705    1.1598 N   0  0  0  0  0  0  0  0  0 25  0  0
    1.3816    3.4359    1.9283 O   0  0  0  0  0  0  0  0  0 26  0  0
    1.0071   -0.1177   -0.9591 O   0  0  0  0  0  0  0  0  0 27  0  0
   -0.4697   -1.1902    0.5636 O   0  0  0  0  0  0  0  0  0 28  0  0
    5.8161   -2.8374   -0.5589 O   0  0  0  0  0  0  0  0  0 29  0  0
   -2.8325    8.5433    2.9487 Cl  0  0  0  0  0  0  0  0  0 30  0  0
   -0.1403    7.7837    4.5765 Cl  0  0  0  0  0  0  0  0  0 31  0  0
   -2.0915    4.4296    0.5318 H   0  0  0  0  0  0  0  0  0 32  0  0
    5.2002   -6.7408   -2.7602 H   0  0  0  0  0  0  0  0  0 33  0  0
    6.5554   -5.2277   -1.3837 H   0  0  0  0  0  0  0  0  0 34  0  0
   -3.3072    6.4971    1.0613 H   0  0  0  0  0  0  0  0  0 35  0  0
   -0.0170   -4.4195   -4.0765 H   0  0  0  0  0  0  0  0  0 36  0  0
    3.4187   -2.3167   -1.4315 H   0  0  0  0  0  0  0  0  0 37  0  0
    0.8213    5.3389    3.5639 H   0  0  0  0  0  0  0  0  0 38  0  0
    1.0170   -6.6071   -4.6605 H   0  0  0  0  0  0  0  0  0 39  0  0
   -0.2626    1.4718   -1.3382 H   0  0  0  0  0  0  0  0  0 40  0  0
    1.3382    1.8933   -0.7253 H   0  0  0  0  0  0  0  0  0 41  0  0
   -1.3346   -0.0485    2.0324 H   0  0  0  0  0  0  0  0  0 42  0  0
   -1.9523    0.2447    0.4046 H   0  0  0  0  0  0  0  0  0 43  0  0
    0.8197    0.9953    1.4935 H   0  0  0  0  0  0  0  0  0 44  0  0
   -0.8511   -0.9006   -1.4582 H   0  0  0  0  0  0  0  0  0 45  0  0
    7.6043   -2.5318    0.4322 H   0  0  0  0  0  0  0  0  0 46  0  0
    7.7051   -3.5060   -1.0675 H   0  0  0  0  0  0  0  0  0 47  0  0
    7.0049   -4.2109    0.4134 H   0  0  0  0  0  0  0  0  0 48  0  0
    1.8316   -1.6656   -2.7421 H   0  0  0  0  0  0  0  0  0 49  0  0
    0.2708   -2.2563   -3.2839 H   0  0  0  0  0  0  0  0  0 50  0  0
   -0.1633   -3.2391   -1.0117 H   0  0  0  0  0  0  0  0  0 51  0  0
    1.4150   -2.6839   -0.4628 H   0  0  0  0  0  0  0  0  0 52  0  0
   -1.5884    2.5837    1.0545 H   0  0  0  0  0  0  0  0  0 53  0  0
  1  4  2  0
  1 10  1  0
  2  3  1  0
  2 12  2  0
  3 13  2  0
  4 14  1  0
  5  8  1  0
  5 11  2  0
  6  9  2  0
  6 13  1  0
  7 10  2  0
  7 15  1  0
  8 24  2  0
  9 11  1  0
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 10 16  1  0
 11 22  1  0
 12 24  1  0
 13 29  1  0
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 16 25  1  0
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 18 28  1  0
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 22 23  1  0
  1 32  1  0
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 17 40  1  0
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 21 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 25 53  1  0
M  END
> <Name>
comp102

> <IC50>
0.59

$$$$
comp103
  SciTegic12152313193D

 59 62  0  0  0  0            999 V2000
   -0.5649    5.6156    0.8412 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.1463    5.1831    3.1810 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.0852   -6.9185   -4.3468 C   0  0  0  0  0  0  0  0  0  3  0  0
   -1.0849    6.8685    1.1658 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.6662    6.4361    3.5056 C   0  0  0  0  0  0  0  0  0  5  0  0
    0.7398   -6.0638   -5.3966 C   0  0  0  0  0  0  0  0  0  6  0  0
    0.5058   -5.7887   -0.3898 C   0  0  0  0  0  0  0  0  0  7  0  0
   -0.0054   -4.4249   -3.8044 C   0  0  0  0  0  0  0  0  0  8  0  0
    1.0416   -7.0085   -0.7500 C   0  0  0  0  0  0  0  0  0  9  0  0
    0.3421   -5.2847   -2.7486 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.0957    4.7728    1.8488 C   0  0  0  0  0  0  0  0  0 11  0  0
    0.1523   -4.9170   -1.4097 C   0  0  0  0  0  0  0  0  0 12  0  0
    0.8970   -6.5537   -3.0165 C   0  0  0  0  0  0  0  0  0 13  0  0
   -1.1355    7.2788    2.4980 C   0  0  0  0  0  0  0  0  0 14  0  0
    0.1938   -4.8153   -5.1254 C   0  0  0  0  0  0  0  0  0 15  0  0
    0.5140    1.1798   -0.6204 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.0398    0.0512    0.9821 C   0  0  0  0  0  0  0  0  0 17  0  0
   -0.0143    1.1737    0.8146 C   0  0  0  0  0  0  0  0  0 18  0  0
   -0.0078   -1.1104   -0.7874 C   0  0  0  0  0  0  0  0  0 19  0  0
    0.0899   -4.4478   -7.4728 C   0  0  0  0  0  0  0  0  0 20  0  0
   -0.4334   -3.5841   -1.0172 C   0  0  0  0  0  0  0  0  0 21  0  0
    0.4646    3.4244    1.4995 C   0  0  0  0  0  0  0  0  0 22  0  0
    0.5930   -2.4569   -1.1531 C   0  0  0  0  0  0  0  0  0 23  0  0
   -2.7743    8.5607    3.6743 C   0  0  0  0  0  0  0  0  0 24  0  0
    1.2410   -7.4017   -2.0289 N   0  0  0  0  0  0  0  0  0 25  0  0
   -0.5824    2.4705    1.1598 N   0  3  0  0  0  0  0  0  0 26  0  0
    1.0071   -0.1177   -0.9591 O   0  0  0  0  0  0  0  0  0 27  0  0
   -0.4697   -1.1902    0.5636 O   0  0  0  0  0  0  0  0  0 28  0  0
   -0.1433   -3.9802   -6.1446 O   0  0  0  0  0  0  0  0  0 29  0  0
   -1.6418    8.5020    2.8144 O   0  0  0  0  0  0  0  0  0 30  0  0
   -3.5481    7.4635    3.5339 F   0  0  0  0  0  0  0  0  0 31  0  0
   -3.5181    9.6402    3.3420 F   0  0  0  0  0  0  0  0  0 32  0  0
   -2.3988    8.6957    4.9639 F   0  0  0  0  0  0  0  0  0 33  0  0
   -0.5294    5.3041   -0.1993 H   0  0  0  0  0  0  0  0  0 34  0  0
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   -1.4487    7.5207    0.3762 H   0  0  0  0  0  0  0  0  0 37  0  0
   -0.7026    6.7499    4.5450 H   0  0  0  0  0  0  0  0  0 38  0  0
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   -0.4342   -3.4436   -3.6134 H   0  0  0  0  0  0  0  0  0 41  0  0
    1.3372   -7.7304    0.0042 H   0  0  0  0  0  0  0  0  0 42  0  0
   -0.2626    1.4643   -1.3414 H   0  0  0  0  0  0  0  0  0 43  0  0
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   -1.3340   -0.0535    2.0322 H   0  0  0  0  0  0  0  0  0 45  0  0
   -1.9509    0.2385    0.3995 H   0  0  0  0  0  0  0  0  0 46  0  0
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   -0.8514   -0.9013   -1.4584 H   0  0  0  0  0  0  0  0  0 48  0  0
   -0.2234   -3.6843   -8.1890 H   0  0  0  0  0  0  0  0  0 49  0  0
   -0.4715   -5.3707   -7.6389 H   0  0  0  0  0  0  0  0  0 50  0  0
    1.1572   -4.6454   -7.5978 H   0  0  0  0  0  0  0  0  0 51  0  0
   -1.3096   -3.3660   -1.6415 H   0  0  0  0  0  0  0  0  0 52  0  0
   -0.7999   -3.6300    0.0165 H   0  0  0  0  0  0  0  0  0 53  0  0
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    1.4566   -2.6535   -0.5056 H   0  0  0  0  0  0  0  0  0 56  0  0
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   -1.1375    2.8430    0.3243 H   0  0  0  0  0  0  0  0  0 58  0  0
   -1.2356    2.3541    1.9993 H   0  0  0  0  0  0  0  0  0 59  0  0
  1  4  1  0
  1 11  2  0
  2  5  2  0
  2 11  1  0
  3  6  1  0
  3 13  2  0
  4 14  2  0
  5 14  1  0
  6 15  2  0
  7  9  1  0
  7 12  2  0
  8 10  2  0
  8 15  1  0
  9 25  2  0
 10 12  1  0
 10 13  1  0
 11 22  1  0
 12 21  1  0
 13 25  1  0
 14 30  1  0
 15 29  1  0
 16 18  1  0
 16 27  1  0
 17 18  1  0
 17 28  1  0
 18 26  1  0
 19 23  1  0
 19 27  1  0
 19 28  1  0
 20 29  1  0
 21 23  1  0
 22 26  1  0
 24 30  1  0
 24 31  1  0
 24 32  1  0
 24 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
  9 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
M  CHG  1  26   1
M  END
> <Name>
comp103

> <IC50>
2,1

$$$$
comp105
  SciTegic12152313193D

 63 66  0  0  0  0            999 V2000
    4.5477    3.5179    5.5099 C   0  0  0  0  0  0  0  0  0  1  0  0
   -6.5562   -5.3428   -4.2458 C   0  0  0  0  0  0  0  0  0  2  0  0
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   -2.9402   -3.5605   -5.2550 C   0  0  0  0  0  0  0  0  0  5  0  0
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   -4.3466   -4.6414   -3.6122 C   0  0  0  0  0  0  0  0  0  9  0  0
   -3.1323   -4.0382   -3.9666 C   0  0  0  0  0  0  0  0  0 10  0  0
   -5.3502   -4.7433   -4.5983 C   0  0  0  0  0  0  0  0  0 11  0  0
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    1.3129   -1.5672    0.6309 C   0  0  0  0  0  0  0  0  0 14  0  0
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   -0.2881    1.4357   -0.8165 C   0  0  0  0  0  0  0  0  0 16  0  0
   -0.0424    0.3893    1.3606 C   0  0  0  0  0  0  0  0  0 17  0  0
   -0.0837   -1.0206    0.7512 C   0  0  1  0  0  0  0  0  0 18  0  0
   -0.8306   -1.0238   -0.5941 C   0  0  2  0  0  0  0  0  0 19  0  0
   -7.2736   -6.8025   -0.4747 C   0  0  0  0  0  0  0  0  0 20  0  0
   -0.8100   -2.3859   -1.2877 C   0  0  0  0  0  0  0  0  0 21  0  0
   -1.9891   -2.5330   -2.2469 C   0  0  0  0  0  0  0  0  0 22  0  0
    0.5438    2.7077    1.0518 C   0  0  0  0  0  0  0  0  0 23  0  0
    1.6938    2.8562    2.0386 C   0  0  0  0  0  0  0  0  0 24  0  0
   -1.9944   -3.8805   -2.9851 C   0  0  2  0  0  0  0  0  0 25  0  0
   -5.1666   -4.2807   -5.8494 N   0  0  0  0  0  0  0  0  0 26  0  0
    0.4962    1.3877    0.4233 N   0  0  0  0  0  0  0  0  0 27  0  0
    2.1974   -1.0865   -0.0619 O   0  0  0  0  0  0  0  0  0 28  0  0
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   -0.7684   -4.0173   -3.7062 O   0  0  0  0  0  0  0  0  0 30  0  0
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  1  4  1  0
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 30 63  1  0
M  END
> <Name>
comp105

> <IC50>
2,42

$$$$
comp107
  SciTegic12152313193D

 61 66  0  0  0  0            999 V2000
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    0.7569    2.6763   -4.9664 C   0  0  0  0  0  0  0  0  0  2  0  0
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    2.0318   -4.1844    5.7548 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.6515   -3.5649    6.4204 C   0  0  0  0  0  0  0  0  0  9  0  0
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  1  6  2  0
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  2 26  1  0
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 23 29  1  0
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  1 35  1  0
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 11 38  1  0
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 24 58  1  0
 29 59  1  0
 33 60  1  0
 29 61  1  0
M  CHG  1  29   1
M  END
> <Name>
comp107

> <IC50>
0.448

$$$$
comp108
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp108

> <IC50>
1,19

$$$$
comp109
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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M  END
> <Name>
comp109

> <IC50>
2,93

$$$$
comp110
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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M  END
> <Name>
comp110

> <IC50>
3

$$$$
comp111
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp111

> <IC50>
1,15

$$$$
comp112
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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M  END
> <Name>
comp112

> <IC50>
4,61

$$$$
comp113
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp113

> <IC50>
0.977

$$$$
comp114
  SciTegic12152313193D

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> <Name>
comp114

> <IC50>
1,2

$$$$
comp115
  SciTegic12152313193D

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M  END
> <Name>
comp115

> <IC50>
0.78

$$$$
comp116
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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M  END
> <Name>
comp116

> <IC50>
1,56

$$$$
comp117
  SciTegic12152313193D

 69 73  0  0  0  0            999 V2000
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> <Name>
comp117

> <IC50>
0.78

$$$$
comp118
  SciTegic12152313193D

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> <Name>
comp118

> <IC50>
0.78

$$$$
comp119
  SciTegic12152313193D

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> <Name>
comp119

> <IC50>
3,13

$$$$
comp120
  SciTegic12152313193D

 68 72  0  0  0  0            999 V2000
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> <Name>
comp120

> <IC50>
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$$$$
comp121
  SciTegic12152313193D

 68 72  0  0  0  0            999 V2000
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> <Name>
comp121

> <IC50>
4,7

$$$$
comp122
  SciTegic12152313193D

 66 70  0  0  0  0            999 V2000
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 31 65  1  0
 32 66  1  0
M  END
> <Name>
comp122

> <IC50>
0.78

$$$$
comp123
  SciTegic12152313193D

 66 70  0  0  0  0            999 V2000
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  1  2  1  0
  1  9  2  0
  2 10  2  0
  3  4  1  0
  3 12  2  0
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  6 28  2  0
  7  8  1  0
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  8 27  1  0
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 10 33  1  0
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 27 32  1  0
  1 37  1  0
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 26 63  1  0
 27 64  1  0
 31 65  1  0
 32 66  1  0
M  END
> <Name>
comp123

> <IC50>
0.78

$$$$
comp124
  SciTegic12152313193D

 66 71  0  0  0  0            999 V2000
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    0.7773   -2.8760   -6.4267 C   0  0  0  0  0  0  0  0  0  2  0  0
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 35 65  1  0
 31 66  1  0
M  CHG  1  31   1
M  END
> <Name>
comp124

> <IC50>
1,02

$$$$
comp125
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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 30 60  1  0
 30 61  1  0
M  CHG  1  30   1
M  END
> <Name>
comp125

> <IC50>
0.014

$$$$
comp126
  SciTegic12152313193D

 65 70  0  0  0  0            999 V2000
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M  CHG  1  31   1
M  END
> <Name>
comp126

> <IC50>
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$$$$
comp127
  SciTegic12152313193D

 62 67  0  0  0  0            999 V2000
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M  CHG  1  30   1
M  END
> <Name>
comp127

> <IC50>
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comp128
  SciTegic12152313193D

 60 65  0  0  0  0            999 V2000
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 29 59  1  0
 29 60  1  0
M  CHG  1  29   1
M  END
> <Name>
comp128

> <IC50>
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comp129
  SciTegic12152313193D

 70 75  0  0  0  0            999 V2000
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  SciTegic12152313193D

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> <Name>
comp130

> <IC50>
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$$$$
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  SciTegic12152313193D

 54 57  0  0  0  0            999 V2000
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> <Name>
comp131

> <IC50>
20

$$$$
comp133
  SciTegic12152313193D

 57 61  0  0  0  0            999 V2000
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> <Name>
comp133

> <IC50>
2,8

$$$$
comp135
  SciTegic12152313193D

 58 62  0  0  0  0            999 V2000
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> <Name>
comp135

> <IC50>
6,8

$$$$
comp136
  SciTegic12152313193D

 60 64  0  0  0  0            999 V2000
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M  END
> <Name>
comp136

> <IC50>
9,6

$$$$
comp137
  SciTegic12152313193D

 65 69  0  0  0  0            999 V2000
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M  END
> <Name>
comp137

> <IC50>
4,6

$$$$
comp138
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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M  END
> <Name>
comp138

> <IC50>
1,1

$$$$
comp139
  SciTegic12152313193D

 57 61  0  0  0  0            999 V2000
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> <Name>
comp139

> <IC50>
2,6

$$$$
comp140
  SciTegic12152313193D

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> <Name>
comp140

> <IC50>
12,1

$$$$
comp141
  SciTegic12152313193D

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M  END
> <Name>
comp141

> <IC50>
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$$$$
comp145
  SciTegic12152313193D

 57 61  0  0  0  0            999 V2000
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> <Name>
comp145

> <IC50>
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$$$$
comp146
  SciTegic12152313193D

 57 61  0  0  0  0            999 V2000
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> <Name>
comp146

> <IC50>
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$$$$
comp147
  SciTegic12152313193D

 60 64  0  0  0  0            999 V2000
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> <Name>
comp147

> <IC50>
16,9

$$$$
comp148
  SciTegic12152313193D

 60 64  0  0  0  0            999 V2000
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M  END
> <Name>
comp148

> <IC50>
2,1

$$$$
comp149
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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 29 61  1  0
M  END
> <Name>
comp149

> <IC50>
3,7

$$$$
comp150
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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M  END
> <Name>
comp150

> <IC50>
19

$$$$
comp151
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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> <Name>
comp151

> <IC50>
7,8

$$$$
comp152
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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> <Name>
comp152

> <IC50>
1,3

$$$$
comp153
  SciTegic12152313193D

 56 60  0  0  0  0            999 V2000
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> <Name>
comp153

> <IC50>
28,3

$$$$
comp154
  SciTegic12152313193D

 56 60  0  0  0  0            999 V2000
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> <Name>
comp154

> <IC50>
10,5

$$$$
comp155
  SciTegic12152313193D

 58 62  0  0  0  0            999 V2000
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M  END
> <Name>
comp155

> <IC50>
1,6

$$$$
comp156
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  20   1
M  END
> <Name>
comp156

> <IC50>
0.100000001490116

$$$$
comp157
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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 26 58  1  0
 32 59  1  0
M  END
> <Name>
comp157

> <IC50>
0.8

$$$$
comp158
  SciTegic12152313193D

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comp159

> <IC50>
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comp162
  SciTegic12152313193D

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M  CHG  1  24   1
M  END
> <Name>
comp162

> <IC50>
0.0299999993294477

$$$$
comp163
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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 23 62  1  0
M  CHG  1  23   1
M  END
> <Name>
comp163

> <IC50>
0.0299999993294477

$$$$
comp164
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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 32 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp164

> <IC50>
0.05

$$$$
comp165
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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   -5.8733   -1.4814    0.5259 C   0  0  0  0  0  0  0  0  0  9  0  0
    6.8925    2.7886   -2.2138 C   0  0  0  0  0  0  0  0  0 10  0  0
    4.5099    2.3058   -0.9867 C   0  0  0  0  0  0  0  0  0 11  0  0
    5.8403    3.6924   -2.2632 C   0  0  0  0  0  0  0  0  0 12  0  0
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    7.1953    5.2179   -3.5819 C   0  0  0  0  0  0  0  0  0 14  0  0
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    1.2686   -0.0694    0.8004 C   0  0  0  0  0  0  0  0  0 16  0  0
   -0.0881   -0.4048    1.4154 C   0  0  0  0  0  0  0  0  0 17  0  0
    0.0572    0.3509   -1.3576 C   0  0  0  0  0  0  0  0  0 18  0  0
    1.0942    0.8950   -0.3755 C   0  0  2  0  0  0  0  0  0 19  0  0
   -1.0656   -0.8793    0.3377 C   0  0  1  0  0  0  0  0  0 20  0  0
   -5.9752    2.2950   -0.7024 C   0  0  0  0  0  0  0  0  0 21  0  0
   -3.4517   -1.5284   -0.1657 C   0  0  0  0  0  0  0  0  0 22  0  0
    3.1864    2.0701   -0.3182 C   0  0  0  0  0  0  0  0  0 23  0  0
   -2.4526   -1.1120    0.9207 C   0  0  2  0  0  0  0  0  0 24  0  0
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    4.6475    3.4684   -1.6635 N   0  0  0  0  0  0  0  0  0 27  0  0
    5.9967    4.8694   -3.0058 N   0  0  0  0  0  0  0  0  0 28  0  0
    2.3701    1.1115   -1.0490 N   0  3  0  0  0  0  0  0  0 29  0  0
    7.3514    6.2076   -4.2941 O   0  0  0  0  0  0  0  0  0 30  0  0
    8.0772    2.9738   -2.8616 O   0  0  0  0  0  0  0  0  0 31  0  0
   -1.1840    0.1081   -0.6920 O   0  0  0  0  0  0  0  0  0 32  0  0
   -2.8884    0.0954    1.5434 O   0  0  0  0  0  0  0  0  0 33  0  0
   -7.1746    1.7463   -0.1683 O   0  0  0  0  0  0  0  0  0 34  0  0
   -9.0412   -1.9458    1.6095 H   0  0  0  0  0  0  0  0  0 35  0  0
    7.5077    0.8563   -1.4751 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.3465    0.4215   -0.3402 H   0  0  0  0  0  0  0  0  0 37  0  0
   -9.1884    0.4047    0.8685 H   0  0  0  0  0  0  0  0  0 38  0  0
   -3.6632   -4.0702    0.7407 H   0  0  0  0  0  0  0  0  0 39  0  0
   -5.7126   -5.1233    1.6917 H   0  0  0  0  0  0  0  0  0 40  0  0
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    1.7476   -0.9977    0.4619 H   0  0  0  0  0  0  0  0  0 44  0  0
    0.0312   -1.1688    2.1916 H   0  0  0  0  0  0  0  0  0 45  0  0
   -0.4816    0.4984    1.8992 H   0  0  0  0  0  0  0  0  0 46  0  0
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    0.7332    1.8529    0.0204 H   0  0  0  0  0  0  0  0  0 49  0  0
   -0.7124   -1.8167   -0.1108 H   0  0  0  0  0  0  0  0  0 50  0  0
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   -5.1971    2.2617    0.0639 H   0  0  0  0  0  0  0  0  0 53  0  0
   -2.9774   -2.2171   -0.8770 H   0  0  0  0  0  0  0  0  0 54  0  0
   -3.7678   -0.6527   -0.7469 H   0  0  0  0  0  0  0  0  0 55  0  0
    3.3299    1.6857    0.6975 H   0  0  0  0  0  0  0  0  0 56  0  0
    2.6162    3.0014   -0.2360 H   0  0  0  0  0  0  0  0  0 57  0  0
   -2.3873   -1.8771    1.7026 H   0  0  0  0  0  0  0  0  0 58  0  0
    5.1842    5.4660   -3.1245 H   0  0  0  0  0  0  0  0  0 59  0  0
    2.8949    0.1812   -1.1128 H   0  0  0  0  0  0  0  0  0 60  0  0
   -3.7703   -0.0840    1.9033 H   0  0  0  0  0  0  0  0  0 61  0  0
    2.1870    1.4865   -2.0342 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  4  2  0
  1  8  1  0
  2  3  2  0
  2 10  1  0
  3 11  1  0
  4 13  1  0
  5  6  2  0
  5  7  1  0
  6 25  1  0
  7  9  2  0
  7 22  1  0
  8  9  1  0
  8 25  2  0
  9 26  1  0
 10 12  2  0
 10 31  1  0
 11 23  1  0
 11 27  2  0
 12 27  1  0
 12 28  1  0
 13 26  2  0
 13 34  1  0
 14 15  1  0
 14 28  1  0
 14 30  2  0
 15 31  1  0
 16 17  1  0
 16 19  1  0
 17 20  1  0
 18 19  1  0
 18 32  1  0
 19 29  1  0
 20 24  1  0
 20 32  1  0
 21 34  1  0
 22 24  1  0
 23 29  1  0
 24 33  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
  6 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
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 18 47  1  0
 18 48  1  0
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 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 28 59  1  0
 29 60  1  0
 33 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp165

> <IC50>
0.125

$$$$
comp166
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
   -5.7886   -5.3688    1.7873 C   0  0  0  0  0  0  0  0  0  1  0  0
   -4.6218   -6.1171    1.6967 C   0  0  0  0  0  0  0  0  0  2  0  0
   -5.8486   -1.4391    0.5026 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.5013    1.3425   -0.8862 C   0  0  0  0  0  0  0  0  0  4  0  0
   -6.9606   -2.0577    1.0305 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.8402    3.6825   -2.2612 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.6818   -2.1873    0.4119 C   0  0  0  0  0  0  0  0  0  7  0  0
   -5.8298   -4.0467    1.3612 C   0  0  0  0  0  0  0  0  0  8  0  0
   -4.6405   -3.5094    0.8380 C   0  0  0  0  0  0  0  0  0  9  0  0
    6.7165    1.5993   -1.5102 C   0  0  0  0  0  0  0  0  0 10  0  0
    6.8887    2.7783   -2.2298 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5099    2.3058   -0.9867 C   0  0  0  0  0  0  0  0  0 12  0  0
   -3.5098   -5.4985    1.1689 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.2686   -0.0694    0.8004 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.0881   -0.4048    1.4154 C   0  0  0  0  0  0  0  0  0 15  0  0
    8.9823    1.1729   -1.7617 C   0  0  0  0  0  0  0  0  0 16  0  0
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    1.0942    0.8950   -0.3755 C   0  0  2  0  0  0  0  0  0 19  0  0
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   -3.4517   -1.5284   -0.1657 C   0  0  0  0  0  0  0  0  0 22  0  0
    3.1864    2.0701   -0.3182 C   0  0  0  0  0  0  0  0  0 23  0  0
   -2.4526   -1.1120    0.9207 C   0  0  2  0  0  0  0  0  0 24  0  0
   -6.9717   -3.3379    1.4578 N   0  0  0  0  0  0  0  0  0 25  0  0
    4.6501    3.4739   -1.6545 N   0  0  0  0  0  0  0  0  0 26  0  0
   -3.4986   -4.2184    0.7415 N   0  0  0  0  0  0  0  0  0 27  0  0
    2.3701    1.1115   -1.0490 N   0  3  0  0  0  0  0  0  0 28  0  0
    7.7011    0.6545   -1.3906 O   0  0  0  0  0  0  0  0  0 29  0  0
    8.0376    3.0919   -2.8970 O   0  0  0  0  0  0  0  0  0 30  0  0
   -1.1840    0.1081   -0.6920 O   0  0  0  0  0  0  0  0  0 31  0  0
   -2.8884    0.0954    1.5434 O   0  0  0  0  0  0  0  0  0 32  0  0
   -2.3393   -6.2015    1.0627 O   0  0  0  0  0  0  0  0  0 33  0  0
   -6.6808   -5.8347    2.2001 H   0  0  0  0  0  0  0  0  0 34  0  0
   -4.5967   -7.1478    2.0316 H   0  0  0  0  0  0  0  0  0 35  0  0
   -5.8919   -0.4070    0.1731 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.3413    0.4241   -0.3307 H   0  0  0  0  0  0  0  0  0 37  0  0
   -7.9025   -1.5287    1.1286 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.9228    4.6228   -2.7971 H   0  0  0  0  0  0  0  0  0 39  0  0
    1.9230    0.3686    1.5636 H   0  0  0  0  0  0  0  0  0 40  0  0
    1.7476   -0.9977    0.4619 H   0  0  0  0  0  0  0  0  0 41  0  0
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   -0.4816    0.4984    1.8992 H   0  0  0  0  0  0  0  0  0 43  0  0
    9.6642    0.3246   -1.8775 H   0  0  0  0  0  0  0  0  0 44  0  0
    9.3551    1.8019   -0.9440 H   0  0  0  0  0  0  0  0  0 45  0  0
    9.8704    2.3056   -3.3682 H   0  0  0  0  0  0  0  0  0 46  0  0
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    0.3940   -0.5760   -1.8390 H   0  0  0  0  0  0  0  0  0 49  0  0
    0.7332    1.8529    0.0204 H   0  0  0  0  0  0  0  0  0 50  0  0
   -0.7124   -1.8167   -0.1108 H   0  0  0  0  0  0  0  0  0 51  0  0
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   -1.4714   -5.1928   -0.5055 H   0  0  0  0  0  0  0  0  0 54  0  0
   -2.9774   -2.2171   -0.8770 H   0  0  0  0  0  0  0  0  0 55  0  0
   -3.7678   -0.6527   -0.7469 H   0  0  0  0  0  0  0  0  0 56  0  0
    3.3299    1.6857    0.6975 H   0  0  0  0  0  0  0  0  0 57  0  0
    2.6162    3.0014   -0.2360 H   0  0  0  0  0  0  0  0  0 58  0  0
   -2.3873   -1.8771    1.7026 H   0  0  0  0  0  0  0  0  0 59  0  0
    2.8949    0.1812   -1.1128 H   0  0  0  0  0  0  0  0  0 60  0  0
   -3.7703   -0.0840    1.9033 H   0  0  0  0  0  0  0  0  0 61  0  0
    2.1870    1.4865   -2.0342 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  2  0
  1  8  1  0
  2 13  1  0
  3  5  2  0
  3  7  1  0
  4 10  1  0
  4 12  2  0
  5 25  1  0
  6 11  1  0
  6 26  2  0
  7  9  2  0
  7 22  1  0
  8  9  1  0
  8 25  2  0
  9 27  1  0
 10 11  2  0
 10 29  1  0
 11 30  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 33  1  0
 14 15  1  0
 14 19  1  0
 15 20  1  0
 16 17  1  0
 16 29  1  0
 17 30  1  0
 18 19  1  0
 18 31  1  0
 19 28  1  0
 20 24  1  0
 20 31  1  0
 21 33  1  0
 22 24  1  0
 23 28  1  0
 24 32  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
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 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp166

> <IC50>
0.5

$$$$
comp167
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
   -5.7886   -5.3687    1.7873 C   0  0  0  0  0  0  0  0  0  1  0  0
   -4.6218   -6.1171    1.6967 C   0  0  0  0  0  0  0  0  0  2  0  0
   -5.8486   -1.4391    0.5026 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.5025    1.3427   -0.8868 C   0  0  0  0  0  0  0  0  0  4  0  0
   -6.9606   -2.0577    1.0305 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.8419    3.6709   -2.2586 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.6818   -2.1873    0.4119 C   0  0  0  0  0  0  0  0  0  7  0  0
   -5.8298   -4.0467    1.3612 C   0  0  0  0  0  0  0  0  0  8  0  0
   -4.6405   -3.5094    0.8380 C   0  0  0  0  0  0  0  0  0  9  0  0
    6.9070    2.7797   -2.2072 C   0  0  0  0  0  0  0  0  0 10  0  0
    6.7261    1.5784   -1.5191 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5099    2.3058   -0.9867 C   0  0  0  0  0  0  0  0  0 12  0  0
   -3.5098   -5.4985    1.1689 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.2686   -0.0694    0.8004 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.0881   -0.4048    1.4154 C   0  0  0  0  0  0  0  0  0 15  0  0
    9.2327    2.4900   -2.4545 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.0572    0.3509   -1.3576 C   0  0  0  0  0  0  0  0  0 17  0  0
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    1.0942    0.8950   -0.3755 C   0  0  2  0  0  0  0  0  0 19  0  0
   -1.0656   -0.8793    0.3377 C   0  0  1  0  0  0  0  0  0 20  0  0
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   -3.4517   -1.5284   -0.1657 C   0  0  0  0  0  0  0  0  0 22  0  0
    3.1864    2.0701   -0.3182 C   0  0  0  0  0  0  0  0  0 23  0  0
   -2.4526   -1.1120    0.9207 C   0  0  2  0  0  0  0  0  0 24  0  0
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   -3.4986   -4.2184    0.7415 N   0  0  0  0  0  0  0  0  0 27  0  0
    2.3701    1.1115   -1.0490 N   0  3  0  0  0  0  0  0  0 28  0  0
    8.0392    3.1554   -2.8719 O   0  0  0  0  0  0  0  0  0 29  0  0
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   -2.8884    0.0954    1.5434 O   0  0  0  0  0  0  0  0  0 31  0  0
   -2.3393   -6.2015    1.0628 O   0  0  0  0  0  0  0  0  0 32  0  0
    7.9812    0.3156   -1.4263 S   0  0  0  0  0  0  0  0  0 33  0  0
   -6.6808   -5.8347    2.2001 H   0  0  0  0  0  0  0  0  0 34  0  0
   -4.5967   -7.1478    2.0316 H   0  0  0  0  0  0  0  0  0 35  0  0
   -5.8919   -0.4070    0.1731 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.3208    0.4252   -0.3338 H   0  0  0  0  0  0  0  0  0 37  0  0
   -7.9025   -1.5287    1.1286 H   0  0  0  0  0  0  0  0  0 38  0  0
    5.9249    4.6125   -2.7932 H   0  0  0  0  0  0  0  0  0 39  0  0
    1.9230    0.3686    1.5636 H   0  0  0  0  0  0  0  0  0 40  0  0
    1.7476   -0.9977    0.4619 H   0  0  0  0  0  0  0  0  0 41  0  0
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M  END
> <Name>
comp167

> <IC50>
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$$$$
comp168
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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M  END
> <Name>
comp168

> <IC50>
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$$$$
comp169
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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M  END
> <Name>
comp169

> <IC50>
0.5

$$$$
comp170
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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 32 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp170

> <IC50>
0.03

$$$$
comp171
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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 33 61  1  0
 29 62  1  0
M  CHG  1  29   1
M  END
> <Name>
comp171

> <IC50>
0.125

$$$$
comp172
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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  SciTegic12152313193D

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comp174
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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comp175
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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   -4.8568   -6.2773    0.9936 C   0  0  0  0  0  0  0  0  0  2  0  0
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   -6.8766   -2.0072    1.2736 C   0  0  0  0  0  0  0  0  0  4  0  0
   -4.6818   -2.1873    0.4119 C   0  0  0  0  0  0  0  0  0  5  0  0
   -5.9016   -4.0992    1.1422 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.7202   -3.5637    0.5995 C   0  0  0  0  0  0  0  0  0  7  0  0
   -5.7652   -1.3857    0.7481 C   0  0  0  0  0  0  0  0  0  8  0  0
    6.7127    1.6592   -1.5558 C   0  0  0  0  0  0  0  0  0  9  0  0
    4.4951    2.3328   -1.0055 C   0  0  0  0  0  0  0  0  0 10  0  0
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   -0.0881   -0.4048    1.4154 C   0  0  0  0  0  0  0  0  0 14  0  0
    9.1672    2.6810   -2.4614 C   0  0  0  0  0  0  0  0  0 15  0  0
    0.0572    0.3509   -1.3576 C   0  0  0  0  0  0  0  0  0 16  0  0
    9.1673    1.1770   -2.6464 C   0  0  0  0  0  0  0  0  0 17  0  0
    1.0942    0.8950   -0.3755 C   0  0  2  0  0  0  0  0  0 18  0  0
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   -1.5378   -5.7127   -0.4145 C   0  0  0  0  0  0  0  0  0 20  0  0
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   -2.4526   -1.1120    0.9207 C   0  0  2  0  0  0  0  0  0 23  0  0
   -6.9633   -3.3390    1.4749 N   0  0  0  0  0  0  0  0  0 24  0  0
   -3.6586   -4.3241    0.2668 N   0  0  0  0  0  0  0  0  0 25  0  0
    4.6268    3.4831   -1.6907 N   0  0  0  0  0  0  0  0  0 26  0  0
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    2.3701    1.1115   -1.0490 N   0  3  0  0  0  0  0  0  0 28  0  0
    7.9458    3.2616   -2.9212 O   0  0  0  0  0  0  0  0  0 29  0  0
   -1.1840    0.1081   -0.6920 O   0  0  0  0  0  0  0  0  0 30  0  0
   -2.8884    0.0954    1.5434 O   0  0  0  0  0  0  0  0  0 31  0  0
   -2.6558   -6.4100    0.1231 O   0  0  0  0  0  0  0  0  0 32  0  0
   -5.7389   -0.0593    0.5717 F   0  0  0  0  0  0  0  0  0 33  0  0
    8.0067    0.4418   -1.4661 S   0  0  0  0  0  0  0  0  0 34  0  0
   -6.8304   -5.9424    1.7466 H   0  0  0  0  0  0  0  0  0 35  0  0
   -4.8936   -7.3505    1.1419 H   0  0  0  0  0  0  0  0  0 36  0  0
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   -7.7549   -1.4371    1.5564 H   0  0  0  0  0  0  0  0  0 38  0  0
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   -0.4816    0.4984    1.8992 H   0  0  0  0  0  0  0  0  0 42  0  0
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   -0.1361    1.0804   -2.1519 H   0  0  0  0  0  0  0  0  0 45  0  0
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   10.1627    0.7621   -2.4640 H   0  0  0  0  0  0  0  0  0 48  0  0
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   -1.8445   -5.2009   -1.3297 H   0  0  0  0  0  0  0  0  0 53  0  0
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   -3.7678   -0.6527   -0.7469 H   0  0  0  0  0  0  0  0  0 55  0  0
    3.3307    1.7106    0.6887 H   0  0  0  0  0  0  0  0  0 56  0  0
    2.5964    3.0103   -0.2511 H   0  0  0  0  0  0  0  0  0 57  0  0
   -2.3873   -1.8771    1.7026 H   0  0  0  0  0  0  0  0  0 58  0  0
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   -3.7703   -0.0840    1.9033 H   0  0  0  0  0  0  0  0  0 60  0  0
    2.1867    1.4721   -2.0396 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  2  0
  1  6  1  0
  2 12  1  0
  3  9  1  0
  3 10  2  0
  4  8  2  0
  4 24  1  0
  5  7  2  0
  5  8  1  0
  5 21  1  0
  6  7  1  0
  6 24  2  0
  7 25  1  0
  8 33  1  0
  9 11  2  0
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 10 22  1  0
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 11 29  1  0
 12 25  2  0
 12 32  1  0
 13 14  1  0
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 17 34  1  0
 18 28  1  0
 19 23  1  0
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 20 32  1  0
 21 23  1  0
 22 28  1  0
 23 31  1  0
 26 27  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
 13 39  1  0
 13 40  1  0
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 21 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp175

> <IC50>
0.125

$$$$
comp176
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
   -6.9568   -3.3416    1.4704 C   0  0  0  0  0  0  0  0  0  1  0  0
   -6.9108   -1.9616    1.2802 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.5013    1.3425   -0.8862 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.8402    3.6825   -2.2612 C   0  0  0  0  0  0  0  0  0  4  0  0
   -4.8730   -6.2225    0.9907 C   0  0  0  0  0  0  0  0  0  5  0  0
   -4.6818   -2.1873    0.4119 C   0  0  0  0  0  0  0  0  0  6  0  0
   -5.8765   -4.1554    1.1371 C   0  0  0  0  0  0  0  0  0  7  0  0
   -4.7176   -3.5673    0.5979 C   0  0  0  0  0  0  0  0  0  8  0  0
    6.7165    1.5993   -1.5102 C   0  0  0  0  0  0  0  0  0  9  0  0
    6.8887    2.7783   -2.2298 C   0  0  0  0  0  0  0  0  0 10  0  0
   -5.7683   -1.3820    0.7489 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5099    2.3058   -0.9867 C   0  0  0  0  0  0  0  0  0 12  0  0
   -3.7450   -5.6502    0.4657 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.2686   -0.0694    0.8004 C   0  0  0  0  0  0  0  0  0 14  0  0
   -0.0881   -0.4048    1.4154 C   0  0  0  0  0  0  0  0  0 15  0  0
    8.9823    1.1729   -1.7617 C   0  0  0  0  0  0  0  0  0 16  0  0
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   -1.0656   -0.8793    0.3377 C   0  0  1  0  0  0  0  0  0 20  0  0
   -1.5360   -5.7435   -0.4104 C   0  0  0  0  0  0  0  0  0 21  0  0
   -3.4517   -1.5284   -0.1657 C   0  0  0  0  0  0  0  0  0 22  0  0
    3.1864    2.0701   -0.3182 C   0  0  0  0  0  0  0  0  0 23  0  0
   -2.4526   -1.1120    0.9207 C   0  0  2  0  0  0  0  0  0 24  0  0
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   -3.6565   -4.3230    0.2651 N   0  0  0  0  0  0  0  0  0 27  0  0
    2.3701    1.1115   -1.0490 N   0  3  0  0  0  0  0  0  0 28  0  0
    7.7011    0.6545   -1.3906 O   0  0  0  0  0  0  0  0  0 29  0  0
    8.0376    3.0919   -2.8970 O   0  0  0  0  0  0  0  0  0 30  0  0
   -1.1840    0.1081   -0.6920 O   0  0  0  0  0  0  0  0  0 31  0  0
   -2.8884    0.0954    1.5434 O   0  0  0  0  0  0  0  0  0 32  0  0
   -2.6684   -6.4194    0.1292 O   0  0  0  0  0  0  0  0  0 33  0  0
   -5.7190   -0.0553    0.5651 F   0  0  0  0  0  0  0  0  0 34  0  0
   -7.8593   -3.7831    1.8888 H   0  0  0  0  0  0  0  0  0 35  0  0
   -7.7643   -1.3459    1.5467 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.3413    0.4241   -0.3307 H   0  0  0  0  0  0  0  0  0 37  0  0
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   -4.9599   -7.2889    1.1581 H   0  0  0  0  0  0  0  0  0 39  0  0
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   -0.4816    0.4984    1.8992 H   0  0  0  0  0  0  0  0  0 43  0  0
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    0.7332    1.8529    0.0204 H   0  0  0  0  0  0  0  0  0 50  0  0
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    3.3299    1.6857    0.6975 H   0  0  0  0  0  0  0  0  0 57  0  0
    2.6162    3.0014   -0.2360 H   0  0  0  0  0  0  0  0  0 58  0  0
   -2.3873   -1.8771    1.7026 H   0  0  0  0  0  0  0  0  0 59  0  0
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   -3.7703   -0.0840    1.9033 H   0  0  0  0  0  0  0  0  0 61  0  0
    2.1870    1.4865   -2.0342 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  2  1  0
  1  7  2  0
  2 11  2  0
  3  9  1  0
  3 12  2  0
  4 10  1  0
  4 26  2  0
  5 13  1  0
  5 25  2  0
  6  8  2  0
  6 11  1  0
  6 22  1  0
  7  8  1  0
  7 25  1  0
  8 27  1  0
  9 10  2  0
  9 29  1  0
 10 30  1  0
 11 34  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 33  1  0
 14 15  1  0
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 15 20  1  0
 16 17  1  0
 16 29  1  0
 17 30  1  0
 18 19  1  0
 18 31  1  0
 19 28  1  0
 20 24  1  0
 20 31  1  0
 21 33  1  0
 22 24  1  0
 23 28  1  0
 24 32  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
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 18 48  1  0
 18 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp176

> <IC50>
0.125

$$$$
comp177
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
   -6.9568   -3.3416    1.4704 C   0  0  0  0  0  0  0  0  0  1  0  0
   -6.9108   -1.9616    1.2802 C   0  0  0  0  0  0  0  0  0  2  0  0
    5.5025    1.3427   -0.8868 C   0  0  0  0  0  0  0  0  0  3  0  0
    5.8419    3.6709   -2.2586 C   0  0  0  0  0  0  0  0  0  4  0  0
   -4.8730   -6.2225    0.9907 C   0  0  0  0  0  0  0  0  0  5  0  0
   -4.6818   -2.1873    0.4119 C   0  0  0  0  0  0  0  0  0  6  0  0
   -5.8765   -4.1554    1.1371 C   0  0  0  0  0  0  0  0  0  7  0  0
   -4.7176   -3.5673    0.5979 C   0  0  0  0  0  0  0  0  0  8  0  0
    6.9070    2.7797   -2.2072 C   0  0  0  0  0  0  0  0  0  9  0  0
   -5.7683   -1.3820    0.7489 C   0  0  0  0  0  0  0  0  0 10  0  0
    6.7261    1.5784   -1.5191 C   0  0  0  0  0  0  0  0  0 11  0  0
    4.5099    2.3058   -0.9867 C   0  0  0  0  0  0  0  0  0 12  0  0
   -3.7450   -5.6502    0.4657 C   0  0  0  0  0  0  0  0  0 13  0  0
    1.2686   -0.0694    0.8004 C   0  0  0  0  0  0  0  0  0 14  0  0
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    9.2327    2.4900   -2.4545 C   0  0  0  0  0  0  0  0  0 16  0  0
    0.0572    0.3509   -1.3576 C   0  0  0  0  0  0  0  0  0 17  0  0
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   -2.4526   -1.1120    0.9207 C   0  0  2  0  0  0  0  0  0 24  0  0
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   -2.6684   -6.4194    0.1292 O   0  0  0  0  0  0  0  0  0 32  0  0
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    7.9812    0.3156   -1.4263 S   0  0  0  0  0  0  0  0  0 34  0  0
   -7.8593   -3.7831    1.8888 H   0  0  0  0  0  0  0  0  0 35  0  0
   -7.7643   -1.3459    1.5467 H   0  0  0  0  0  0  0  0  0 36  0  0
    5.3208    0.4252   -0.3338 H   0  0  0  0  0  0  0  0  0 37  0  0
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 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp177

> <IC50>
0.03

$$$$
comp178
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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 32 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp178

> <IC50>
0.125

$$$$
comp179
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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 28 59  1  0
 31 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp179

> <IC50>
0.03

$$$$
comp180
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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   -2.6250   -6.3947    0.1105 O   0  0  0  0  0  0  0  0  0 33  0  0
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  1  3  1  0
  1  7  2  0
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  2  7  1  0
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  7  9  1  0
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  1 35  1  0
  2 36  1  0
  3 37  1  0
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 23 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 32 62  1  0
 28 63  1  0
M  CHG  1  28   1
M  END
> <Name>
comp180

> <IC50>
0.125

$$$$
comp181
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
   -6.9803   -3.3185    1.4792 C   0  0  0  0  0  0  0  0  0  1  0  0
   -5.9219   -5.5227    1.3285 C   0  0  0  0  0  0  0  0  0  2  0  0
   -6.9192   -1.9419    1.2825 C   0  0  0  0  0  0  0  0  0  3  0  0
   -4.8260   -6.3009    0.9846 C   0  0  0  0  0  0  0  0  0  4  0  0
    5.5025    1.3427   -0.8868 C   0  0  0  0  0  0  0  0  0  5  0  0
    5.8419    3.6709   -2.2586 C   0  0  0  0  0  0  0  0  0  6  0  0
   -5.8873   -4.1344    1.1410 C   0  0  0  0  0  0  0  0  0  7  0  0
   -4.6818   -2.1873    0.4119 C   0  0  0  0  0  0  0  0  0  8  0  0
   -4.7156   -3.5666    0.5982 C   0  0  0  0  0  0  0  0  0  9  0  0
    6.9070    2.7797   -2.2072 C   0  0  0  0  0  0  0  0  0 10  0  0
   -5.7683   -1.3760    0.7481 C   0  0  0  0  0  0  0  0  0 11  0  0
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   -7.8863   -3.7519    1.8976 H   0  0  0  0  0  0  0  0  0 35  0  0
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   -2.3873   -1.8771    1.7026 H   0  0  0  0  0  0  0  0  0 60  0  0
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  1  3  1  0
  1  7  2  0
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  2  7  1  0
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  7  9  1  0
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 20 28  1  0
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 22 32  1  0
 23 25  1  0
 24 28  1  0
 25 31  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
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 15 41  1  0
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 24 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 31 62  1  0
 28 63  1  0
M  CHG  1  28   1
M  END
> <Name>
comp181

> <IC50>
0.03

$$$$
comp182
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
   -6.9803   -3.3185    1.4792 C   0  0  0  0  0  0  0  0  0  1  0  0
   -5.9219   -5.5227    1.3285 C   0  0  0  0  0  0  0  0  0  2  0  0
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   -5.8873   -4.1344    1.1410 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.6818   -2.1873    0.4119 C   0  0  0  0  0  0  0  0  0  7  0  0
   -4.7156   -3.5666    0.5982 C   0  0  0  0  0  0  0  0  0  8  0  0
    6.7062    1.6214   -1.5369 C   0  0  0  0  0  0  0  0  0  9  0  0
   -5.7683   -1.3760    0.7481 C   0  0  0  0  0  0  0  0  0 10  0  0
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   -3.7245   -5.6556    0.4603 C   0  0  0  0  0  0  0  0  0 13  0  0
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   -6.8045   -6.0043    1.7438 H   0  0  0  0  0  0  0  0  0 36  0  0
   -7.7656   -1.3147    1.5447 H   0  0  0  0  0  0  0  0  0 37  0  0
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    3.3299    1.6857    0.6975 H   0  0  0  0  0  0  0  0  0 57  0  0
    2.6162    3.0014   -0.2360 H   0  0  0  0  0  0  0  0  0 58  0  0
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   -3.7703   -0.0840    1.9033 H   0  0  0  0  0  0  0  0  0 61  0  0
    2.1870    1.4865   -2.0342 H   0  0  0  0  0  0  0  0  0 62  0  0
  1  3  1  0
  1  6  2  0
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 26 27  2  0
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 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp182

> <IC50>
0.125

$$$$
comp183
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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   -4.7156   -3.5666    0.5982 C   0  0  0  0  0  0  0  0  0  8  0  0
   -5.7683   -1.3760    0.7481 C   0  0  0  0  0  0  0  0  0  9  0  0
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   -2.6250   -6.3947    0.1105 O   0  0  0  0  0  0  0  0  0 32  0  0
   -5.7105   -0.0503    0.5581 F   0  0  0  0  0  0  0  0  0 33  0  0
    8.0067    0.4418   -1.4661 S   0  0  0  0  0  0  0  0  0 34  0  0
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  1  3  1  0
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 12 29  1  0
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 18 34  1  0
 19 28  1  0
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 20 30  1  0
 21 32  1  0
 22 24  1  0
 23 28  1  0
 24 31  1  0
 26 27  2  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  4 38  1  0
  5 39  1  0
 14 40  1  0
 14 41  1  0
 15 42  1  0
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 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 23 58  1  0
 24 59  1  0
 28 60  1  0
 31 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp183

> <IC50>
0.125

$$$$
comp184
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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M  END
> <Name>
comp184

> <IC50>
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$$$$
comp185
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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M  END
> <Name>
comp185

> <IC50>
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comp186
  SciTegic12152313193D

 61 66  0  0  0  0            999 V2000
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comp187
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp187

> <IC50>
0.125

$$$$
comp188
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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 27 58  1  0
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M  CHG  1  27   1
M  END
> <Name>
comp188

> <IC50>
0.5

$$$$
comp189
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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 27 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
M  CHG  1  29   1
M  END
> <Name>
comp189

> <IC50>
0.125

$$$$
comp190
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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   -0.2613    7.5261   -1.5570 O   0  0  0  0  0  0  0  0  0 33  0  0
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 23 55  1  0
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 27 57  1  0
 28 58  1  0
 28 59  1  0
M  CHG  1  28   1
M  END
> <Name>
comp190

> <IC50>
0.125

$$$$
comp191
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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 30 33  2  0
 31 32  1  0
 31 59  1  0
 31 60  1  0
 32 26  1  0
 34 61  1  0
 19 62  1  0
M  CHG  1  19   1
M  END
> <Name>
comp191

> <IC50>
0.0299999993294477

$$$$
comp192
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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comp192

> <IC50>
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  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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M  END
> <Name>
comp193

> <IC50>
0.125

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comp194
  SciTegic12152313193D

 59 63  0  0  0  0            999 V2000
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 28 58  1  0
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M  CHG  1  28   1
M  END
> <Name>
comp194

> <IC50>
0.125

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comp195
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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    9.6394   -0.4581   -1.6055 O   0  0  0  0  0  0  0  0  0 30  0  0
   -1.1840    0.1081   -0.6920 O   0  0  0  0  0  0  0  0  0 31  0  0
   -3.3071   -5.8821    2.4042 O   0  0  0  0  0  0  0  0  0 32  0  0
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   -7.5657   -4.4999    2.8835 H   0  0  0  0  0  0  0  0  0 34  0  0
    6.1484    4.5877   -2.8246 H   0  0  0  0  0  0  0  0  0 35  0  0
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   -5.7639   -6.1314    3.3163 H   0  0  0  0  0  0  0  0  0 37  0  0
   -5.6204   -0.0722   -0.4031 H   0  0  0  0  0  0  0  0  0 38  0  0
   -7.8681   -0.5316    0.5718 H   0  0  0  0  0  0  0  0  0 39  0  0
   10.0846    1.2294   -3.4089 H   0  0  0  0  0  0  0  0  0 40  0  0
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    3.3299    1.6857    0.6975 H   0  0  0  0  0  0  0  0  0 55  0  0
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   -2.8227   -0.1725    1.3471 H   0  0  0  0  0  0  0  0  0 57  0  0
   -2.3768   -1.8284    1.7468 H   0  0  0  0  0  0  0  0  0 58  0  0
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  1  4  2  0
  1  8  1  0
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  2 10  1  0
  3 11  1  0
  4 13  1  0
  5  6  2  0
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  7  9  2  0
  7 22  1  0
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 15 33  1  0
 16 17  1  0
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 23 29  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
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  6 39  1  0
 15 40  1  0
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 22 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  0
 24 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
M  CHG  1  29   1
M  END
> <Name>
comp195

> <IC50>
0.03

$$$$
comp196
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
   -6.5751   -4.3228    2.4701 C   0  0  0  0  0  0  0  0  0  1  0  0
   -5.5692   -5.2477    2.7195 C   0  0  0  0  0  0  0  0  0  2  0  0
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    4.7137    3.4821   -1.6908 C   0  0  0  0  0  0  0  0  0  4  0  0
   -7.0399   -1.2143    0.7294 C   0  0  0  0  0  0  0  0  0  5  0  0
    6.6289    1.5435   -1.4542 C   0  0  0  0  0  0  0  0  0  6  0  0
   -4.7912   -1.8865    0.4404 C   0  0  0  0  0  0  0  0  0  7  0  0
   -6.3344   -3.1869    1.7068 C   0  0  0  0  0  0  0  0  0  8  0  0
   -5.0318   -3.0225    1.2038 C   0  0  0  0  0  0  0  0  0  9  0  0
    5.9482    3.6616   -2.3041 C   0  0  0  0  0  0  0  0  0 10  0  0
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    1.2686   -0.0694    0.8004 C   0  0  0  0  0  0  0  0  0 14  0  0
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   -3.3071   -5.8821    2.4042 O   0  0  0  0  0  0  0  0  0 32  0  0
   -7.5657   -4.4999    2.8835 H   0  0  0  0  0  0  0  0  0 33  0  0
   -5.7639   -6.1314    3.3163 H   0  0  0  0  0  0  0  0  0 34  0  0
   -5.6204   -0.0722   -0.4031 H   0  0  0  0  0  0  0  0  0 35  0  0
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   -7.8681   -0.5316    0.5718 H   0  0  0  0  0  0  0  0  0 37  0  0
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   -2.8227   -0.1725    1.3471 H   0  0  0  0  0  0  0  0  0 58  0  0
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    2.1870    1.4865   -2.0342 H   0  0  0  0  0  0  0  0  0 61  0  0
  1  2  2  0
  1  8  1  0
  2 13  1  0
  3  5  2  0
  3  7  1  0
  4 10  1  0
  4 12  2  0
  5 25  1  0
  6 11  1  0
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  7  9  2  0
  7 22  1  0
  8  9  1  0
  8 25  2  0
  9 27  1  0
 10 11  2  0
 10 29  1  0
 11 30  1  0
 12 23  1  0
 12 26  1  0
 13 27  2  0
 13 32  1  0
 14 15  1  0
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 16 17  1  0
 16 29  1  0
 17 30  1  0
 18 19  1  0
 18 31  1  0
 19 28  1  0
 20 24  1  0
 20 31  1  0
 21 32  1  0
 22 24  1  0
 23 28  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  4 36  1  0
  5 37  1  0
  6 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
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 20 50  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 24 59  1  0
 28 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp196

> <IC50>
0.03

$$$$
comp197
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
   -1.2917   -0.3374    0.8214 O   0  0  0  0  0  0  0  0  0  1  0  0
   -2.0460   -0.0937   -0.3867 C   0  0  1  0  0  0  0  0  0  2  0  0
   -1.1504   -0.4811   -1.5798 C   0  0  0  0  0  0  0  0  0  3  0  0
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    0.9195    0.0086   -0.1858 C   0  0  2  0  0  0  0  0  0  5  0  0
   -0.0843    0.4263    0.9099 C   0  0  0  0  0  0  0  0  0  6  0  0
   -3.3510   -0.9616   -0.3370 C   0  0  2  0  0  0  0  0  0  7  0  0
   -4.4118   -0.4342    0.6904 C   0  0  1  0  0  0  0  0  0  8  0  0
   -5.6614   -1.3039    0.8594 C   0  0  0  0  0  0  0  0  0  9  0  0
   -6.9334   -0.8945    0.4165 C   0  0  0  0  0  0  0  0  0 10  0  0
   -8.0057   -1.8023    0.6778 C   0  0  0  0  0  0  0  0  0 11  0  0
   -7.8848   -2.9849    1.3041 N   0  0  0  0  0  0  0  0  0 12  0  0
   -6.6517   -3.3366    1.7062 C   0  0  0  0  0  0  0  0  0 13  0  0
   -5.5341   -2.5450    1.5137 C   0  0  0  0  0  0  0  0  0 14  0  0
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M  END
> <Name>
comp197

> <IC50>
0.0299999993294477

$$$$
comp198
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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M  END
> <Name>
comp198

> <IC50>
0.0299999993294477

$$$$
comp199
  SciTegic12152313193D

 64 68  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp199

> <IC50>
0.03

$$$$
comp200
  SciTegic12152313193D

 64 68  0  0  0  0            999 V2000
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M  CHG  1  29   1
M  END
> <Name>
comp200

> <IC50>
0.125

$$$$
comp201
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp201

> <IC50>
0.0299999993294477

$$$$
comp202
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp202

> <IC50>
0.125

$$$$
comp203
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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 19 63  1  0
M  CHG  1  19   1
M  END
> <Name>
comp203

> <IC50>
0.0299999993294477

$$$$
comp204
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp204

> <IC50>
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$$$$
comp205
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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M  END
> <Name>
comp205

> <IC50>
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comp206
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp206

> <IC50>
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comp207
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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M  CHG  1  19   1
M  END
> <Name>
comp207

> <IC50>
0.0299999993294477

$$$$
comp208
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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 31 60  1  0
 32 61  1  0
 28 62  1  0
M  CHG  1  28   1
M  END
> <Name>
comp208

> <IC50>
0.125

$$$$
comp209
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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 19 62  1  0
M  CHG  1  19   1
M  END
> <Name>
comp209

> <IC50>
0.125

$$$$
comp210
  SciTegic12152313193D

 64 68  0  0  0  0            999 V2000
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 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp210

> <IC50>
0.125

$$$$
comp211
  SciTegic12152313193D

 64 68  0  0  0  0            999 V2000
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 32 62  1  0
 33 63  1  0
 29 64  1  0
M  CHG  1  29   1
M  END
> <Name>
comp211

> <IC50>
0.25

$$$$
comp212
  SciTegic12152313193D

 63 67  0  0  0  0            999 V2000
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M  END
> <Name>
comp212

> <IC50>
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$$$$
comp213
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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M  END
> <Name>
comp213

> <IC50>
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$$$$
comp214
  SciTegic12152313193D

 60 64  0  0  0  0            999 V2000
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M  CHG  1  27   1
M  END
> <Name>
comp214

> <IC50>
0.36

$$$$
comp215
  SciTegic12152313193D

 62 66  0  0  0  0            999 V2000
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M  CHG  1  28   1
M  END
> <Name>
comp215

> <IC50>
0.33

$$$$
comp216
  SciTegic12152313193D

 60 64  0  0  0  0            999 V2000
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 27 58  1  0
 28 59  1  0
 28 60  1  0
M  CHG  1  28   1
M  END
> <Name>
comp216

> <IC50>
0.59

$$$$
comp217
  SciTegic12152313193D

 60 64  0  0  0  0            999 V2000
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  1 34  1  0
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 23 55  1  0
 24 56  1  0
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 27 58  1  0
 28 59  1  0
 28 60  1  0
M  CHG  1  28   1
M  END
> <Name>
comp217

> <IC50>
0.78

$$$$
comp218
  SciTegic12152313193D

 61 65  0  0  0  0            999 V2000
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  1 10  2  0
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 23 25  1  0
 24 28  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  4 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  8 41  1  0
 17 42  1  0
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 18 44  1  0
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 23 53  1  0
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 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
M  CHG  1  28   1
M  END
> <Name>
comp218

> <IC50>
0.74

$$$$
comp219
  SciTegic12152313193D

 55 58  0  0  0  0            999 V2000
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  1  4  1  0
  1 10  2  0
  2  3  1  0
  2 12  2  0
  3 13  2  0
  4 14  2  0
  5  8  1  0
  5 11  2  0
  6  9  2  0
  6 13  1  0
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  7 15  2  0
  8 24  2  0
  9 11  1  0
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 10 22  1  0
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 13 28  1  0
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 16 18  1  0
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 18 25  1  0
 19 23  1  0
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 20 28  1  0
 21 23  1  0
 22 25  1  0
  1 31  1  0
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  3 33  1  0
  4 34  1  0
  5 35  1  0
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  7 37  1  0
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 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
M  CHG  1  25   1
M  END
> <Name>
comp219

> <IC50>
0.28

$$$$
comp220
  SciTegic12152313193D

 55 58  0  0  0  0            999 V2000
   -0.2801    5.7313    0.8523 C   0  0  0  0  0  0  0  0  0  1  0  0
   -0.4302    5.0676    3.1705 C   0  0  0  0  0  0  0  0  0  2  0  0
    1.7431   -7.7561   -0.1818 C   0  0  0  0  0  0  0  0  0  3  0  0
    0.5512   -7.7622    0.5471 C   0  0  0  0  0  0  0  0  0  4  0  0
   -0.7993    6.9844    1.1774 C   0  0  0  0  0  0  0  0  0  5  0  0
   -0.9493    6.3208    3.4956 C   0  0  0  0  0  0  0  0  0  6  0  0
    3.5396   -4.1839   -1.3143 C   0  0  0  0  0  0  0  0  0  7  0  0
    0.5404   -5.3588    0.5310 C   0  0  0  0  0  0  0  0  0  8  0  0
    4.0681   -5.4202   -1.6259 C   0  0  0  0  0  0  0  0  0  9  0  0
    1.7392   -5.3529   -0.2021 C   0  0  0  0  0  0  0  0  0 10  0  0
   -0.0957    4.7728    1.8488 C   0  0  0  0  0  0  0  0  0 11  0  0
    2.3561   -4.1561   -0.5907 C   0  0  0  0  0  0  0  0  0 12  0  0
    2.3563   -6.5675   -0.5682 C   0  0  0  0  0  0  0  0  0 13  0  0
   -0.0512   -6.5622    0.9041 C   0  0  0  0  0  0  0  0  0 14  0  0
   -1.1338    7.2792    2.4991 C   0  0  0  0  0  0  0  0  0 15  0  0
    0.5140    1.1798   -0.6204 C   0  0  0  0  0  0  0  0  0 16  0  0
   -1.0398    0.0512    0.9821 C   0  0  0  0  0  0  0  0  0 17  0  0
   -0.0143    1.1737    0.8146 C   0  0  0  0  0  0  0  0  0 18  0  0
   -0.0078   -1.1104   -0.7874 C   0  0  0  0  0  0  0  0  0 19  0  0
   -1.7601   -7.8351    1.9601 C   0  0  0  0  0  0  0  0  0 20  0  0
    1.7780   -2.8059   -0.2495 C   0  0  0  0  0  0  0  0  0 21  0  0
    0.4646    3.4244    1.4995 C   0  0  0  0  0  0  0  0  0 22  0  0
    0.5930   -2.4569   -1.1531 C   0  0  0  0  0  0  0  0  0 23  0  0
    3.5048   -6.5976   -1.2703 N   0  0  0  0  0  0  0  0  0 24  0  0
   -0.5824    2.4705    1.1598 N   0  3  0  0  0  0  0  0  0 25  0  0
    1.0071   -0.1177   -0.9591 O   0  0  0  0  0  0  0  0  0 26  0  0
   -0.4697   -1.1902    0.5636 O   0  0  0  0  0  0  0  0  0 27  0  0
   -1.2118   -6.5639    1.6133 O   0  0  0  0  0  0  0  0  0 28  0  0
   -1.7740    8.8252    2.8999 Cl  0  0  0  0  0  0  0  0  0 29  0  0
   -0.0221    5.5092   -0.1799 H   0  0  0  0  0  0  0  0  0 30  0  0
   -0.2893    4.3265    3.9528 H   0  0  0  0  0  0  0  0  0 31  0  0
    2.1943   -8.7098   -0.4495 H   0  0  0  0  0  0  0  0  0 32  0  0
    0.1017   -8.7097    0.8317 H   0  0  0  0  0  0  0  0  0 33  0  0
   -0.9372    7.7214    0.3904 H   0  0  0  0  0  0  0  0  0 34  0  0
   -1.2056    6.5363    4.5297 H   0  0  0  0  0  0  0  0  0 35  0  0
    4.0392   -3.2740   -1.6280 H   0  0  0  0  0  0  0  0  0 36  0  0
    0.0529   -4.4304    0.8205 H   0  0  0  0  0  0  0  0  0 37  0  0
    4.9910   -5.5041   -2.1904 H   0  0  0  0  0  0  0  0  0 38  0  0
   -0.2626    1.4643   -1.3414 H   0  0  0  0  0  0  0  0  0 39  0  0
    1.3410    1.8898   -0.7276 H   0  0  0  0  0  0  0  0  0 40  0  0
   -1.3340   -0.0535    2.0322 H   0  0  0  0  0  0  0  0  0 41  0  0
   -1.9509    0.2385    0.3995 H   0  0  0  0  0  0  0  0  0 42  0  0
    0.8348    0.9555    1.4808 H   0  0  0  0  0  0  0  0  0 43  0  0
   -0.8514   -0.9013   -1.4584 H   0  0  0  0  0  0  0  0  0 44  0  0
   -2.6851   -7.6922    2.5240 H   0  0  0  0  0  0  0  0  0 45  0  0
   -1.0373   -8.3932    2.5605 H   0  0  0  0  0  0  0  0  0 46  0  0
   -1.9764   -8.3907    1.0445 H   0  0  0  0  0  0  0  0  0 47  0  0
    1.4603   -2.7935    0.8012 H   0  0  0  0  0  0  0  0  0 48  0  0
    2.5548   -2.0358   -0.3418 H   0  0  0  0  0  0  0  0  0 49  0  0
    1.1441    3.4986    0.6434 H   0  0  0  0  0  0  0  0  0 50  0  0
    1.0380    3.0088    2.3348 H   0  0  0  0  0  0  0  0  0 51  0  0
    0.9127   -2.4353   -2.2025 H   0  0  0  0  0  0  0  0  0 52  0  0
   -0.1816   -3.2299   -1.0747 H   0  0  0  0  0  0  0  0  0 53  0  0
   -1.1375    2.8430    0.3243 H   0  0  0  0  0  0  0  0  0 54  0  0
   -1.2356    2.3541    1.9993 H   0  0  0  0  0  0  0  0  0 55  0  0
  1  5  1  0
  1 11  2  0
  2  6  2  0
  2 11  1  0
  3  4  1  0
  3 13  2  0
  4 14  2  0
  5 15  2  0
  6 15  1  0
  7  9  1  0
  7 12  2  0
  8 10  2  0
  8 14  1  0
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 10 12  1  0
 10 13  1  0
 11 22  1  0
 12 21  1  0
 13 24  1  0
 14 28  1  0
 15 29  1  0
 16 18  1  0
 16 26  1  0
 17 18  1  0
 17 27  1  0
 18 25  1  0
 19 23  1  0
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 20 28  1  0
 21 23  1  0
 22 25  1  0
  1 30  1  0
  2 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  6 35  1  0
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  8 37  1  0
  9 38  1  0
 16 39  1  0
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 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 25 54  1  0
 25 55  1  0
M  CHG  1  25   1
M  END
> <Name>
comp220

> <IC50>
1,2

$$$$
