BEA_38/Syn008039/Syn008039.car
 OpenBabel12061810373D

 48 52  0  0  1  0  0  0  0  0999 V2000
    3.4637    0.4132    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -0.3500   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -0.2928    0.0502 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.1388   -1.6570   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7692   -1.5379    0.0039 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5630    0.4165   -0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7625    1.6618    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    1.6578    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939   -2.7584    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7639   -2.5386   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    2.4722    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8328   -3.1787    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9520   -0.0317   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4885    0.3500    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1388    1.6570    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5630   -0.4165    0.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0541   -0.1597    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9979    0.4179    0.1108 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1574    1.4836    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4326   -0.5788   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555    1.0726   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  1  0  0  0
  3 44  1  0  0  0  0
  4  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  1  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  7  2  0  0  0  0
  9 15  1  0  0  0  0
 10  4  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 16 17  1  0  0  0  0
 16  6  1  0  0  0  0
 16 19  1  0  0  0  0
 18 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 21 23  2  0  0  0  0
 22 20  1  6  0  0  0
 22 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 28  1  6  0  0  0
 24 23  1  0  0  0  0
 25 35  1  0  0  0  0
 26 20  1  0  0  0  0
 26 27  2  0  0  0  0
 27 31  1  0  0  0  0
 27 25  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  0  0  0  0
 30 26  1  0  0  0  0
 33 28  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  0  0  0  0
 38 35  1  0  0  0  0
 39 40  1  6  0  0  0
 39 22  1  0  0  0  0
 39 41  1  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 44 45  1  1  0  0  0
 44 41  1  0  0  0  0
 46 39  1  0  0  0  0
 46 44  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.055 41.097

$$$$
BEA_38/Syn001935/Syn001935.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
    1.5485    2.2932    2.1188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.3021    1.2831 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5246    0.0203    1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.5412    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4317   -1.6904   -0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679   -1.4781   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -0.1771   -1.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9635    1.5354    0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  6  0  0  0
  3 12  1  0  0  0  0
  4  3  2  0  0  0  0
  5 47  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 11  1  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15 18  1  0  0  0  0
 15  9  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
 19 29  1  0  0  0  0
 20 19  1  1  0  0  0
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 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 33  1  0  0  0  0
 28 19  1  0  0  0  0
 30 21  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 39  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 41 37  1  0  0  0  0
 42 44  1  0  0  0  0
 42 23  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 45 47  1  0  0  0  0
 45 41  2  0  0  0  0
 46 45  1  0  0  0  0
 47 48  1  0  0  0  0
 49 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.550 19.161

$$$$
BEA_38/Syn005186/Syn005186.car
 OpenBabel12061810373D

 53 56  0  0  1  0  0  0  0  0999 V2000
    2.8665   -2.8423   -0.3434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -1.5042   -0.0343 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.0604    0.3509    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    1.3420    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0880    2.9054    0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7826    2.2489    0.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    0.6015    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5475   -3.4608   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13  1  1  0  0  0  0
 17  9  1  0  0  0  0
 19  3  1  0  0  0  0
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 23 34  1  0  0  0  0
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 50 49  1  0  0  0  0
 51 11  1  0  0  0  0
 51 53  1  0  0  0  0
 51 52  1  0  0  0  0
M  RAD  2  48   2  49   2
M  END
>  <energy_and_gap>
-15.126  4.936

$$$$
BEA_38/Syn007870/Syn007870.car
 OpenBabel12061810373D

 54 58  0  0  1  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
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  8  7  1  0  0  0  0
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 11 22  1  0  0  0  0
 12  1  1  0  0  0  0
 15  5  1  0  0  0  0
 17  8  1  0  0  0  0
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 31 45  1  0  0  0  0
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 36 25  1  0  0  0  0
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 40 29  1  0  0  0  0
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 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.404  4.892

$$$$
BEA_38/Syn006939/Syn006939.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
    1.3559    2.0040    0.3962 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    1.3043   -0.5804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    1.0740   -1.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280    0.5593   -2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449    1.5027   -1.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 11  1  0  0  0  0
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 16  1  1  0  0  0  0
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 47 49  1  0  0  0  0
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 48 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.060  2.162

$$$$
BEA_34/Syn019098/Syn019098.car
 OpenBabel12061810373D

 52 55  0  0  1  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  6  0  0  0
  3  2  1  0  0  0  0
  3 50  1  0  0  0  0
  4  5  2  0  0  0  0
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  5  3  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
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 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
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 50 47  1  0  0  0  0
 50 51  1  0  0  0  0
 52 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.213 83.271

$$$$
BEA_34/Syn020515/Syn020515.car
 OpenBabel12061810373D

 51 53  0  0  1  0  0  0  0  0999 V2000
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 12  5  1  0  0  0  0
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 49 51  1  0  0  0  0
 49 20  1  0  0  0  0
 50 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.112 79.411

$$$$
BEA_34/Syn006787/Syn006787.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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 48  5  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
M  RAD  2  45   2  46   2
M  END
>  <energy_and_gap>
-15.180 75.745

$$$$
BEA_34/Syn008822/Syn008822.car
 OpenBabel12061810373D

 51 53  0  0  1  0  0  0  0  0999 V2000
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 49 51  1  0  0  0  0
 50 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.314 45.477

$$$$
BEA_34/Syn010223/Syn010223.car
 OpenBabel12061810373D

 47 49  0  0  1  0  0  0  0  0999 V2000
   -4.6678    0.0427   -0.5617 C   0  0  1  0  0  0  0  0  0  0  0  0
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 10  6  1  0  0  0  0
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M  RAD  2  42   2  43   2
M  END
>  <energy_and_gap>
-15.039 39.418

$$$$
BEA_34/Syn004118/Syn004118.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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  1  6  1  1  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 42  1  0  0  0  0
  5  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11 13  1  0  0  0  0
 11  2  1  0  0  0  0
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 33 21  1  0  0  0  0
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 36 25  1  0  0  0  0
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 48 45  1  0  0  0  0
 48 49  1  0  0  0  0
 50 48  1  0  0  0  0
M  RAD  2  45   2  46   2
M  END
>  <energy_and_gap>
-15.088 39.002

$$$$
BEA_34/Syn016398/Syn016398.car
 OpenBabel12061810373D

 52 55  0  0  1  0  0  0  0  0999 V2000
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  1  6  1  1  0  0  0
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  5 50  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 11 13  1  0  0  0  0
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 25 20  1  0  0  0  0
 25 36  1  0  0  0  0
 26 21  1  0  0  0  0
 27 38  1  0  0  0  0
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 28 25  2  0  0  0  0
 29 24  2  0  0  0  0
 29 28  1  0  0  0  0
 30 26  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 35 24  1  0  0  0  0
 37 26  1  0  0  0  0
 39 28  1  0  0  0  0
 40 29  1  0  0  0  0
 41 30  1  0  0  0  0
 42 31  1  0  0  0  0
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 46 43  1  0  0  0  0
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 48 49  1  0  0  0  0
 50 51  1  0  0  0  0
 50 48  1  0  0  0  0
 52 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.666 33.350

$$$$
BEA_34/Syn015057/Syn015057.car
 OpenBabel12061810373D

 52 54  0  0  1  0  0  0  0  0999 V2000
   -4.1163    1.0417    0.1785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2339    1.6769   -0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  1  0  0  0
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  5 50  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
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 12 11  1  0  0  0  0
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 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
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 18 26  1  0  0  0  0
 19 33  1  0  0  0  0
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 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 26  2  0  0  0  0
 27 39  1  0  0  0  0
 28 44  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 30 15  1  0  0  0  0
 31 17  1  0  0  0  0
 32 19  1  0  0  0  0
 34 21  1  0  0  0  0
 35 22  1  0  0  0  0
 40 23  1  0  0  0  0
 40 43  1  0  0  0  0
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 41 40  1  0  0  0  0
 44 45  1  0  0  0  0
 46 44  1  0  0  0  0
 47 48  1  1  0  0  0
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 47 50  1  0  0  0  0
 49 48  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  RAD  2  47   2  48   2
M  END
>  <energy_and_gap>
-15.153 20.133

$$$$
BEA_34/Syn007099/Syn007099.car
 OpenBabel12061810373D

 42 45  0  0  1  0  0  0  0  0999 V2000
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 10  3  1  0  0  0  0
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 38  7  1  0  0  0  0
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 40 19  1  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.016  4.200

$$$$
BEA_34/Syn012245/Syn012245.car
 OpenBabel12061810373D

 52 54  0  0  1  0  0  0  0  0999 V2000
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 50 52  1  0  0  0  0
 50 47  1  0  0  0  0
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M  RAD  2  47   2  48   2
M  END
>  <energy_and_gap>
-15.286  3.313

$$$$
BEA_34/Syn014428/Syn014428.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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 10  6  1  0  0  0  0
 11  2  1  0  0  0  0
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 48 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.279  3.288

$$$$
BEA_34/Syn015912/Syn015912.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <energy_and_gap>
-15.289  2.520

$$$$
BEA_34/Syn017021/Syn017021.car
 OpenBabel12061810373D

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M  END
>  <energy_and_gap>
-16.167  2.456

$$$$
BEA_34/Syn011423/Syn011423.car
 OpenBabel12061810373D

 48 50  0  0  1  0  0  0  0  0999 V2000
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 19 27  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 20 23  2  0  0  0  0
 21 28  1  0  0  0  0
 22 20  1  0  0  0  0
 23 31  1  0  0  0  0
 24 23  1  0  0  0  0
 24 32  1  0  0  0  0
 25 22  2  0  0  0  0
 25 26  1  0  0  0  0
 26 24  2  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 15  1  0  0  0  0
 35 38  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  1  0  0  0  0
 39  5  1  0  0  0  0
 39 42  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 43  2  0  0  0  0
 42 46  1  0  0  0  0
 43 45  1  0  0  0  0
 44 43  1  0  0  0  0
 46 48  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.547  2.349

$$$$
BEA_34/Syn009527/Syn009527.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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   -0.9096    2.5593    0.0027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.4195   -1.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9975    1.1357   -2.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4005   -1.1482    1.5095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.8993   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -1.8400   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801   -1.5278   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.2725   -1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7662    0.3708    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3453   -1.1768    3.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6763   -1.7263    2.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5779    2.1762   -0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    2.6355    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    1.1117    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -0.8160    2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520    0.2229    2.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374   -0.9470    2.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.4951    3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -2.0948   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632   -2.1549    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -3.1108   -0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -1.1358   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.5469   -2.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987   -2.5530   -2.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.8868   -3.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5940    0.2534   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2690    0.7058   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1491    0.2148    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  1  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 15  1  6  0  0  0
 17 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 37  1  0  0  0  0
 21 27  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 24  2  0  0  0  0
 23 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
 29 15  1  0  0  0  0
 30 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  1  0  0  0  0
 34 26  1  0  0  0  0
 37 38  1  0  0  0  0
 37 40  1  0  0  0  0
 39 37  1  0  0  0  0
 41 17  1  0  0  0  0
 41 42  1  0  0  0  0
 43 41  1  0  0  0  0
 44 48  1  0  0  0  0
 44 41  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
 48  5  1  0  0  0  0
 48 50  1  0  0  0  0
 49 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.082  2.201

$$$$
BEA_34/Syn009214/Syn009214.car
 OpenBabel12061810373D

 47 49  0  0  1  0  0  0  0  0999 V2000
   -2.8093    1.0102    0.6255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7531    0.2510    0.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639    0.3879   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064    1.2765   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.6431   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    1.1276    1.9842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3668   -0.1646   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516    1.6974   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    0.6240    2.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650    1.7215    2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513   -0.5923    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4491    0.0599    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -1.2603    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2879   -1.1842    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    0.3486    0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126    0.6096    0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1134   -0.4455   -0.0048 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.9576    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -1.4496   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -1.5922   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9900    1.8360    0.6423 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0537   -1.8366   -1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0423   -2.0032    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.6400    1.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1977   -2.4754   -1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -2.8776   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9866    2.5948   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0405    3.0905    0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  1  0  0  0
  2  1  1  0  0  0  0
  2 11  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5 45  1  0  0  0  0
  5  1  1  0  0  0  0
  6 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 11  1  0  0  0  0
 15 39  1  0  0  0  0
 16 15  1  0  0  0  0
 16 21  1  6  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 20 23  2  0  0  0  0
 21 28  1  0  0  0  0
 22 20  1  0  0  0  0
 23 31  1  0  0  0  0
 24 23  1  0  0  0  0
 24 32  1  0  0  0  0
 25 22  2  0  0  0  0
 25 26  1  0  0  0  0
 26 24  2  0  0  0  0
 27 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 22  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 17  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  0  0  0  0
 38 35  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 42 43  1  1  0  0  0
 42 45  1  0  0  0  0
 42 39  1  0  0  0  0
 44 43  1  0  0  0  0
 45 47  1  0  0  0  0
 46 45  1  0  0  0  0
M  RAD  2  42   2  43   2
M  END
>  <energy_and_gap>
-15.255  2.108

$$$$
BEA_34/Syn016241/Syn016241.car
 OpenBabel12061810373D

 49 51  0  0  1  0  0  0  0  0999 V2000
    4.1304    2.1436    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1791    0.7214    0.0686 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.2550    0.9390   -1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8800    0.2265   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7128    0.0144   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5810   -2.0609   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278   -1.0929   -0.6440 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1235    2.2887   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5702   -2.5959    0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -2.4963    2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6006   -1.2968   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3852   -0.7833   -0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401   -0.0709    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2163    1.1929    2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  1  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  1  0  0  0  0
 17 14  1  0  0  0  0
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 29 24  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 44 41  1  0  0  0  0
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 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.111  2.107

$$$$
BEA_40/Syn017372/Syn017372.car
 OpenBabel12061810373D

 53 56  0  0  1  0  0  0  0  0999 V2000
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  1 13  1  0  0  0  0
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  4 10  2  0  0  0  0
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  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10  9  1  0  0  0  0
 11 22  1  0  0  0  0
 12  1  1  0  0  0  0
 14  5  1  0  0  0  0
 16  7  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 22  1  0  0  0  0
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 30 26  1  0  0  0  0
 31 28  1  0  0  0  0
 31 37  1  0  0  0  0
 32 31  2  0  0  0  0
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 38 33  1  0  0  0  0
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 41 35  1  0  0  0  0
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 49 48  1  0  0  0  0
 49 30  1  0  0  0  0
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 51  3  1  0  0  0  0
 51 49  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.087 83.266

$$$$
BEA_40/Syn026819/Syn026819.car
 OpenBabel12061810373D

 52 54  0  0  1  0  0  0  0  0999 V2000
   -3.4805   -2.6229    1.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -1.4146    0.4546 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0837    0.0339   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    0.6943   -1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4239    2.0727   -1.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995    2.7380   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    2.0621   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    2.7817    0.2650 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 10  2  0  0  0  0
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  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
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 12  1  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
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 23 31  1  0  0  0  0
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 28 27  1  0  0  0  0
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 30 23  1  0  0  0  0
 33 26  1  0  0  0  0
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 40 44  1  0  0  0  0
 41 40  1  0  0  0  0
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 43 40  1  0  0  0  0
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 45 47  1  0  0  0  0
 46 45  1  0  0  0  0
 48 49  1  0  0  0  0
 50 52  1  0  0  0  0
 50  3  1  0  0  0  0
 50 48  1  0  0  0  0
 51 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.052 78.887

$$$$
BEA_40/Syn028770/Syn028770.car
 OpenBabel12061810373D

 47 49  0  0  1  0  0  0  0  0999 V2000
   -1.1889   -0.9802    1.8509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.2233    1.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6356    0.3659    0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7647    1.4725    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    1.0637    0.9475 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2973    0.7283   -1.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6126    0.6247   -2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899    0.0500   -1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
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  2  1  1  6  0  0  0
  3 20  1  0  0  0  0
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  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6 43  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
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  9 10  2  0  0  0  0
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 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
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 31 38  1  0  0  0  0
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 41 38  1  0  0  0  0
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 43 44  1  0  0  0  0
 45 47  1  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.449 68.429

$$$$
BEA_40/Syn032464/Syn032464.car
 OpenBabel12061810373D

 54 56  0  0  0  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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 52 54  1  0  0  0  0
 52 53  1  0  0  0  0
M  RAD  1  46   2
M  END
>  <energy_and_gap>
-15.380 65.592

$$$$
BEA_40/Syn065206/Syn065206.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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 41  3  1  0  0  0  0
 41 43  1  0  0  0  0
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 48 30  1  0  0  0  0
 48 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.089 55.377

$$$$
BEA_40/Syn089418/Syn089418.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
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  6  7  1  0  0  0  0
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 10  9  1  0  0  0  0
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 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
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 16  5  1  0  0  0  0
 20  7  1  0  0  0  0
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 38  9  1  0  0  0  0
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 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.149 54.937

$$$$
BEA_40/Syn085891/Syn085891.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
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   -3.3183   -1.9729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  6  2  0  0  0  0
 11  2  2  0  0  0  0
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 12  1  1  0  0  0  0
 15  4  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.652 53.572

$$$$
BEA_40/Syn006217/Syn006217.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
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    1.4548    1.0649   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  3  2  0  0  0  0
  5 16  1  0  0  0  0
  6  5  1  0  0  0  0
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  9 40  1  0  0  0  0
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 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 11  2  2  0  0  0  0
 13  1  1  0  0  0  0
 15  4  1  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19  7  1  0  0  0  0
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 45 27  1  0  0  0  0
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 47 40  1  0  0  0  0
 47 45  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.073 52.125

$$$$
BEA_40/Syn051363/Syn051363.car
 OpenBabel12061810373D

 53 55  0  0  1  0  0  0  0  0999 V2000
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  6 14  1  0  0  0  0
  7  6  1  0  0  0  0
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  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  1  0  0  0  0
 15  8  1  0  0  0  0
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 18 16  1  0  0  0  0
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 51  3  1  0  0  0  0
 51 53  1  0  0  0  0
 51 47  1  0  0  0  0
 52 51  1  0  0  0  0
M  RAD  1  45   2
M  END
>  <energy_and_gap>
-15.574 51.202

$$$$
BEA_40/Syn046336/Syn046336.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11  1  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
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 17 16  1  0  0  0  0
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 23 20  1  0  0  0  0
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 31 28  1  0  0  0  0
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 40 38  1  0  0  0  0
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 46 48  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.164 50.769

$$$$
BEA_40/Syn043546/Syn043546.car
 OpenBabel12061810373D

 55 57  0  0  1  0  0  0  0  0999 V2000
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M  RAD  1  47   2
M  END
>  <energy_and_gap>
-15.045 50.319

$$$$
BEA_40/Syn082688/Syn082688.car
 OpenBabel12061810373D

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 54 52  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.032 47.081

$$$$
BEA_40/Syn039979/Syn039979.car
 OpenBabel12061810373D

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 25 40  1  0  0  0  0
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 44 42  1  0  0  0  0
 45  9  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.778 46.311

$$$$
BEA_40/Syn047516/Syn047516.car
 OpenBabel12061810373D

 50 54  0  0  1  0  0  0  0  0999 V2000
   -0.2259    2.8837   -0.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    1.7350   -0.0140 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.3174   -2.2512    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
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 10  9  2  0  0  0  0
 11 12  1  0  0  0  0
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 12  7  1  0  0  0  0
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 13  4  1  0  0  0  0
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 16  1  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
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 31 30  1  0  0  0  0
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 41 42  1  6  0  0  0
 41  3  1  0  0  0  0
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 46 47  1  1  0  0  0
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 48 41  1  0  0  0  0
 48 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.207 44.222

$$$$
BEA_40/Syn030827/Syn030827.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
   -2.5540   -0.0805    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8618   -1.4491   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  1  0  0  0  0
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  4 38  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
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 11  7  1  0  0  0  0
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 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
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 18 11  1  0  0  0  0
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 20  3  1  0  0  0  0
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 23 20  1  0  0  0  0
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 45 38  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.248 43.228

$$$$
BEA_40/Syn052016/Syn052016.car
 OpenBabel12061810373D

 51 53  0  0  0  0  0  0  0  0999 V2000
    3.1759    2.2824   -0.6628 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9059   -2.5524    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8 12  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
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 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 14  1  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 21 23  1  0  0  0  0
 21  9  1  0  0  0  0
 22 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 29  1  0  0  0  0
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 45 49  1  0  0  0  0
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 46 45  2  0  0  0  0
 48 46  1  0  0  0  0
 49 51  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.468 42.528

$$$$
BEA_40/Syn012031/Syn012031.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
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  4 15  1  0  0  0  0
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  8 12  1  0  0  0  0
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 12 42  1  0  0  0  0
 13  1  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 21 24  1  0  0  0  0
 21  9  1  0  0  0  0
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 23 21  1  0  0  0  0
 25 34  1  0  0  0  0
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 27 48  1  0  0  0  0
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 31 26  1  0  0  0  0
 32 25  1  0  0  0  0
 36 29  1  0  0  0  0
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 38 31  1  0  0  0  0
 38 39  1  0  0  0  0
 40 38  1  0  0  0  0
 41 38  1  0  0  0  0
 42 44  1  0  0  0  0
 43 42  1  0  0  0  0
 45 42  1  0  0  0  0
 45 47  1  0  0  0  0
 45 46  1  0  0  0  0
 48 45  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.256 42.225

$$$$
BEA_40/Syn029849/Syn029849.car
 OpenBabel12061810373D

 47 49  0  0  1  0  0  0  0  0999 V2000
    2.6611    1.4009    0.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.6374    0.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6789    0.5543   -0.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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  2  7  1  6  0  0  0
  3  2  1  0  0  0  0
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  5  3  1  0  0  0  0
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  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
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 10  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11  8  1  0  0  0  0
 11 19  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 15  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  0  0  0  0
 25 29  1  0  0  0  0
 25 45  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
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 28 35  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 33 30  1  0  0  0  0
 34 30  1  0  0  0  0
 35 37  1  0  0  0  0
 36 35  1  0  0  0  0
 38 35  1  0  0  0  0
 39  3  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 39  1  6  0  0  0
 42 45  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 47  1  0  0  0  0
 46 45  1  0  0  0  0
M  RAD  2  42   2  43   2
M  END
>  <energy_and_gap>
-15.154 41.988

$$$$
BEA_40/Syn093816/Syn093816.car
 OpenBabel12061810373D

 51 53  0  0  1  0  0  0  0  0999 V2000
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  1 13  1  0  0  0  0
  2  1  1  6  0  0  0
  2  6  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  1  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 11  2  0  0  0  0
 12 19  1  0  0  0  0
 14  1  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  0  0  0  0
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 25 24  1  0  0  0  0
 28 33  1  6  0  0  0
 29 28  1  0  0  0  0
 29 38  1  0  0  0  0
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 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 30  1  0  0  0  0
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 38 41  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
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 44 42  1  0  0  0  0
 45 47  2  0  0  0  0
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 46 45  1  0  0  0  0
 47 48  1  0  0  0  0
 49  3  1  0  0  0  0
 49 47  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.424 41.364

$$$$
BEA_40/Syn036285/Syn036285.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
   -5.0858    2.8020   -0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    1.8396   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0936   -1.7123   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161   -2.0003   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4737    0.9630   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1867    1.2496    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -2.2155   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5839   -0.7946   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212    2.2694    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9660   -2.5174   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894    1.9027    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1857    1.7293   -0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2008    2.9264    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1882    1.7258    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -1.1290    0.0030 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6290   -2.1998    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 12  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  8  1  0  0  0  0
 18 11  1  0  0  0  0
 20  7  1  0  0  0  0
 20 23  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 24 34  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
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 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 26  1  0  0  0  0
 30 25  1  0  0  0  0
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 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 34  1  0  0  0  0
 38 39  1  6  0  0  0
 38  9  1  0  0  0  0
 38 40  1  0  0  0  0
 40 42  1  0  0  0  0
 40 41  1  0  0  0  0
 43 44  1  1  0  0  0
 43 40  1  0  0  0  0
 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.138 40.305

$$$$
BEA_40/Syn045681/Syn045681.car
 OpenBabel12061810373D

 47 49  0  0  1  0  0  0  0  0999 V2000
    2.5137    1.4088    0.1116 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015    1.6108    0.0447 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5392    0.4973   -0.2200 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7304    0.0865   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4552   -0.4861   -0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5826    2.8345    0.2227 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -1.6427    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    0.0030   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3407   -0.5954   -1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -2.2366    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0875   -1.4804   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    2.9187    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181    3.6836    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -2.0661    1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.8581   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8552   -3.1010    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4950    2.4500    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    3.0458   -0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999    3.0760    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    1.9902    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678    0.0427   -0.5617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6214   -0.8733   -0.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6359   -1.5044    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8635    0.8350   -2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383    1.5963   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288   -1.2026   -1.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1959   -2.0172   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274   -1.5122   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0375   -0.6917   -0.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    0.1804    0.9495 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1141   -0.5557    1.8752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -0.5507    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464    0.8583    1.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1564    1.0622    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9641    1.8279    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 10 12  1  0  0  0  0
 11  8  1  0  0  0  0
 11 19  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 20 12  1  0  0  0  0
 21 24  1  0  0  0  0
 21 23  1  0  0  0  0
 22 21  1  0  0  0  0
 25 30  1  6  0  0  0
 25 29  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 31  1  0  0  0  0
 27 28  2  0  0  0  0
 28 32  1  0  0  0  0
 29 45  1  0  0  0  0
 29 28  1  0  0  0  0
 30 34  1  0  0  0  0
 33 30  1  0  0  0  0
 35 36  1  0  0  0  0
 35 26  1  0  0  0  0
 37 35  1  0  0  0  0
 38 35  1  0  0  0  0
 39  3  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 39  1  6  0  0  0
 42 45  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 47 45  1  0  0  0  0
M  RAD  2  42   2  43   2
M  END
>  <energy_and_gap>
-15.676 40.229

$$$$
BEA_40/Syn022674/Syn022674.car
 OpenBabel12061810373D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -3.0147   -3.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -1.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695    0.0990   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  4  1  0  0  0  0
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 44 37  1  0  0  0  0
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 46 44  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.119 39.567

$$$$
BEA_40/Syn035176/Syn035176.car
 OpenBabel12061810373D

 48 50  0  0  0  0  0  0  0  0999 V2000
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 21  9  1  0  0  0  0
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 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.193 39.009

$$$$
BEA_40/Syn052319/Syn052319.car
 OpenBabel12061810373D

 48 50  0  0  1  0  0  0  0  0999 V2000
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 46  3  1  0  0  0  0
 46 42  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.362 38.357

$$$$
BEA_40/Syn027189/Syn027189.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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 13  1  1  0  0  0  0
 17  6  1  0  0  0  0
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 50 48  1  0  0  0  0
M  RAD  2  45   2  46   2
M  END
>  <energy_and_gap>
-15.120 26.302

$$$$
BEA_40/Syn045021/Syn045021.car
 OpenBabel12061810373D

 56 59  0  0  1  0  0  0  0  0999 V2000
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 17  5  1  0  0  0  0
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 26  8  1  0  0  0  0
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 54 56  1  0  0  0  0
 55 54  1  0  0  0  0
M  RAD  1  48   2
M  END
>  <energy_and_gap>
-15.533  9.868

$$$$
BEA_40/Syn024140/Syn024140.car
 OpenBabel12061810373D

 48 51  0  0  1  0  0  0  0  0999 V2000
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  4  5  1  0  0  0  0
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  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7 16  1  0  0  0  0
  8  6  1  0  0  0  0
  9 19  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11  4  2  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
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 14  1  1  0  0  0  0
 18  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 24  1  0  0  0  0
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 23 21  1  0  0  0  0
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 26 31  1  0  0  0  0
 27 30  1  0  0  0  0
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 29 25  1  0  0  0  0
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 39 25  1  0  0  0  0
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 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 48  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.452  9.825

$$$$
BEA_40/Syn017526/Syn017526.car
 OpenBabel12061810373D

 45 47  0  0  1  0  0  0  0  0999 V2000
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  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
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  9 43  1  0  0  0  0
 10  9  1  0  0  0  0
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 12  1  1  0  0  0  0
 14  5  1  0  0  0  0
 16  6  1  0  0  0  0
 18  3  1  0  0  0  0
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 26 30  1  0  0  0  0
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 36 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 26  1  0  0  0  0
 41 43  1  0  0  0  0
 42 41  1  0  0  0  0
 43 45  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.028  9.211

$$$$
BEA_40/Syn045034/Syn045034.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
   -0.8982    1.4028   -0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9967    2.6969   -0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
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 10 20  1  0  0  0  0
 10  7  1  0  0  0  0
 11 21  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 16  6  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
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 29 30  2  0  0  0  0
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 31 42  1  0  0  0  0
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 33 30  1  0  0  0  0
 34 29  1  0  0  0  0
 37 33  1  0  0  0  0
 38 28  1  0  0  0  0
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 46 47  1  0  0  0  0
 48 50  1  0  0  0  0
 49 48  1  0  0  0  0
M  RAD  2  45   2  46   2
M  END
>  <energy_and_gap>
-15.153  9.167

$$$$
BEA_40/Syn031540/Syn031540.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
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  1 11  1  6  0  0  0
  1  5  1  0  0  0  0
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  2 40  1  0  0  0  0
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  3  6  1  0  0  0  0
  4  3  2  0  0  0  0
  4  9  1  0  0  0  0
  5  4  1  0  0  0  0
  6 12  1  0  0  0  0
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  8 13  1  0  0  0  0
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 14  9  1  0  0  0  0
 17 11  1  0  0  0  0
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 19  5  1  0  0  0  0
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 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.179  6.150

$$$$
BEA_40/Syn023629/Syn023629.car
 OpenBabel12061810373D

 50 54  0  0  1  0  0  0  0  0999 V2000
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   -1.1075    1.7014    0.0057 C   0  0  1  0  0  0  0  0  0  0  0  0
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 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
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 26  8  1  0  0  0  0
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 48 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.067  6.128

$$$$
BEA_40/Syn028766/Syn028766.car
 OpenBabel12061810373D

 50 53  0  0  1  0  0  0  0  0999 V2000
   -2.6773   -1.2242    0.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6473   -1.0213    0.9646 N   0  0  0  0  0  0  0  0  0  0  0  0
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 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 18 11  1  0  0  0  0
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 19  5  1  0  0  0  0
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 40 33  1  0  0  0  0
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 48 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.042  5.957

$$$$
BEA_40/Syn066404/Syn066404.car
 OpenBabel12061810373D

 55 57  0  0  1  0  0  0  0  0999 V2000
   -1.5765    2.2005   -2.0736 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1492    1.1757   -1.3397 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4  5  1  0  0  0  0
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  6  8  2  0  0  0  0
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  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13  1  1  0  0  0  0
 14  5  1  0  0  0  0
 16  7  1  0  0  0  0
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 53  3  1  0  0  0  0
 53 49  1  0  0  0  0
 54 53  1  0  0  0  0
 55 53  1  0  0  0  0
M  RAD  1  47   2
M  END
>  <energy_and_gap>
-15.685  5.200

$$$$
BEA_40/Syn049496/Syn049496.car
 OpenBabel12061810373D

 54 56  0  0  1  0  0  0  0  0999 V2000
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  8 12  1  0  0  0  0
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 10  3  1  0  0  0  0
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 13  1  1  0  0  0  0
 14  1  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 21 23  1  0  0  0  0
 21  9  1  0  0  0  0
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 25 30  1  1  0  0  0
 25 29  1  0  0  0  0
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 33 30  1  0  0  0  0
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 36 35  1  0  0  0  0
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 53 52  1  0  0  0  0
 54 52  1  0  0  0  0
M  RAD  1  46   2
M  END
>  <energy_and_gap>
-15.579  5.088

$$$$
BEA_40/Syn036824/Syn036824.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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 11  3  1  0  0  0  0
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 13  7  1  0  0  0  0
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 46 48  1  0  0  0  0
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 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.460  4.883

$$$$
BEA_40/Syn063836/Syn063836.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
   -2.3972   -0.2019    0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  6  1  1  0  0  0
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  7 10  1  0  0  0  0
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 10  6  2  0  0  0  0
 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
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 16  5  1  0  0  0  0
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 20  7  1  0  0  0  0
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 31 28  1  0  0  0  0
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 43 45  1  0  0  0  0
 43 44  1  1  0  0  0
 45 47  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.368  4.440

$$$$
BEA_40/Syn024507/Syn024507.car
 OpenBabel12061810373D

 52 54  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
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 11  2  2  0  0  0  0
 12  1  1  0  0  0  0
 17  8  1  0  0  0  0
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 19  7  1  0  0  0  0
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 29 24  1  0  0  0  0
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 33 35  1  0  0  0  0
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 37 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 44 40  1  0  0  0  0
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 47 49  1  0  0  0  0
 47 23  1  0  0  0  0
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 50  9  1  0  0  0  0
 50 46  1  0  0  0  0
 51 50  1  0  0  0  0
 52 50  1  0  0  0  0
M  RAD  1  44   2
M  END
>  <energy_and_gap>
-15.009  4.316

$$$$
BEA_40/Syn091634/Syn091634.car
 OpenBabel12061810373D

 53 54  0  0  1  0  0  0  0  0999 V2000
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M  RAD  1  45   2
M  END
>  <energy_and_gap>
-15.291  4.143

$$$$
BEA_40/Syn025567/Syn025567.car
 OpenBabel12061810373D

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M  END
>  <energy_and_gap>
-15.014  4.087

$$$$
BEA_40/Syn051513/Syn051513.car
 OpenBabel12061810373D

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 22 20  1  0  0  0  0
 24 29  1  6  0  0  0
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 28 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 29  1  0  0  0  0
 34 25  1  0  0  0  0
 34 37  1  0  0  0  0
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 36 34  1  0  0  0  0
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 40 38  1  0  0  0  0
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 41 38  1  0  0  0  0
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 48 47  1  0  0  0  0
 49 48  1  0  0  0  0
 51 53  1  0  0  0  0
 51 52  1  0  0  0  0
M  RAD  1  45   2
M  END
>  <energy_and_gap>
-15.103  4.044

$$$$
BEA_40/Syn021302/Syn021302.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
   -1.6410   -2.3345   -0.0312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134   -1.3102   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7297   -2.8662   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    0.5322    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4568   -0.9762    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  6  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
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  8  2  2  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11  7  1  0  0  0  0
 13  1  1  0  0  0  0
 15  5  1  0  0  0  0
 17 10  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 18  1  0  0  0  0
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 25 22  1  0  0  0  0
 26 45  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 28  1  0  0  0  0
 32 27  1  0  0  0  0
 35 31  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 38 36  1  0  0  0  0
 40 41  1  6  0  0  0
 40  9  1  0  0  0  0
 40 47  1  0  0  0  0
 42 40  1  0  0  0  0
 42 45  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.070  4.035

$$$$
BEA_40/Syn024459/Syn024459.car
 OpenBabel12061810373D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -2.8064    3.6118   -0.9471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668    2.2272   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    1.6790   -1.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    0.3188   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6236   -0.9641    0.7514 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4218    1.3944    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 12  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 17 11  1  0  0  0  0
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 47 48  1  0  0  0  0
 47  6  1  0  0  0  0
 47 45  1  0  0  0  0
 49 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.185  4.015

$$$$
BEA_40/Syn073385/Syn073385.car
 OpenBabel12061810373D

 47 49  0  0  1  0  0  0  0  0999 V2000
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   -1.4078   -1.3517   -1.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  8  1  1  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  0  0  0  0
  7 24  1  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9  6  1  6  0  0  0
  9 13  1  0  0  0  0
 10  7  1  0  0  0  0
 11 21  1  0  0  0  0
 12 10  2  0  0  0  0
 12  9  1  0  0  0  0
 13 11  2  0  0  0  0
 13 23  1  0  0  0  0
 16  6  1  0  0  0  0
 17  6  1  0  0  0  0
 19  8  1  0  0  0  0
 20 10  1  0  0  0  0
 22 12  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 24  1  0  0  0  0
 28 33  1  1  0  0  0
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 29 30  1  0  0  0  0
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 31 30  2  0  0  0  0
 31 35  1  0  0  0  0
 32 31  1  0  0  0  0
 36 33  1  0  0  0  0
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 38 40  1  0  0  0  0
 38 39  1  0  0  0  0
 41 38  1  0  0  0  0
 43  3  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 32  1  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.289  4.005

$$$$
BEA_40/Syn050377/Syn050377.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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    3.2227   -1.6121   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0  0  0  0
  2  6  1  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  3 13  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  2  2  0  0  0  0
  6  8  2  0  0  0  0
  7 11  2  0  0  0  0
  7  6  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11  9  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 17 10  1  0  0  0  0
 19 11  1  0  0  0  0
 21 13  1  0  0  0  0
 23 13  1  0  0  0  0
 24  4  1  0  0  0  0
 24 25  1  0  0  0  0
 26 24  1  0  0  0  0
 27 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
 30 33  1  0  0  0  0
 31 30  1  0  0  0  0
 32 28  1  0  0  0  0
 32 31  1  0  0  0  0
 33 37  1  0  0  0  0
 33 36  1  0  0  0  0
 35 32  1  0  0  0  0
 38 41  1  0  0  0  0
 38 28  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 42 31  1  0  0  0  0
 42 43  1  0  0  0  0
 44 42  1  0  0  0  0
 45 46  1  1  0  0  0
 45 42  1  0  0  0  0
 45 48  1  0  0  0  0
 47 46  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  RAD  2  45   2  46   2
M  END
>  <energy_and_gap>
-15.669  3.962

$$$$
BEA_40/Syn070892/Syn070892.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
   -2.5988   -0.0612    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5146    0.9666    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3  2  1  0  0  0  0
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  5  4  1  0  0  0  0
  5 10  1  1  0  0  0
  6  5  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 43  1  0  0  0  0
  9 20  1  0  0  0  0
  9  7  1  0  0  0  0
 10 15  1  0  0  0  0
 12  4  1  0  0  0  0
 14 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 20  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 26 25  2  0  0  0  0
 26 29  1  0  0  0  0
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 28 27  1  0  0  0  0
 28 24  1  0  0  0  0
 29 33  1  0  0  0  0
 31 28  1  0  0  0  0
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 34 27  1  0  0  0  0
 34 35  1  0  0  0  0
 36 34  1  0  0  0  0
 37 34  1  0  0  0  0
 38 39  1  6  0  0  0
 38 24  1  0  0  0  0
 38 45  1  0  0  0  0
 40 38  1  0  0  0  0
 40 43  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.276  3.901

$$$$
BEA_40/Syn051425/Syn051425.car
 OpenBabel12061810373D

 52 54  0  0  1  0  0  0  0  0999 V2000
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  1 12  1  0  0  0  0
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  3  2  1  0  0  0  0
  3 18  1  0  0  0  0
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  5 14  1  0  0  0  0
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  8  2  2  0  0  0  0
  9 22  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
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 13  1  1  0  0  0  0
 15  5  1  0  0  0  0
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 50 11  1  0  0  0  0
 50 48  1  0  0  0  0
 51 50  1  0  0  0  0
 52 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.115  3.899

$$$$
BEA_40/Syn095751/Syn095751.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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 10  7  1  0  0  0  0
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 15  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 51  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.685  3.829

$$$$
BEA_40/Syn054257/Syn054257.car
 OpenBabel12061810373D

 55 57  0  0  1  0  0  0  0  0999 V2000
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 53  9  1  0  0  0  0
 53 49  1  0  0  0  0
 54 53  1  0  0  0  0
 55 53  1  0  0  0  0
M  RAD  1  47   2
M  END
>  <energy_and_gap>
-15.204  3.795

$$$$
BEA_40/Syn094983/Syn094983.car
 OpenBabel12061810373D

 53 56  0  0  1  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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 12  1  1  0  0  0  0
 14  5  1  0  0  0  0
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 51  3  1  0  0  0  0
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 52 51  1  0  0  0  0
 53 51  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.082  3.792

$$$$
BEA_40/Syn027732/Syn027732.car
 OpenBabel12061810373D

 48 52  0  0  1  0  0  0  0  0999 V2000
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 14  5  1  0  0  0  0
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 18  9  1  0  0  0  0
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 44  3  1  0  0  0  0
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 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.098  3.666

$$$$
BEA_40/Syn020147/Syn020147.car
 OpenBabel12061810373D

 52 55  0  0  1  0  0  0  0  0999 V2000
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 10  8  2  0  0  0  0
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 12  1  1  0  0  0  0
 14  5  1  0  0  0  0
 17  9  1  0  0  0  0
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 19  3  1  0  0  0  0
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 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.172  3.591

$$$$
BEA_40/Syn020917/Syn020917.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
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 15  5  1  0  0  0  0
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 21  3  1  0  0  0  0
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 47 40  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.161  3.564

$$$$
BEA_40/Syn028404/Syn028404.car
 OpenBabel12061810373D

 54 58  0  0  1  0  0  0  0  0999 V2000
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 12  1  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
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 29 38  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
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 40 33  1  0  0  0  0
 41 28  1  0  0  0  0
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 50 51  1  1  0  0  0
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 52 45  1  0  0  0  0
 52 50  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.214  3.560

$$$$
BEA_40/Syn050850/Syn050850.car
 OpenBabel12061810373D

 51 53  0  0  1  0  0  0  0  0999 V2000
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  1 21  1  0  0  0  0
  2  7  1  6  0  0  0
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  3  5  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  4  2  0  0  0  0
  6  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
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  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
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 13  5  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 19 11  1  0  0  0  0
 21 24  1  0  0  0  0
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 28 49  1  0  0  0  0
 29 28  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
 35 25  1  0  0  0  0
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 39 41  1  0  0  0  0
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 45 49  1  0  0  0  0
 46  3  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.067  3.511

$$$$
BEA_40/Syn075159/Syn075159.car
 OpenBabel12061810373D

 49 51  0  0  1  0  0  0  0  0999 V2000
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  1 12  1  0  0  0  0
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  5 15  1  0  0  0  0
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 10 11  1  0  0  0  0
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 11  2  2  0  0  0  0
 16  5  1  0  0  0  0
 17  8  1  0  0  0  0
 18 21  1  0  0  0  0
 18  7  1  0  0  0  0
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 23 28  1  6  0  0  0
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 25 29  1  0  0  0  0
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 31 28  1  0  0  0  0
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 44 45  1  0  0  0  0
 47  9  1  0  0  0  0
 47 48  1  0  0  0  0
 47 43  1  0  0  0  0
 49 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.104  3.474

$$$$
BEA_40/Syn030814/Syn030814.car
 OpenBabel12061810373D

 50 53  0  0  1  0  0  0  0  0999 V2000
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 29 28  1  0  0  0  0
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 33 25  1  0  0  0  0
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 41 42  1  1  0  0  0
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 46 47  1  6  0  0  0
 46 31  1  0  0  0  0
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 48 46  1  0  0  0  0
 48 41  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.484  3.466

$$$$
BEA_40/Syn031072/Syn031072.car
 OpenBabel12061810373D

 52 55  0  0  1  0  0  0  0  0999 V2000
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  1 13  1  0  0  0  0
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  4 11  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
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  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  1  0  0  0  0
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 14  1  1  0  0  0  0
 15  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 21 22  1  0  0  0  0
 21  3  1  0  0  0  0
 23 21  1  0  0  0  0
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 31 40  1  0  0  0  0
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 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
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 38 27  1  0  0  0  0
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 48 50  1  0  0  0  0
 49 48  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.202  3.435

$$$$
BEA_40/Syn096616/Syn096616.car
 OpenBabel12061810373D

 53 55  0  0  1  0  0  0  0  0999 V2000
   -2.6378   -0.4215   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223    0.7019   -1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  5  3  1  0  0  0  0
  5 12  1  0  0  0  0
  6  3  1  0  0  0  0
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  8 13  1  0  0  0  0
  9  8  1  0  0  0  0
 10 16  1  0  0  0  0
 10  2  1  0  0  0  0
 11 18  1  0  0  0  0
 11 17  1  0  0  0  0
 11  7  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 19 11  1  0  0  0  0
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 23 20  1  0  0  0  0
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 28 48  1  0  0  0  0
 29 33  1  0  0  0  0
 29 32  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 34 25  1  0  0  0  0
 34 37  1  0  0  0  0
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 36 34  1  0  0  0  0
 38 40  1  0  0  0  0
 38 39  1  0  0  0  0
 41 38  1  0  0  0  0
 42 44  1  0  0  0  0
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 49 48  1  0  0  0  0
 51  4  1  0  0  0  0
 51 47  1  0  0  0  0
 52 51  1  0  0  0  0
 53 51  1  0  0  0  0
M  RAD  1  45   2
M  END
>  <energy_and_gap>
-15.138  3.423

$$$$
BEA_40/Syn090200/Syn090200.car
 OpenBabel12061810373D

 56 58  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <energy_and_gap>
-15.028  3.369

$$$$
BEA_40/Syn043659/Syn043659.car
 OpenBabel12061810373D

 51 53  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <energy_and_gap>
-15.026  3.353

$$$$
BEA_40/Syn074078/Syn074078.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <energy_and_gap>
-15.663  3.303

$$$$
BEA_40/Syn004887/Syn004887.car
 OpenBabel12061810373D

 53 56  0  0  1  0  0  0  0  0999 V2000
   -4.2160   -3.4352    0.8202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -2.4038    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -2.3341    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222   -1.2193   -0.3941 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8932   -0.4702   -0.6701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454    0.8611   -1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394    1.9431   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    2.8470   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649    3.8629    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    3.9969    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    3.1184    1.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8651    2.1012    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -1.2311   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -0.8541   -0.3413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2301   -3.3989    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7645   -4.2666    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4176   -3.0740    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    0.7695   -2.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    1.1217   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.7614   -1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    4.5450   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    3.2276    2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447    1.4412    1.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9655   -1.4598   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4774    0.0517   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    4.7811    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8988    0.9794   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136    0.1443   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383    0.1401   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354    0.9239   -1.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8243   -0.7682    0.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -1.2760    0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762   -0.7651    0.6779 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702    0.7732   -1.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6799    2.0414   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8703    0.7667   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.8652   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.5836   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -2.0365    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1994   -1.1538    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043   -1.5484    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -1.9222    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109   -0.2665    1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -0.7210   -0.6865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3877   -0.0131   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -1.7829   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115   -1.6309   -1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083   -2.8224   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.2767    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4351   -2.0200    1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -0.1975    0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1912   -0.3152    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    0.8286    0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  1  0  0  0
  4  3  1  0  0  0  0
  5 13  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 11  2  0  0  0  0
 13  2  2  0  0  0  0
 14 13  1  0  0  0  0
 14 24  1  0  0  0  0
 18  6  1  0  0  0  0
 19  6  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 25 14  1  0  0  0  0
 27 35  1  0  0  0  0
 27 36  1  0  0  0  0
 27 28  1  0  0  0  0
 28 33  1  0  0  0  0
 29 28  2  0  0  0  0
 29 31  1  0  0  0  0
 30 29  1  0  0  0  0
 31 49  1  0  0  0  0
 31 32  1  0  0  0  0
 32 39  1  0  0  0  0
 33 32  1  0  0  0  0
 33 40  1  0  0  0  0
 34 27  1  0  0  0  0
 37 30  1  0  0  0  0
 38 30  1  0  0  0  0
 40 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 40  1  0  0  0  0
 44 45  1  6  0  0  0
 44  4  1  0  0  0  0
 44 51  1  0  0  0  0
 46 48  1  0  0  0  0
 46 44  1  0  0  0  0
 46 49  1  0  0  0  0
 47 46  1  0  0  0  0
 49 51  1  0  0  0  0
 49 50  1  1  0  0  0
 51 52  1  0  0  0  0
 53 51  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.519  3.292

$$$$
BEA_40/Syn024300/Syn024300.car
 OpenBabel12061810373D

 52 54  0  0  1  0  0  0  0  0999 V2000
   -2.1516   -2.3460    0.7156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0604   -1.3446    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3335   -1.6668   -0.1750 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2194   -0.6396   -0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5445   -0.9390   -0.9087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9062    0.7429   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    1.0209   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    0.0114    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5850    0.6679    0.7921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    1.9582    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    2.2090    0.1644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -2.1913    0.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4873   -3.2465    1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9403   -1.8644   -0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1581   -0.2111   -1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6090    1.5251   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0947    2.7377    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7243   -3.0779   -0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -3.1782   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763   -3.4030    0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8454   -3.7076   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5327    3.5456   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179    3.6007   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    3.7053    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    4.2944    0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -0.0338   -0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.1616   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7257   -1.1197    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2039    0.0161   -0.3772 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1635    0.6300   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4658   -2.0717    0.8388 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221   -1.8352    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    1.5773   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0304   -2.9041    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4682   -1.9608    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749    0.5168   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032    1.4742   -0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    0.6492    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1948   -0.2194   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    2.0767    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    2.8730   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    2.4306    1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    1.9509    1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    0.7951   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.3664   -1.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282    1.1795   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961   -0.4896   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.0419    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5429   -0.8576   -0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    0.2932    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0447    1.0677    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4121   -0.6067    1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4  3  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 50  1  0  0  0  0
 10  9  1  0  0  0  0
 10 17  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 18  3  1  0  0  0  0
 18 20  1  0  0  0  0
 19 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22 25  1  0  0  0  0
 22 11  1  0  0  0  0
 22 24  1  0  0  0  0
 23 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31 35  1  0  0  0  0
 31 34  1  0  0  0  0
 33 30  1  0  0  0  0
 36 29  1  0  0  0  0
 36 38  1  0  0  0  0
 37 36  1  0  0  0  0
 39 36  1  0  0  0  0
 40 43  1  0  0  0  0
 40 42  1  0  0  0  0
 41 40  1  0  0  0  0
 44 48  2  0  0  0  0
 44 40  1  0  0  0  0
 45 26  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
 48 50  1  0  0  0  0
 49 48  1  0  0  0  0
 50 52  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.379  3.235

$$$$
BEA_40/Syn035416/Syn035416.car
 OpenBabel12061810373D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.1964    2.3772    2.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158    1.5785    1.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    1.2392    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3236    1.7351   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    2.5354   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487    2.8524    1.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.4223    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754   -0.8612    0.5897 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6047   -1.3332    0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.4635   -0.6719 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791    0.6517   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826    1.8149   -1.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    2.6293    3.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5652    1.2322    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    2.9122   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    3.4699    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -2.3341    0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6224    1.8799   -1.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873    2.6361   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023   -0.7233   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2385    0.0041   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -1.7399   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -0.6125   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    1.5039   -1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    0.2563   -0.6714 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436    0.3425   -1.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.6530   -1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7319   -1.2955   -0.3954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -0.7213    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -0.9168   -2.4136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677    1.1008   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2879   -1.0161    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7564   -1.6579   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933   -0.3835   -3.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4284    1.1029   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0813    2.1338   -0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007    1.0223   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9385    0.7649    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3047   -1.3171    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100   -0.3611    2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -1.9800    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586   -1.1360    3.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2026   -2.6216    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  0  0  0  0
  2 14  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6 16  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8 49  1  0  0  0  0
  9 17  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  7  2  0  0  0  0
 12 19  1  0  0  0  0
 12 11  1  0  0  0  0
 15  5  1  0  0  0  0
 18 12  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 25 35  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 37 35  1  0  0  0  0
 39 41  1  0  0  0  0
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 40 39  1  0  0  0  0
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 46 44  1  0  0  0  0
 47 43  2  0  0  0  0
 47 49  1  0  0  0  0
 48 47  1  0  0  0  0
 49 51  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.161  3.040

$$$$
BEA_40/Syn053479/Syn053479.car
 OpenBabel12061810373D

 48 50  0  0  1  0  0  0  0  0999 V2000
    0.0165   -2.3900   -0.5230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -1.6104   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -2.3359    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1877    1.6623    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8510    0.2389    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3496    0.0237   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    2.8812   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417    3.7500   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5852   -2.5221    0.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3318    1.5885   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5729   -0.2458   -1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328    1.2739   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5 16  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  4  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 13  1  1  0  0  0  0
 18 20  1  0  0  0  0
 19 18  1  0  0  0  0
 21 18  1  0  0  0  0
 22  9  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 22  1  0  0  0  0
 26 31  1  6  0  0  0
 26 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 29 28  2  0  0  0  0
 29 33  1  0  0  0  0
 30 29  1  0  0  0  0
 34 31  1  0  0  0  0
 35 31  1  0  0  0  0
 36 27  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 38 36  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 40 30  1  0  0  0  0
 41 40  1  0  0  0  0
 43 46  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 11  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
M  RAD  2  43   2  44   2
M  END
>  <energy_and_gap>
-15.482  3.009

$$$$
BEA_40/Syn056363/Syn056363.car
 OpenBabel12061810373D

 52 55  0  0  1  0  0  0  0  0999 V2000
   -5.8463   -2.1610   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644   -1.0545   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8143    0.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1233    1.8420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -0.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.3280   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1934   -1.1596   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1934   -1.1596    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1  2  1  0  0  0  0
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  5 16  1  0  0  0  0
  6  5  1  0  0  0  0
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  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8  7  1  0  0  0  0
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 10  9  1  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 13  1  1  0  0  0  0
 15  4  1  0  0  0  0
 18 11  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 28  1  1  0  0  0
 24 23  1  0  0  0  0
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 26 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 45  1  0  0  0  0
 27 23  1  0  0  0  0
 28 31  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  1  0  0  0  0
 32 28  1  0  0  0  0
 33 35  1  0  0  0  0
 33 34  1  0  0  0  0
 36 33  1  0  0  0  0
 37 38  1  1  0  0  0
 37  9  1  0  0  0  0
 37 50  1  0  0  0  0
 39 42  1  0  0  0  0
 39 37  1  0  0  0  0
 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 42 45  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 47 50  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 50 52  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.224  3.008

$$$$
BEA_40/Syn037813/Syn037813.car
 OpenBabel12061810373D

 48 50  0  0  1  0  0  0  0  0999 V2000
    7.0854   -0.3389   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   -1.2599   -0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   -0.8961   -0.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -1.9469   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3213   -1.7032   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.3649   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7101    0.2124   -0.1339 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    1.5235   -0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1414    2.4451   -0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1721    1.8471   -0.0458 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    0.6928   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    0.4715   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
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  3  2  1  0  0  0  0
  3 12  1  0  0  0  0
  4  3  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
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 13  1  1  0  0  0  0
 15  1  1  0  0  0  0
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 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
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 46  7  1  0  0  0  0
 46 43  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.026  2.901

$$$$
BEA_40/Syn029773/Syn029773.car
 OpenBabel12061810373D

 50 52  0  0  0  0  0  0  0  0999 V2000
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  1  3  1  0  0  0  0
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  4 11  1  0  0  0  0
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 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 16 10  1  0  0  0  0
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 21 48  1  0  0  0  0
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 48 50  1  0  0  0  0
 49 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.178  2.827

$$$$
BEA_40/Syn093328/Syn093328.car
 OpenBabel12061810373D

 55 57  0  0  1  0  0  0  0  0999 V2000
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 49 53  1  0  0  0  0
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 52 50  1  0  0  0  0
 53 11  1  0  0  0  0
 53 55  1  0  0  0  0
 54 53  1  0  0  0  0
M  RAD  1  47   2
M  END
>  <energy_and_gap>
-15.705  2.795

$$$$
BEA_40/Syn054635/Syn054635.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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 15  1  1  0  0  0  0
 16  1  1  0  0  0  0
 18  4  1  0  0  0  0
 21 10  1  0  0  0  0
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 31 30  1  0  0  0  0
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 47 45  1  0  0  0  0
 48 31  1  0  0  0  0
 48 49  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.423  2.764

$$$$
BEA_40/Syn026845/Syn026845.car
 OpenBabel12061810373D

 50 53  0  0  1  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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 48  5  1  0  0  0  0
 48 46  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.442  2.760

$$$$
BEA_40/Syn053635/Syn053635.car
 OpenBabel12061810373D

 51 53  0  0  1  0  0  0  0  0999 V2000
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 10 49  1  0  0  0  0
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 14 25  1  0  0  0  0
 16  1  1  0  0  0  0
 19  4  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 24 12  1  0  0  0  0
 26 14  1  0  0  0  0
 27  5  1  0  0  0  0
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 31 35  1  0  0  0  0
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 48 47  1  0  0  0  0
 49 51  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.382  2.750

$$$$
BEA_40/Syn069141/Syn069141.car
 OpenBabel12061810373D

 51 53  0  0  0  0  0  0  0  0999 V2000
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  1 10  1  0  0  0  0
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  3  1  1  0  0  0  0
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  5  2  1  0  0  0  0
  6 18  1  0  0  0  0
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 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 16  1  0  0  0  0
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 15 14  1  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
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 31 27  1  0  0  0  0
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 35 32  1  0  0  0  0
 36 39  2  0  0  0  0
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 46  3  1  0  0  0  0
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 49 51  1  0  0  0  0
 49 50  1  0  0  0  0
M  RAD  1  43   2
M  END
>  <energy_and_gap>
-15.446  2.679

$$$$
BEA_40/Syn051443/Syn051443.car
 OpenBabel12061810373D

 49 51  0  0  1  0  0  0  0  0999 V2000
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   -2.5435    1.9014    0.2205 C   0  0  2  0  0  0  0  0  0  0  0  0
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 13  1  1  0  0  0  0
 14  1  1  0  0  0  0
 15  3  1  0  0  0  0
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 17  9  1  0  0  0  0
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 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
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 23  7  1  0  0  0  0
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M  RAD  2  44   2  45   2
M  END
>  <energy_and_gap>
-15.326  2.639

$$$$
BEA_40/Syn048771/Syn048771.car
 OpenBabel12061810373D

 44 46  0  0  1  0  0  0  0  0999 V2000
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    1.4876    0.7255   -2.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0399    1.7129   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8437    0.7243    0.7870 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.7319    1.3611    1.2996 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9342   -2.6972   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -2.3756    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832   -3.2759    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -1.6872    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -2.4138    1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -1.2864    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  3  1  0  0  0  0
  3 40  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  1  0  0  0  0
 14  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 21 22  1  0  0  0  0
 21  1  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  6  0  0  0
 26 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 42  1  0  0  0  0
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 37 35  1  0  0  0  0
 38 35  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.086  2.606

$$$$
BEA_40/Syn008968/Syn008968.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -0.2136    1.9768   -1.6015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3225    1.3610   -1.0438 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2219    1.2433    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1215    0.0599    1.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5396   -1.1430    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2826   -1.0664   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2717    1.7258    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.2113    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7890   -2.2136    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6192   -1.5548   -2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  4  2  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 18  1  0  0  0  0
 22 23  1  0  0  0  0
 22  9  1  0  0  0  0
 22 24  1  0  0  0  0
 25 22  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 34  1  0  0  0  0
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 30 35  1  0  0  0  0
 31 38  1  0  0  0  0
 31 28  1  0  0  0  0
 32 33  2  0  0  0  0
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 33 27  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
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 40 38  1  0  0  0  0
 42 26  1  0  0  0  0
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 43 42  1  0  0  0  0
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 47 45  2  0  0  0  0
 48 47  1  0  0  0  0
 49 47  1  0  0  0  0
 49 11  1  0  0  0  0
 50 49  1  0  0  0  0
 51 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.022  2.589

$$$$
BEA_40/Syn005720/Syn005720.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
   -6.5868   -0.9841    0.5824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2219   -0.7024    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2795   -1.7556    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969   -1.5096    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -2.6009    0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -0.1719   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    0.3800   -0.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.6728   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8343    1.9640   -0.2909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496    0.8460   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9134    0.5854    0.0590 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
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  6 10  2  0  0  0  0
  6  4  1  0  0  0  0
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  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11  2  2  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 20  1  0  0  0  0
 19 18  1  0  0  0  0
 21 18  1  0  0  0  0
 23 32  1  0  0  0  0
 23 31  1  0  0  0  0
 24 23  1  6  0  0  0
 25 40  1  0  0  0  0
 25 24  1  0  0  0  0
 26 28  2  0  0  0  0
 26 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 36  1  0  0  0  0
 30 23  1  0  0  0  0
 33 27  1  0  0  0  0
 34 27  1  0  0  0  0
 35 28  1  0  0  0  0
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 38 36  1  0  0  0  0
 39 36  1  0  0  0  0
 40 41  1  1  0  0  0
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 44 42  1  0  0  0  0
 45 46  1  6  0  0  0
 45  7  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.166  2.520

$$$$
BEA_40/Syn034386/Syn034386.car
 OpenBabel12061810373D

 49 51  0  0  1  0  0  0  0  0999 V2000
   -4.3795    1.2686    1.5778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    0.7114    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5 13  1  0  0  0  0
  6 18  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 26  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13  2  1  0  0  0  0
 13 14  1  6  0  0  0
 14 25  1  0  0  0  0
 16  1  1  0  0  0  0
 17  3  1  0  0  0  0
 19  6  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 14  1  0  0  0  0
 27 37  1  0  0  0  0
 27 28  1  0  0  0  0
 28 33  1  0  0  0  0
 29 28  2  0  0  0  0
 29 32  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 27  1  0  0  0  0
 32 35  1  0  0  0  0
 34 31  1  0  0  0  0
 36 32  1  0  0  0  0
 37 40  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  1  0  0  0  0
 41 42  1  0  0  0  0
 41 30  1  0  0  0  0
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 46 45  1  0  0  0  0
 47 44  1  0  0  0  0
 47  4  1  0  0  0  0
 48 47  1  0  0  0  0
 49 47  1  0  0  0  0
M  RAD  2  44   2  45   2
M  END
>  <energy_and_gap>
-15.991  2.449

$$$$
BEA_40/Syn034295/Syn034295.car
 OpenBabel12061810373D

 54 56  0  0  0  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3 10  1  0  0  0  0
  4  3  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  7  2  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 20 11  1  0  0  0  0
 21 23  1  0  0  0  0
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 25 49  1  0  0  0  0
 26 25  1  0  0  0  0
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 29 25  1  0  0  0  0
 29 32  1  0  0  0  0
 30 27  1  0  0  0  0
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 33 30  1  0  0  0  0
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 35 28  1  0  0  0  0
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 35 36  1  0  0  0  0
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 39 41  1  0  0  0  0
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 49 51  1  0  0  0  0
 52 12  1  0  0  0  0
 52 48  1  0  0  0  0
 53 52  1  0  0  0  0
 54 52  1  0  0  0  0
M  RAD  1  46   2
M  END
>  <energy_and_gap>
-15.658  2.386

$$$$
BEA_40/Syn029740/Syn029740.car
 OpenBabel12061810373D

 47 49  0  0  1  0  0  0  0  0999 V2000
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  1 14  1  0  0  0  0
  2  1  1  6  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 45  1  0  0  0  0
 13  1  1  0  0  0  0
 15  5  1  0  0  0  0
 17  7  1  0  0  0  0
 19  9  1  0  0  0  0
 21 24  1  0  0  0  0
 21  3  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 25 39  1  0  0  0  0
 25 29  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 35  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 27  1  0  0  0  0
 31 26  1  0  0  0  0
 34 30  1  0  0  0  0
 35 38  1  0  0  0  0
 35 37  1  0  0  0  0
 36 35  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 39  1  0  0  0  0
 42 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 42  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.419  2.384

$$$$
BEA_40/Syn003134/Syn003134.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
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   -2.6336    1.1299    0.7823 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.6656    0.4612   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.2734   -2.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8950   -1.9342   -2.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528   -1.7661   -0.9889 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2311   -1.5842   -0.4368 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429   -3.6379    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9295   -1.8832    2.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.3769    2.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1709    3.0697   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391   -2.4102   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.1328   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0106    1.2957   -1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    2.3111   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6416    3.8479    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753    2.6673    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  4  9  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 20  1  0  0  0  0
 13  5  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 20  1  0  0  0  0
 24 36  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 37  1  0  0  0  0
 27 26  2  0  0  0  0
 27 38  1  0  0  0  0
 28 27  1  0  0  0  0
 29 49  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 28  2  0  0  0  0
 33 25  2  0  0  0  0
 34 40  1  0  0  0  0
 34 33  1  0  0  0  0
 35 24  1  0  0  0  0
 39 30  1  0  0  0  0
 41 34  1  0  0  0  0
 42 45  1  0  0  0  0
 42 31  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
 47  3  1  0  0  0  0
 47 46  1  0  0  0  0
 47 49  1  0  0  0  0
 48 47  1  0  0  0  0
 49 51  1  0  0  0  0
 50 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.006  2.342

$$$$
BEA_40/Syn074686/Syn074686.car
 OpenBabel12061810373D

 49 51  0  0  1  0  0  0  0  0999 V2000
    0.2412    2.8370   -0.3180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    1.6140   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2168    0.4993    0.1242 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.4829    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0092   -1.6289   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2  1  1  1  0  0  0
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  3  4  1  0  0  0  0
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  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
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  7  5  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 21  1  0  0  0  0
 12 20  1  0  0  0  0
 13 22  1  0  0  0  0
 15  1  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 23  6  1  0  0  0  0
 23 26  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  1  0  0  0
 28 37  1  0  0  0  0
 29 28  1  0  0  0  0
 30 31  1  0  0  0  0
 30 29  2  0  0  0  0
 31 27  1  0  0  0  0
 32 35  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 36 32  1  0  0  0  0
 37 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 37  1  0  0  0  0
 41 44  1  0  0  0  0
 41 42  1  0  0  0  0
 41 31  1  0  0  0  0
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 44 47  1  0  0  0  0
 46 45  1  0  0  0  0
 47 49  1  0  0  0  0
 47 48  1  0  0  0  0
M  RAD  2  44   2  45   2
M  END
>  <energy_and_gap>
-15.248  2.292

$$$$
BEA_40/Syn062812/Syn062812.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
   -2.6406    2.3391   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    1.1598    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6040   -2.0682    1.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4501    0.5776   -0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6153   -1.2011    0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
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 10 12  2  0  0  0  0
 10  9  1  0  0  0  0
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 13  4  1  0  0  0  0
 16  6  1  0  0  0  0
 18  9  1  0  0  0  0
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 22  1  1  0  0  0  0
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 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.218  2.251

$$$$
BEA_40/Syn034596/Syn034596.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -0.6105   -2.7701    0.1853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455   -1.7515    0.1158 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
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 11  4  2  0  0  0  0
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 12  2  1  0  0  0  0
 16  7  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
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 47 48  1  6  0  0  0
 47 12  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.282  2.215

$$$$
BEA_40/Syn029772/Syn029772.car
 OpenBabel12061810373D

 48 51  0  0  1  0  0  0  0  0999 V2000
   -3.5096   -1.6750   -1.8529 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2783   -1.3111   -0.7213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644   -0.2843    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7106    0.0276    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -0.6490    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5063   -1.9860   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2736    2.1068   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    1.7694   -0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 10  3  1  0  0  0  0
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 13  1  1  0  0  0  0
 14  1  1  0  0  0  0
 18  7  1  0  0  0  0
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 21  9  1  0  0  0  0
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 33 30  1  0  0  0  0
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 38 35  1  0  0  0  0
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 46 39  1  0  0  0  0
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 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.148  2.213

$$$$
BEA_40/Syn051609/Syn051609.car
 OpenBabel12061810373D

 48 50  0  0  1  0  0  0  0  0999 V2000
    0.1785   -2.2158    0.6446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -1.5081    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  RAD  2  43   2  44   2
M  END
>  <energy_and_gap>
-15.329  2.209

$$$$
BEA_40/Syn047015/Syn047015.car
 OpenBabel12061810373D

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M  END
>  <energy_and_gap>
-15.273  2.160

$$$$
BEA_40/Syn074966/Syn074966.car
 OpenBabel12061810373D

 50 52  0  0  1  0  0  0  0  0999 V2000
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 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.311  2.093

$$$$
BEA_40/Syn045053/Syn045053.car
 OpenBabel12061810373D

 50 53  0  0  1  0  0  0  0  0999 V2000
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 48 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.125  2.079

$$$$
BEA_40/Syn003341/Syn003341.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
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 10  7  2  0  0  0  0
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 51 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.170  2.074

$$$$
BEA_40/Syn045584/Syn045584.car
 OpenBabel12061810373D

 48 51  0  0  1  0  0  0  0  0999 V2000
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 10  6  2  0  0  0  0
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 14  3  1  0  0  0  0
 16  7  1  0  0  0  0
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 22 12  1  0  0  0  0
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 39 40  1  6  0  0  0
 39  2  1  0  0  0  0
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 46 39  1  0  0  0  0
 46 44  1  0  0  0  0
 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.589  2.067

$$$$
BEA_40/Syn095702/Syn095702.car
 OpenBabel12061810373D

 46 48  0  0  1  0  0  0  0  0999 V2000
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 10  7  1  0  0  0  0
 11  3  1  0  0  0  0
 13  8  1  0  0  0  0
 16 17  1  0  0  0  0
 18 16  1  0  0  0  0
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 44  2  1  0  0  0  0
 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
M  RAD  2  41   2  42   2
M  END
>  <energy_and_gap>
-15.542  2.042

$$$$
BEA_40/Syn047452/Syn047452.car
 OpenBabel12061810373D

 52 54  0  0  1  0  0  0  0  0999 V2000
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 11 18  1  0  0  0  0
 14  9  1  0  0  0  0
 17 11  1  0  0  0  0
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 19  5  1  0  0  0  0
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 33 23  1  0  0  0  0
 36 33  1  0  0  0  0
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 40 37  1  0  0  0  0
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 50 46  1  0  0  0  0
 50 51  1  0  0  0  0
 52 50  1  0  0  0  0
M  RAD  1  44   2
M  END
>  <energy_and_gap>
-15.328  2.039

$$$$
BEA_40/Syn038150/Syn038150.car
 OpenBabel12061810373D

 47 49  0  0  0  0  0  0  0  0999 V2000
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  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
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  6 10  2  0  0  0  0
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  8 14  1  0  0  0  0
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  9 15  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
 16 10  1  0  0  0  0
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 18 17  1  0  0  0  0
 21 25  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 21  1  0  0  0  0
 31 34  1  0  0  0  0
 33 31  1  0  0  0  0
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 40 42  1  0  0  0  0
 41 40  1  0  0  0  0
 43 44  1  0  0  0  0
 45 47  1  0  0  0  0
 45  3  1  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.077  2.015

$$$$
BEA_40/Syn095278/Syn095278.car
 OpenBabel12061810373D

 51 53  0  0  1  0  0  0  0  0999 V2000
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  6 11  1  0  0  0  0
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  8 18  1  0  0  0  0
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 10  6  2  0  0  0  0
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 12  9  2  0  0  0  0
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 13 23  1  0  0  0  0
 13 11  2  0  0  0  0
 14  3  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 20 10  1  0  0  0  0
 22 12  1  0  0  0  0
 25 30  1  1  0  0  0
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 29 28  1  0  0  0  0
 33 30  1  0  0  0  0
 34 30  1  0  0  0  0
 35 26  1  0  0  0  0
 35 36  1  0  0  0  0
 37 35  1  0  0  0  0
 38 35  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 43 39  1  0  0  0  0
 44 46  1  0  0  0  0
 44  2  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 47 43  2  0  0  0  0
 47 49  1  0  0  0  0
 48 47  1  0  0  0  0
 49 29  1  0  0  0  0
 49 50  1  0  0  0  0
 51 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.017  2.010

$$$$
BEA_32/Syn112330/Syn112330.car
 OpenBabel12061810373D

 45 47  0  0  1  0  0  0  0  0999 V2000
   -1.9400   -1.8840    1.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -1.7977    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3 11  1  1  0  0  0
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  5  4  1  0  0  0  0
  6  8  1  0  0  0  0
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  8 25  1  0  0  0  0
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 11 14  1  0  0  0  0
 11 13  1  0  0  0  0
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 14 15  2  0  0  0  0
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 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23 14  1  0  0  0  0
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 25 32  1  0  0  0  0
 26 25  1  1  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 38  1  0  0  0  0
 29 30  1  0  0  0  0
 30 36  1  0  0  0  0
 31 30  2  0  0  0  0
 31 37  1  0  0  0  0
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 35 28  1  0  0  0  0
 38 41  1  0  0  0  0
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 40 45  1  0  0  0  0
 40 39  2  0  0  0  0
 42 38  1  0  0  0  0
 44 40  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.129136.483

$$$$
BEA_32/Syn034411/Syn034411.car
 OpenBabel12061810373D

 46 49  0  0  0  0  0  0  0  0999 V2000
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    4.2816    2.8263   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760    3.9067   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    2.0590   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1518    0.6601   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3958    2.8431   -2.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    2.9104    0.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887    3.6073    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    3.3816   -0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581    4.4405   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
  9  1  2  0  0  0  0
 10  9  1  0  0  0  0
 11 17  1  0  0  0  0
 12 11  1  0  0  0  0
 12 20  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 20 28  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 29  1  0  0  0  0
 23 33  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 36 39  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 40  1  0  0  0  0
 41 37  2  0  0  0  0
 41 45  1  0  0  0  0
 42 41  1  0  0  0  0
 43 39  1  0  0  0  0
 43 44  1  0  0  0  0
 45 43  2  0  0  0  0
 46 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.588129.456

$$$$
BEA_32/Syn103251/Syn103251.car
 OpenBabel12061810373D

 44 46  0  0  1  0  0  0  0  0999 V2000
   -5.0023    1.2020   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7460    1.6458   -1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3 15  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  2  0  0  0  0
  6 10  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 18  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  1  0  0  0  0
 18 25  1  0  0  0  0
 19 18  1  6  0  0  0
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 21 20  2  0  0  0  0
 21 28  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  2  0  0  0  0
 23 22  1  0  0  0  0
 24 19  1  0  0  0  0
 26 18  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 34  1  0  0  0  0
 31 33  2  0  0  0  0
 32 31  1  0  0  0  0
 33 37  1  0  0  0  0
 34 22  1  0  0  0  0
 34 36  1  0  0  0  0
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 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 37  1  0  0  0  0
 41 33  1  0  0  0  0
 41 44  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.038 85.955

$$$$
BEA_32/Syn058255/Syn058255.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
    5.3722    2.9685    1.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6605    1.9263    0.5958 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.9059   -1.0557   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  6  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  2  0  0  0  0
  7 13  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
 10  1  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
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 25 18  1  0  0  0  0
 29 31  2  0  0  0  0
 30 29  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 39  1  0  0  0  0
 35 33  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 29  1  0  0  0  0
 38 37  1  0  0  0  0
 39 40  1  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 43 44  1  0  0  0  0
 43 19  1  0  0  0  0
 45 43  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.242 81.565

$$$$
BEA_32/Syn029676/Syn029676.car
 OpenBabel12061810373D

 45 48  0  0  0  0  0  0  0  0999 V2000
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   -0.3828   -2.5973    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0354   -2.2943   -0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9290   -2.3994   -1.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  9  1  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 10  1  0  0  0  0
 14 15  1  0  0  0  0
 14 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  1  0  0  0  0
 18 17  2  0  0  0  0
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 25 18  1  0  0  0  0
 29 31  2  0  0  0  0
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 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
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 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 43 44  1  0  0  0  0
 43 19  1  0  0  0  0
 45 43  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.203 80.096

$$$$
BEA_32/Syn116130/Syn116130.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
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  1 12  1  0  0  0  0
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  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  6  0  0  0
 11 17  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 18 11  1  0  0  0  0
 19  6  1  0  0  0  0
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 28 21  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 33  1  0  0  0  0
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 38 44  1  0  0  0  0
 39 32  1  0  0  0  0
 41 34  1  0  0  0  0
 45  7  1  0  0  0  0
 45 48  1  0  0  0  0
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 47 45  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 51 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.922 71.743

$$$$
BEA_32/Syn099843/Syn099843.car
 OpenBabel12061810373D

 52 55  0  0  1  0  0  0  0  0999 V2000
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 29 43  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 31 44  1  0  0  0  0
 32 31  1  0  0  0  0
 32 45  1  0  0  0  0
 33 32  2  0  0  0  0
 34 35  2  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  0  0  0  0
 36 33  1  0  0  0  0
 36 37  2  0  0  0  0
 37 48  1  0  0  0  0
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 38 49  1  0  0  0  0
 39 38  2  0  0  0  0
 40 41  2  0  0  0  0
 40 39  1  0  0  0  0
 41 36  1  0  0  0  0
 42 29  1  0  0  0  0
 46 34  1  0  0  0  0
 47 35  1  0  0  0  0
 50 39  1  0  0  0  0
 51 40  1  0  0  0  0
 52 41  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.351 65.025

$$$$
BEA_32/Syn039562/Syn039562.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
    4.6189   -2.0560    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10  7  2  0  0  0  0
 10 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 27  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 32  1  0  0  0  0
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 28 20  1  0  0  0  0
 29 22  1  0  0  0  0
 33 41  1  0  0  0  0
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 39 34  1  0  0  0  0
 40 33  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.136 55.383

$$$$
BEA_32/Syn060206/Syn060206.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
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    4.7789   -0.8315   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
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  2 12  2  0  0  0  0
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  3 14  2  0  0  0  0
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 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
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 16  1  1  0  0  0  0
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 17 22  1  0  0  0  0
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 23 16  1  0  0  0  0
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 25 18  1  0  0  0  0
 29 31  1  0  0  0  0
 30 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
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 43 19  1  0  0  0  0
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 46 49  1  0  0  0  0
 46 42  1  0  0  0  0
 46 47  1  0  0  0  0
 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.782 47.759

$$$$
BEA_32/Syn018679/Syn018679.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
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 13  8  1  0  0  0  0
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 32 19  1  0  0  0  0
 33  3  1  0  0  0  0
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 46 37  1  0  0  0  0
 48 37  1  0  0  0  0
 49 38  1  0  0  0  0
 50 38  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.293 42.587

$$$$
BEA_32/Syn085322/Syn085322.car
 OpenBabel12061810373D

 44 47  0  0  1  0  0  0  0  0999 V2000
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 14  3  2  0  0  0  0
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 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 41  2  0  0  0  0
M  END
>  <energy_and_gap>
-16.224 40.564

$$$$
BEA_32/Syn148049/Syn148049.car
 OpenBabel12061810373D

 53 56  0  0  1  0  0  0  0  0999 V2000
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 14  3  2  0  0  0  0
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 46 36  1  0  0  0  0
 49 39  1  0  0  0  0
 50 40  1  0  0  0  0
 51 41  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.374 40.197

$$$$
BEA_32/Syn093531/Syn093531.car
 OpenBabel12061810373D

 45 47  0  0  1  0  0  0  0  0999 V2000
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 41 33  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.364 39.788

$$$$
BEA_32/Syn094437/Syn094437.car
 OpenBabel12061810373D

 46 49  0  0  1  0  0  0  0  0999 V2000
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 10  9  1  0  0  0  0
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 17  6  1  0  0  0  0
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 41 34  1  0  0  0  0
 43 36  1  0  0  0  0
 44 38  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.488 38.697

$$$$
BEA_32/Syn130785/Syn130785.car
 OpenBabel12061810373D

 43 46  0  0  1  0  0  0  0  0999 V2000
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 11  9  2  0  0  0  0
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 41 43  1  0  0  0  0
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M  END
>  <energy_and_gap>
-15.548 26.900

$$$$
BEA_32/Syn132179/Syn132179.car
 OpenBabel12061810373D

 47 50  0  0  0  0  0  0  0  0999 V2000
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   -1.9317   -3.2203   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7 17  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 13  1  1  0  0  0  0
 14  1  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 28  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 30  1  0  0  0  0
 24 23  1  0  0  0  0
 24 34  1  0  0  0  0
 25 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 25  2  0  0  0  0
 27 22  1  0  0  0  0
 29 21  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 39 38  1  0  0  0  0
 40 41  1  0  0  0  0
 42 46  2  0  0  0  0
 42 38  1  0  0  0  0
 43 42  1  0  0  0  0
 44 45  1  0  0  0  0
 44 40  2  0  0  0  0
 46 44  1  0  0  0  0
 47 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.569 25.110

$$$$
BEA_32/Syn133397/Syn133397.car
 OpenBabel12061810373D

 52 55  0  0  1  0  0  0  0  0999 V2000
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  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
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  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5 15  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10  2  1  0  0  0  0
 11 19  1  0  0  0  0
 13  1  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18 11  1  0  0  0  0
 20 28  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  1  1  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
 24 25  1  0  0  0  0
 25 31  1  0  0  0  0
 26 25  2  0  0  0  0
 26 32  1  0  0  0  0
 27 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30 23  1  0  0  0  0
 33 40  1  0  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 42  1  0  0  0  0
 36 35  2  0  0  0  0
 36 43  1  0  0  0  0
 37 36  1  0  0  0  0
 38 39  2  0  0  0  0
 38 37  1  0  0  0  0
 39 34  1  0  0  0  0
 41 33  1  0  0  0  0
 44 38  1  0  0  0  0
 45 39  1  0  0  0  0
 46 37  1  0  0  0  0
 46 48  1  0  0  0  0
 47 46  1  0  0  0  0
 49 51  1  0  0  0  0
 49 46  1  0  0  0  0
 50 49  1  0  0  0  0
 52 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.239 23.325

$$$$
BEA_32/Syn073168/Syn073168.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -3.8647    0.1478    0.4142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651    0.0897   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 12  2  2  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14  3  2  0  0  0  0
 16 23  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 19 18  2  0  0  0  0
 19 26  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 17  1  0  0  0  0
 24 16  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 31  2  0  0  0  0
 30 29  1  0  0  0  0
 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 35 39  1  0  0  0  0
 35 33  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37 29  1  0  0  0  0
 38 37  1  0  0  0  0
 39 40  1  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 42 41  2  0  0  0  0
 43 41  1  0  0  0  0
 43 20  1  0  0  0  0
 43 44  1  0  0  0  0
 45 43  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.140 14.549

$$$$
BEA_32/Syn050547/Syn050547.car
 OpenBabel12061810373D

 54 59  0  0  0  0  0  0  0  0999 V2000
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 54 52  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.119 10.526

$$$$
BEA_32/Syn074873/Syn074873.car
 OpenBabel12061810373D

 48 51  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <energy_and_gap>
-15.570  6.383

$$$$
BEA_32/Syn077200/Syn077200.car
 OpenBabel12061810373D

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 49 52  1  0  0  0  0
 49 51  1  0  0  0  0
 50 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.862  5.372

$$$$
BEA_32/Syn020415/Syn020415.car
 OpenBabel12061810373D

 50 52  0  0  0  0  0  0  0  0999 V2000
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 29 22  1  0  0  0  0
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 43 41  1  0  0  0  0
 47 42  1  0  0  0  0
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 49 43  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.209  4.905

$$$$
BEA_32/Syn031330/Syn031330.car
 OpenBabel12061810373D

 53 56  0  0  1  0  0  0  0  0999 V2000
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 15  4  1  0  0  0  0
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 23 13  1  0  0  0  0
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 51 52  1  0  0  0  0
 51 48  1  0  0  0  0
 53 51  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.364  4.853

$$$$
BEA_32/Syn076581/Syn076581.car
 OpenBabel12061810373D

 51 53  0  0  1  0  0  0  0  0999 V2000
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 45 36  1  0  0  0  0
 47 37  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.701  4.001

$$$$
BEA_32/Syn021459/Syn021459.car
 OpenBabel12061810373D

 52 54  0  0  0  0  0  0  0  0999 V2000
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 16  8  1  0  0  0  0
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 49 40  1  0  0  0  0
 49 52  1  0  0  0  0
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 51 49  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.184  3.678

$$$$
BEA_32/Syn085437/Syn085437.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
    4.2481   -0.0425    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <energy_and_gap>
-15.427  3.546

$$$$
BEA_32/Syn121044/Syn121044.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
    6.4877    0.2274   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4156    1.6918   -0.6803 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309    2.0947   -0.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7362    1.9976    1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6423    1.9883   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1744    4.0284    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    1.8104    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 14  1  0  0  0  0
 13  1  1  0  0  0  0
 13 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  1  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 21  1  0  0  0  0
 20 19  1  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  2  0  0  0  0
 24 25  1  0  0  0  0
 26 33  1  0  0  0  0
 27 28  2  0  0  0  0
 27 26  1  0  0  0  0
 28 35  1  0  0  0  0
 29 39  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 34 26  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 46  1  0  0  0  0
 40 39  1  0  0  0  0
 40 45  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 50  1  0  0  0  0
 45 51  1  0  0  0  0
 47 39  1  0  0  0  0
 48 41  1  0  0  0  0
 49 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.116  3.179

$$$$
BEA_32/Syn024405/Syn024405.car
 OpenBabel12061810373D

 39 42  0  0  0  0  0  0  0  0999 V2000
    1.4542   -0.0353   -0.1605 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7481   -0.6118    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    0.1540   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9116    0.8387   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2036    0.3982   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7013    0.1365    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4346    0.8552    1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8460   -1.2243    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885   -1.5387    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  5 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6 17  1  0  0  0  0
  7  6  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 12  2  0  0  0  0
 14  1  1  0  0  0  0
 15  4  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 24  1  0  0  0  0
 27 36  2  0  0  0  0
 28 27  1  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 30 38  2  0  0  0  0
 32 26  1  0  0  0  0
 32 29  2  0  0  0  0
 33 26  1  0  0  0  0
 33  3  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.047  2.877

$$$$
BEA_32/Syn044665/Syn044665.car
 OpenBabel12061810373D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.6417   -1.0357    1.9264 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  2  2  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 15  1  0  0  0  0
 10  5  1  0  0  0  0
 12  4  1  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 10  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 18  1  0  0  0  0
 20 27  1  0  0  0  0
 21 31  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 26 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 32 31  1  0  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 32  2  0  0  0  0
 38 31  1  0  0  0  0
 42 36  1  0  0  0  0
 43 37  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.176  2.847

$$$$
BEA_32/Syn037116/Syn037116.car
 OpenBabel12061810373D

 45 47  0  0  1  0  0  0  0  0999 V2000
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    5.2209    2.2503   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    3.6739    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1110   -2.3615    0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462   -2.9378    0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -2.9896   -0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3 19  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7  6  1  6  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 43  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14  1  1  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21  5  1  0  0  0  0
 23  6  1  0  0  0  0
 25  8  1  0  0  0  0
 26  9  1  0  0  0  0
 29 31  1  0  0  0  0
 30 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 39  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 29  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 40  1  0  0  0  0
 41 43  1  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 42 41  2  0  0  0  0
 43 44  1  0  0  0  0
 45 43  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.054  2.821

$$$$
BEA_32/Syn059682/Syn059682.car
 OpenBabel12061810373D

 39 43  0  0  1  0  0  0  0  0999 V2000
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   -0.9443   -0.0398   -2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5352   -1.8602   -0.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0810   -1.8782    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1  2  1  0  0  0  0
  2  7  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7  6  1  0  0  0  0
  8 19  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10 11  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13  1  1  0  0  0  0
 14 22  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 23 14  1  0  0  0  0
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 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 24  1  0  0  0  0
 26 32  1  0  0  0  0
 27 36  2  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 30 31  1  0  0  0  0
 32 29  2  0  0  0  0
 33 12  1  0  0  0  0
 33 26  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  1  0  0  0  0
 36 38  1  0  0  0  0
 37 36  1  0  0  0  0
 38 39  1  0  0  0  0
 38 30  2  0  0  0  0
M  END
>  <energy_and_gap>
-15.371  2.650

$$$$
BEA_32/Syn073796/Syn073796.car
 OpenBabel12061810373D

 48 51  0  0  1  0  0  0  0  0999 V2000
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  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
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  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 13  7  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 16  1  6  0  0  0
 18 27  1  0  0  0  0
 19 18  2  0  0  0  0
 20 23  1  0  0  0  0
 20 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 20  1  0  0  0  0
 22 32  1  0  0  0  0
 22  5  1  0  0  0  0
 23 17  1  0  0  0  0
 24 16  1  0  0  0  0
 25 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29 21  1  0  0  0  0
 30 21  1  0  0  0  0
 31 22  1  0  0  0  0
 33 35  1  0  0  0  0
 33 34  2  0  0  0  0
 34 38  1  0  0  0  0
 35 41  1  0  0  0  0
 36 33  1  0  0  0  0
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 39 34  1  0  0  0  0
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 45 47  1  0  0  0  0
 46 45  1  0  0  0  0
 47 39  2  0  0  0  0
 48 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.174  2.597

$$$$
BEA_32/Syn128910/Syn128910.car
 OpenBabel12061810373D

 48 52  0  0  1  0  0  0  0  0999 V2000
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  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
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  3 14  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 19  1  0  0  0  0
 10  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
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 29 22  1  0  0  0  0
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 45 44  2  0  0  0  0
 46 23  1  0  0  0  0
 46 48  1  0  0  0  0
 47 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.717  2.478

$$$$
BEA_32/Syn035618/Syn035618.car
 OpenBabel12061810373D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
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 40 21  1  0  0  0  0
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 41 40  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.109  2.389

$$$$
BEA_32/Syn019732/Syn019732.car
 OpenBabel12061810373D

 49 52  0  0  0  0  0  0  0  0999 V2000
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 43 49  1  0  0  0  0
 43 47  1  0  0  0  0
 44 42  1  0  0  0  0
 45 42  1  0  0  0  0
 46 42  1  0  0  0  0
 48 43  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.761  2.384

$$$$
BEA_32/Syn032283/Syn032283.car
 OpenBabel12061810373D

 44 47  0  0  0  0  0  0  0  0999 V2000
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 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 18  3  1  0  0  0  0
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 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 41  2  0  0  0  0
M  END
>  <energy_and_gap>
-15.153  2.274

$$$$
BEA_32/Syn010691/Syn010691.car
 OpenBabel12061810373D

 49 51  0  0  0  0  0  0  0  0999 V2000
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 16  8  1  0  0  0  0
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 47  7  1  0  0  0  0
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 48 47  1  0  0  0  0
 49 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.466  2.272

$$$$
BEA_32/Syn123996/Syn123996.car
 OpenBabel12061810373D

 50 53  0  0  1  0  0  0  0  0999 V2000
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  9  7  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 11  2  1  0  0  0  0
 12  1  1  0  0  0  0
 14  1  1  0  0  0  0
 17  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21 29  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  1  0  0  0  0
 22 21  1  1  0  0  0
 23 22  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 32  1  0  0  0  0
 26 27  2  0  0  0  0
 27 33  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
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 34 25  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 43  1  0  0  0  0
 37 47  1  0  0  0  0
 38 44  1  0  0  0  0
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 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 35  1  0  0  0  0
 41 34  1  0  0  0  0
 45 39  1  0  0  0  0
 46 40  1  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 49 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.312  2.202

$$$$
BEA_35/Syn015932/Syn015932.car
 OpenBabel12061810373D

 46 49  0  0  1  0  0  0  0  0999 V2000
   -2.2782   -0.5429    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.4556   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1429    1.9906    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4754    3.1586    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561    3.0714   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  2  1  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3  2  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6 30  1  0  0  0  0
  6  1  1  0  0  0  0
  7 13  1  0  0  0  0
  8  7  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9  7  1  0  0  0  0
 10 15  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 14 10  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 20 22  1  0  0  0  0
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 23 20  1  0  0  0  0
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 27 28  2  0  0  0  0
 27 37  1  0  0  0  0
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 29 39  1  0  0  0  0
 30 26  1  0  0  0  0
 30 41  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 33 43  1  0  0  0  0
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 34 33  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36 31  1  0  0  0  0
 38 29  1  0  0  0  0
 40 30  1  0  0  0  0
 45 35  1  0  0  0  0
 46 36  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.741137.976

$$$$
BEA_35/Syn008598/Syn008598.car
 OpenBabel12061810373D

 44 47  0  0  1  0  0  0  0  0999 V2000
   -3.6972    0.7811   -0.0806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662   -0.1735   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342   -0.0133   -1.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    1.0388   -1.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6300   -2.2158    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
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  6 10  1  0  0  0  0
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 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 31  1  0  0  0  0
 19  3  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
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 26 34  1  0  0  0  0
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 28 35  1  0  0  0  0
 29 27  1  0  0  0  0
 30 39  1  0  0  0  0
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 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 38 30  1  0  0  0  0
 41 21  1  0  0  0  0
 41 43  1  0  0  0  0
 42 41  1  0  0  0  0
 44 41  1  0  0  0  0
M  RAD  1  28   2
M  END
>  <energy_and_gap>
-15.271 87.405

$$$$
BEA_35/Syn020432/Syn020432.car
 OpenBabel12061810373D

 50 54  0  0  1  0  0  0  0  0999 V2000
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   -4.7659    0.1738    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    0.1345    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    3.9139   -1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 18 11  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19  6  1  0  0  0  0
 22 19  1  0  0  0  0
 23 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 29  1  0  0  0  0
 26 25  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  6  0  0  0
 27 26  1  0  0  0  0
 28 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 29  2  0  0  0  0
 30 33  1  0  0  0  0
 31 30  1  0  0  0  0
 32 24  1  0  0  0  0
 32 31  2  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  0  0  0  0
 34 23  1  0  0  0  0
 35 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 47  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 50 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.370 81.178

$$$$
BEA_35/Syn064110/Syn064110.car
 OpenBabel12061810373D

 51 55  0  0  1  0  0  0  0  0999 V2000
    2.3066    1.5151   -1.7773 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    1.0848   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2063    1.7835   -1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4730    0.6663   -1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3289   -2.7243    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4 18  1  0  0  0  0
  5  4  1  0  0  0  0
  6 13  1  0  0  0  0
  7  6  2  0  0  0  0
  7 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 10 16  1  0  0  0  0
 11  1  1  0  0  0  0
 12  5  1  0  0  0  0
 15  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 18  1  1  0  0  0
 20 43  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 31  1  0  0  0  0
 23 22  2  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 23  1  0  0  0  0
 25 34  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 21  2  0  0  0  0
 28 19  1  0  0  0  0
 32 23  1  0  0  0  0
 33 25  1  0  0  0  0
 35 26  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 35  1  0  0  0  0
 39 28  1  0  0  0  0
 39 40  1  0  0  0  0
 41 39  1  0  0  0  0
 42 39  1  0  0  0  0
 43 50  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  1  0  0  0  0
 44 43  1  0  0  0  0
 45 51  1  0  0  0  0
 46 45  1  0  0  0  0
 47 48  1  0  0  0  0
 47 46  2  0  0  0  0
 48 44  2  0  0  0  0
M  END
>  <energy_and_gap>
-15.744 66.612

$$$$
BEA_35/Syn064335/Syn064335.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
    3.8015   -0.8861   -0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    0.3110   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.2124    0.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605   -1.0478    0.8889 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -1.6952    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036    1.3345    1.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    2.5851    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0592    2.6852   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.5309   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    3.9505   -0.8149 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775   -2.7666    0.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    1.2709    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6575    1.5928   -1.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
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  9  8  2  0  0  0  0
  9  2  1  0  0  0  0
 10 16  1  0  0  0  0
 10  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
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 19 28  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 24  1  0  0  0  0
 23 22  1  0  0  0  0
 24 25  1  1  0  0  0
 24 18  1  0  0  0  0
 25 33  1  0  0  0  0
 29 21  1  0  0  0  0
 30 23  1  0  0  0  0
 31 23  1  0  0  0  0
 32 25  1  0  0  0  0
 34 40  1  0  0  0  0
 35 34  1  0  0  0  0
 35 39  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 41 34  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42  1  1  0  0  0  0
 45 42  1  0  0  0  0
 46 49  1  0  0  0  0
 46 36  1  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.428 45.609

$$$$
BEA_35/Syn029881/Syn029881.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
    2.5165   -1.6395   -1.3639 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -0.7901   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4494   -1.7507   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2515    0.5561    1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    1.0389    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740    0.6007   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540   -0.3390   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    1.1038   -0.6305 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.1419   -2.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4310   -0.9023    1.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9207   -0.4630    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  4  1  0  0  0  0
  6 13  1  0  0  0  0
  7  6  2  0  0  0  0
  7 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 10 17  1  0  0  0  0
 11  1  1  0  0  0  0
 12  5  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 18 29  1  0  0  0  0
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 22 23  1  6  0  0  0
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 23 33  1  0  0  0  0
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 31 23  1  0  0  0  0
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 43 40  1  0  0  0  0
 44 45  1  0  0  0  0
 44 47  1  0  0  0  0
 46 44  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.801 42.350

$$$$
BEA_35/Syn041054/Syn041054.car
 OpenBabel12061810373D

 50 53  0  0  1  0  0  0  0  0999 V2000
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 14  1  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 20 21  1  0  0  0  0
 20  3  1  0  0  0  0
 22 20  1  0  0  0  0
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 33 32  1  0  0  0  0
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 35 28  1  0  0  0  0
 36 46  1  0  0  0  0
 36 35  2  0  0  0  0
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 40 35  1  0  0  0  0
 40 50  1  0  0  0  0
 42 33  1  0  0  0  0
 47 37  1  0  0  0  0
 48 38  1  0  0  0  0
 49 39  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.252 38.608

$$$$
BEA_35/Syn005872/Syn005872.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
    0.0655   -3.9283   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  7  1  6  0  0  0
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 15  1  1  0  0  0  0
 16  1  1  0  0  0  0
 18  8  1  0  0  0  0
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 31 30  2  0  0  0  0
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 38  6  1  0  0  0  0
 40 33  1  0  0  0  0
 42 37  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  1  0  0  0  0
 45 38  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.354 26.321

$$$$
BEA_35/Syn064026/Syn064026.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
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 10  9  2  0  0  0  0
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 13  7  1  0  0  0  0
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 18  9  1  0  0  0  0
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 23  6  1  0  0  0  0
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 49 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.701 10.700

$$$$
BEA_35/Syn030550/Syn030550.car
 OpenBabel12061810373D

 46 49  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <energy_and_gap>
-15.576  8.603

$$$$
BEA_35/Syn009465/Syn009465.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
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 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 46  1  0  0  0  0
 42 41  1  0  0  0  0
 45 42  1  0  0  0  0
 47 42  1  0  0  0  0
M  RAD  1  28   2
M  END
>  <energy_and_gap>
-15.039  6.109

$$$$
BEA_35/Syn047328/Syn047328.car
 OpenBabel12061810373D

 52 56  0  0  1  0  0  0  0  0999 V2000
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  1 13  1  0  0  0  0
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  4 11  2  0  0  0  0
  5  4  1  0  0  0  0
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 10 20  1  0  0  0  0
 11 10  1  0  0  0  0
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 14  1  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
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 21  3  1  0  0  0  0
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 40 32  1  0  0  0  0
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 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.557  5.530

$$$$
BEA_35/Syn036356/Syn036356.car
 OpenBabel12061810373D

 51 55  0  0  1  0  0  0  0  0999 V2000
   -5.3567    2.7997    1.5042 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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 12  1  1  0  0  0  0
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 17  8  1  0  0  0  0
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 23  7  1  0  0  0  0
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 48 49  1  0  0  0  0
 50 48  1  0  0  0  0
 51 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.130  5.391

$$$$
BEA_35/Syn020731/Syn020731.car
 OpenBabel12061810373D

 40 43  0  0  0  0  0  0  0  0999 V2000
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    4.8014   -2.0411    0.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  2  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7 24  1  0  0  0  0
  8 18  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  6  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15  5  1  0  0  0  0
 17  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20 21  1  0  0  0  0
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 20  9  1  0  0  0  0
 23 20  1  0  0  0  0
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 29 25  2  0  0  0  0
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 31 30  2  0  0  0  0
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 33 40  1  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.016  5.120

$$$$
BEA_35/Syn056328/Syn056328.car
 OpenBabel12061810373D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.2432   -3.1453    0.5163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -1.7763    0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
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  6  5  1  0  0  0  0
  6 19  1  0  0  0  0
  7  6  1  0  0  0  0
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 10  9  1  0  0  0  0
 10  2  2  0  0  0  0
 11 10  1  0  0  0  0
 13  1  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
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 23 26  1  0  0  0  0
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 33  8  1  0  0  0  0
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 36 29  1  0  0  0  0
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 41 34  1  0  0  0  0
 44 23  1  0  0  0  0
 44 45  1  0  0  0  0
 46 44  1  0  0  0  0
 47 44  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.342  4.972

$$$$
BEA_35/Syn041882/Syn041882.car
 OpenBabel12061810373D

 50 54  0  0  0  0  0  0  0  0999 V2000
    6.1342    2.1628    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    3.1422   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  2  0  0  0  0
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 10  8  1  0  0  0  0
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 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
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 24  7  1  0  0  0  0
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 43 32  1  0  0  0  0
 45 37  1  0  0  0  0
 47 40  1  0  0  0  0
 48 41  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.473  4.565

$$$$
BEA_35/Syn025576/Syn025576.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -3.0676   -1.4046    1.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3992   -0.3874    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6384    1.6639   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839    1.5161   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6608   -1.1417   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2446   -2.5401   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564   -0.8058   -2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    0.1082   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695    1.4590    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1053    2.2337    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -1.5976   -2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.9059   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0811   -2.3393   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218   -2.1145   -2.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5367    1.7425    2.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.8852    3.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    2.3917    3.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212    2.3100    2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11  8  1  0  0  0  0
 13  6  1  0  0  0  0
 15  7  1  0  0  0  0
 18 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 22 21  1  6  0  0  0
 22 31  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  0  0  0  0
 25 24  2  0  0  0  0
 25 27  1  0  0  0  0
 26 35  1  0  0  0  0
 26 25  1  0  0  0  0
 27 36  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 37  1  0  0  0  0
 29 42  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 34 26  1  0  0  0  0
 38 40  1  0  0  0  0
 38 23  1  0  0  0  0
 39 38  1  0  0  0  0
 41 38  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.925  4.029

$$$$
BEA_35/Syn029925/Syn029925.car
 OpenBabel12061810373D

 42 45  0  0  1  0  0  0  0  0999 V2000
    0.2448    3.2844   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    2.1216    0.0537 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1289    1.9517   -0.5898 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5205    0.7396   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8516   -1.8759    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -3.1984    1.0982 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.1308    1.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876    0.1762    0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    1.0600    0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5639    4.0880   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    3.3592    0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6814   -0.7502   -2.2632 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8898   -1.1964   -2.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5350    0.8658    1.6114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9265   -0.6640   -2.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0615   -0.6630    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2462   -1.5409   -3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    0.1691    3.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    0.7257    3.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2475    0.2033    2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    1.8359    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  1  1  6  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4 11  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7  6  1  0  0  0  0
  8 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12 35  1  0  0  0  0
 13  1  1  0  0  0  0
 15  5  1  0  0  0  0
 17  7  1  0  0  0  0
 18  9  1  0  0  0  0
 21 24  1  0  0  0  0
 21  3  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 35  1  0  0  0  0
 29 34  1  0  0  0  0
 30 37  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 25  1  0  0  0  0
 33 32  2  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 35 42  1  0  0  0  0
 35 41  1  0  0  0  0
 36 25  1  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.193  4.024

$$$$
BEA_35/Syn046338/Syn046338.car
 OpenBabel12061810373D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.1693   -0.1311   -1.7539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    0.8921   -2.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5487    3.0129    0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7049    1.7751   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2069   -0.4039   -1.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -1.2019   -2.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8797   -0.1472   -0.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7 18  1  0  0  0  0
  8  7  2  0  0  0  0
  8 19  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  2  1  0  0  0  0
 15  3  1  0  0  0  0
 17  4  1  0  0  0  0
 20  9  1  0  0  0  0
 21 30  1  0  0  0  0
 22 21  1  0  0  0  0
 22 31  1  0  0  0  0
 23 22  2  0  0  0  0
 24 33  1  0  0  0  0
 24 21  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 30 35  1  0  0  0  0
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 31 38  1  0  0  0  0
 31 37  1  0  0  0  0
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 34 28  1  0  0  0  0
 39 31  1  0  0  0  0
 41 32  1  0  0  0  0
 42 27  1  0  0  0  0
 42 45  1  0  0  0  0
 43 42  1  0  0  0  0
 44 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.200  3.985

$$$$
BEA_35/Syn043841/Syn043841.car
 OpenBabel12061810373D

 43 46  0  0  1  0  0  0  0  0999 V2000
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    3.5643    0.0748    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 14  1  0  0  0  0
  2  1  1  6  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  6  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 25  1  0  0  0  0
 13  1  1  0  0  0  0
 15  5  1  0  0  0  0
 17  7  1  0  0  0  0
 19  9  1  0  0  0  0
 21  3  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 28  1  0  0  0  0
 30 31  1  0  0  0  0
 31 39  1  0  0  0  0
 31 26  2  0  0  0  0
 32 29  1  0  0  0  0
 33 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 35 43  1  0  0  0  0
 38 30  1  0  0  0  0
 40 32  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.598  3.952

$$$$
BEA_35/Syn046314/Syn046314.car
 OpenBabel12061810373D

 43 46  0  0  1  0  0  0  0  0999 V2000
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  1 12  1  0  0  0  0
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  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  1  1  0  0  0  0
  6 14  1  0  0  0  0
  7  3  1  0  0  0  0
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  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11  8  1  0  0  0  0
 11 18  1  0  0  0  0
 13  6  1  0  0  0  0
 15  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
 23 22  2  0  0  0  0
 23 31  1  0  0  0  0
 24 23  1  0  0  0  0
 25 26  1  0  0  0  0
 25 24  2  0  0  0  0
 26 21  2  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 27  1  0  0  0  0
 29 40  1  0  0  0  0
 30 25  1  0  0  0  0
 30  4  1  0  0  0  0
 32 24  1  0  0  0  0
 34 30  1  0  0  0  0
 35 30  1  0  0  0  0
 36 28  1  0  0  0  0
 36 38  1  0  0  0  0
 36 37  1  0  0  0  0
 39 36  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 41 40  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.113  3.945

$$$$
BEA_35/Syn054692/Syn054692.car
 OpenBabel12061810373D

 50 54  0  0  1  0  0  0  0  0999 V2000
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 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 13  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
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 38 31  1  0  0  0  0
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 40 33  1  0  0  0  0
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 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 43  2  0  0  0  0
M  END
>  <energy_and_gap>
-16.024  3.896

$$$$
BEA_35/Syn063679/Syn063679.car
 OpenBabel12061810373D

 52 56  0  0  0  0  0  0  0  0999 V2000
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  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  2  1  0  0  0  0
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  9 30  1  0  0  0  0
 10  8  1  0  0  0  0
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 11 16  1  0  0  0  0
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 12 39  1  0  0  0  0
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 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
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 26  7  1  0  0  0  0
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 47 39  1  0  0  0  0
 49 42  1  0  0  0  0
 50 43  1  0  0  0  0
 52 44  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.270  3.675

$$$$
BEA_35/Syn016603/Syn016603.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
    4.8230    1.8777    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  7  1  0  0  0  0
 18 21  1  0  0  0  0
 18 19  1  0  0  0  0
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 22  8  1  0  0  0  0
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 39 26  1  0  0  0  0
 43 35  1  0  0  0  0
 44 36  1  0  0  0  0
 46 37  1  0  0  0  0
M  RAD  1  35   2
M  END
>  <energy_and_gap>
-15.184  3.584

$$$$
BEA_35/Syn011495/Syn011495.car
 OpenBabel12061810373D

 46 49  0  0  0  0  0  0  0  0999 V2000
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  1 13  1  0  0  0  0
  1  6  1  0  0  0  0
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  3  2  2  0  0  0  0
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 10 28  1  0  0  0  0
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 14  2  1  0  0  0  0
 17  9  1  0  0  0  0
 20  4  1  0  0  0  0
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 21 20  1  0  0  0  0
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 24  8  1  0  0  0  0
 25 24  1  0  0  0  0
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 28 40  1  0  0  0  0
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 31 30  2  0  0  0  0
 31 32  1  0  0  0  0
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 44 36  1  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.711  3.394

$$$$
BEA_35/Syn018429/Syn018429.car
 OpenBabel12061810373D

 43 46  0  0  0  0  0  0  0  0999 V2000
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   -0.4720   -1.8304    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    3.2792   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    4.1695   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4114    3.2178   -1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0413   -2.0764    0.2008 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -1.9310   -0.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -0.6524   -0.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2801    0.7947    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7080   -2.9903    0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730    2.6774    0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    3.5530   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7687    2.6266   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    2.4810   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -0.0196    2.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2271    1.7046    2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    0.7995   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 17  1  0  0  0  0
 13  1  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 19 20  1  0  0  0  0
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 19  6  1  0  0  0  0
 22 19  1  0  0  0  0
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 29 33  1  0  0  0  0
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 34 25  1  0  0  0  0
 39 32  1  0  0  0  0
 42 34  1  0  0  0  0
 43 34  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.528  3.272

$$$$
BEA_35/Syn005576/Syn005576.car
 OpenBabel12061810373D

 48 51  0  0  1  0  0  0  0  0999 V2000
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   -2.6720   -0.8965   -0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  1  0  0  0  0
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  3  9  1  6  0  0  0
  3  4  1  0  0  0  0
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 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 20 21  1  0  0  0  0
 20  2  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 31  1  0  0  0  0
 47 45  1  0  0  0  0
 48 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.405  3.258

$$$$
BEA_35/Syn021351/Syn021351.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
    5.5453    2.9486    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9207    1.5779    0.1599 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6094    0.4496    0.2784 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219   -0.5622    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0  0  0  0
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 13 22  1  0  0  0  0
 15  1  1  0  0  0  0
 16  1  1  0  0  0  0
 17  5  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 23  1  0  0  0  0
 27  7  1  0  0  0  0
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 30 27  1  0  0  0  0
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 40 47  1  0  0  0  0
 41 11  1  0  0  0  0
 41 49  1  0  0  0  0
 41 38  1  0  0  0  0
 43 36  1  0  0  0  0
 45 37  1  0  0  0  0
 48 41  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.019  3.106

$$$$
BEA_35/Syn020220/Syn020220.car
 OpenBabel12061810373D

 49 52  0  0  1  0  0  0  0  0999 V2000
   -4.1251   -1.7357    0.2294 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
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  6  3  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  4  1  0  0  0  0
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 49 46  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.422  3.093

$$$$
BEA_35/Syn031044/Syn031044.car
 OpenBabel12061810373D

 47 50  0  0  0  0  0  0  0  0999 V2000
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 13  1  1  0  0  0  0
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 45 44  1  0  0  0  0
 46 44  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.221  3.062

$$$$
BEA_35/Syn011938/Syn011938.car
 OpenBabel12061810373D

 41 44  0  0  0  0  0  0  0  0999 V2000
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 35 24  1  0  0  0  0
 37 32  1  0  0  0  0
 40 34  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.294  2.993

$$$$
BEA_35/Syn045468/Syn045468.car
 OpenBabel12061810373D

 50 54  0  0  1  0  0  0  0  0999 V2000
    1.0410   -2.1135   -0.9930 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775   -1.2187   -0.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7650   -0.4584    0.5601 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920    0.2719    0.7705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    1.2248    1.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4525    1.8060    1.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.4342    0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1185    0.4561   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.1029   -1.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -0.1061   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7228    2.5568    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9201   -2.1464   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.4911    0.0913 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    1.9570   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5520   -0.4082    1.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031    1.3724    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6246   -3.8330   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  2  0  0  0  0
  5 14  1  0  0  0  0
  6  5  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7  6  2  0  0  0  0
  8 10  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  9  1  0  0  0  0
 19 20  1  0  0  0  0
 19 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  1  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 25  1  0  0  0  0
 29 37  1  0  0  0  0
 30 29  2  0  0  0  0
 31 32  2  0  0  0  0
 31 30  1  0  0  0  0
 32 24  1  0  0  0  0
 33 30  1  0  0  0  0
 33 41  1  0  0  0  0
 34 23  1  0  0  0  0
 38 31  1  0  0  0  0
 39 32  1  0  0  0  0
 40 33  1  0  0  0  0
 42 48  1  0  0  0  0
 42 49  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  2  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 46 47  2  0  0  0  0
 47 43  1  0  0  0  0
 50 45  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.337  2.956

$$$$
BEA_35/Syn022087/Syn022087.car
 OpenBabel12061810373D

 42 45  0  0  1  0  0  0  0  0999 V2000
   -1.1014   -2.5105    1.6281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5939   -1.3795    0.9979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0955   -0.1668    1.1822 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7228    2.0755    0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6684    1.9333   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    0.5285   -1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535   -0.1469   -1.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -0.0794   -0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -1.3771    0.1479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2610   -2.4781    2.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5738   -3.4055    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    2.6670    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166    3.7517   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3680    2.4672   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1051   -1.1000   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -2.5569   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4235   -2.5036   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8102   -3.4761   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6148    0.9962   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9207    1.7936    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077   -0.4868    2.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    1.1682    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4440    1.6303   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846    3.0474    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735    2.5910    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -2.4423   -1.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -3.0634   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -2.5751   -1.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5009   -2.6860   -2.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  1  0  0  0
  3 23  1  0  0  0  0
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  5  4  2  0  0  0  0
  5 14  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  2  0  0  0  0
  8 10  2  0  0  0  0
  9 18  1  0  0  0  0
  9  8  1  0  0  0  0
 10 11  1  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 13  1  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  9  1  0  0  0  0
 19 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 11  1  0  0  0  0
 21 19  1  0  0  0  0
 23 34  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 38  1  0  0  0  0
 35 25  1  0  0  0  0
 36 29  1  0  0  0  0
 39 27  1  0  0  0  0
 39 40  1  0  0  0  0
 41 39  1  0  0  0  0
 42 39  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.802  2.884

$$$$
BEA_35/Syn016794/Syn016794.car
 OpenBabel12061810373D

 41 44  0  0  0  0  0  0  0  0999 V2000
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   -3.2707   -2.0205    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0158    0.7263    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    1.9851    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962    2.1131   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.9592   -0.8112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.0583   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -1.3385   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3186   -2.0382   -1.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -4.0140   -0.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2229   -3.8741    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9441   -1.8219    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7177    0.6217    1.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    3.0615   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -2.9279   -1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3196    3.1034    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2587    2.8998    2.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3642    3.1847    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9231    0.9928   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -0.3539   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -0.4865   -0.8795 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2312    0.9893   -1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362   -1.3330    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381   -0.8598    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    0.5314    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0914    1.4910    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -1.7871    1.2396 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    2.6317   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142    1.9656   -2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    0.2498   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -2.3911    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.8794    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2951    2.5541    0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5451   -1.4699    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5031   -2.7865    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 19  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 10  2  2  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 21  1  0  0  0  0
 20 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 25 24  2  0  0  0  0
 25 29  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 28  8  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 38  1  0  0  0  0
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 32 31  2  0  0  0  0
 33 40  1  0  0  0  0
 34 23  1  0  0  0  0
 35 28  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 41 33  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.256  2.860

$$$$
BEA_35/Syn010591/Syn010591.car
 OpenBabel12061810373D

 40 43  0  0  1  0  0  0  0  0999 V2000
    0.8156   -1.5669   -2.4520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -0.9962   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5954    0.5425    2.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9624    1.2850   -0.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736    0.0804   -0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -0.2898   -1.3312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101   -1.9798   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -1.5990   -3.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4598    1.5863    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9911   -3.1264    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2238   -2.1499    1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5 14  1  0  0  0  0
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  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
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  9 17  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 13  1  1  0  0  0  0
 18  9  1  0  0  0  0
 19 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 11  1  0  0  0  0
 20 19  1  0  0  0  0
 23 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 33  1  0  0  0  0
 26 27  2  0  0  0  0
 27 32  1  0  0  0  0
 28 27  1  0  0  0  0
 28 35  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 38  1  0  0  0  0
 32 37  1  0  0  0  0
 33 40  1  0  0  0  0
 34 23  1  0  0  0  0
 36 31  1  0  0  0  0
 39 33  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.390  2.839

$$$$
BEA_35/Syn058125/Syn058125.car
 OpenBabel12061810373D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -4.2560   -3.1071   -0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8594   -1.7918   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1459    3.9406   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  4  1  0  0  0  0
  6 19  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  9  1  0  0  0  0
 10  2  2  0  0  0  0
 11 10  1  0  0  0  0
 13  1  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 11  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 24  1  0  0  0  0
 23  8  1  0  0  0  0
 24 25  2  0  0  0  0
 24 33  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  2  0  0  0  0
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 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 39  1  0  0  0  0
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 31 40  1  0  0  0  0
 31 29  2  0  0  0  0
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 33 32  1  0  0  0  0
 34 23  1  0  0  0  0
 35 23  1  0  0  0  0
 36 27  1  0  0  0  0
 41 33  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 41  1  0  0  0  0
 45 42  1  0  0  0  0
 46 42  1  0  0  0  0
 47 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.183  2.748

$$$$
BEA_35/Syn026466/Syn026466.car
 OpenBabel12061810373D

 46 49  0  0  1  0  0  0  0  0999 V2000
    4.4022    3.2549    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    1.3431    0.1978 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    0.0360    0.0172 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  1  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 16  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  7 39  1  0  0  0  0
  8 17  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 15  1  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  2  1  0  0  0  0
 21 22  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25  4  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 28 25  1  0  0  0  0
 29 37  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 39  1  0  0  0  0
 32 33  2  0  0  0  0
 33 38  1  0  0  0  0
 34 33  1  0  0  0  0
 34 41  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 46  1  0  0  0  0
 40 29  1  0  0  0  0
 42 37  1  0  0  0  0
 45 39  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.401  2.701

$$$$
BEA_35/Syn015388/Syn015388.car
 OpenBabel12061810373D

 44 47  0  0  0  0  0  0  0  0999 V2000
   -4.2629   -1.4885    0.1220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384   -0.2173    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -0.0014   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -1.1604   -0.9028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2683   -2.0509   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3135    1.2768   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    2.3506   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8039    0.8137    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    3.2216    1.0382 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1871   -3.1185   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6703    3.3587   -0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7420    0.6212    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8832    3.0803    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1705   -1.5140   -1.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -0.5927   -0.8629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390   -0.8619    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4817   -1.9539    0.7345 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -2.3448    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349   -1.4871   -0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    1.3310   -0.7014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    0.5500   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -0.0423    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    0.2242    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6976    1.0285    1.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    1.5540    0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980   -2.5091   -2.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.8018   -2.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1768   -3.2161    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    0.3872   -1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.1710    2.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076    1.2416    2.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1772    2.1779    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024   -2.7144    1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7670   -3.7568    1.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -2.2545    2.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -2.6850    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    1.8870   -1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7146    2.5183   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612    1.0580   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3194    2.4867   -1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  4  1  0  0  0  0
 18 23  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 22 32  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 29  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 35  1  0  0  0  0
 29 36  1  0  0  0  0
 29 28  2  0  0  0  0
 30 18  1  0  0  0  0
 31 18  1  0  0  0  0
 33 25  1  0  0  0  0
 37 39  1  0  0  0  0
 38 37  1  0  0  0  0
 40 37  1  0  0  0  0
 41 44  1  0  0  0  0
 41 24  1  0  0  0  0
 42 41  1  0  0  0  0
 43 41  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.855  2.694

$$$$
BEA_35/Syn030730/Syn030730.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
   -3.2013   -1.5544    1.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023   -0.4681    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -0.1628   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -1.0877   -0.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -1.9146    0.7376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3963   -3.0377    1.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8685    0.9715   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9975    1.7939   -0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8967    1.4656    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7153    0.3171    1.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078    3.0434   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -2.0248    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -3.2921    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247   -3.6294    1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    1.2231   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7492    2.1071    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092    0.0712    1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082    2.9288   -2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    3.2711   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7085    3.8896   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -1.1727   -1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -0.5557   -0.5953 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5836    0.2633    0.4162 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924    0.6101    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    1.4793    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    1.6645    1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556    0.9525    0.6461 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8392    1.2538    0.6752 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.0257   -0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -0.0387   -0.2272 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8480   -0.7421   -1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.6868   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4757   -2.2337   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    2.0010    2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1143    2.3615    2.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    0.9946   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    1.8137    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487   -0.7815   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199   -0.9172   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4282   -1.7816   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9632   -0.2741   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -1.5602   -2.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -1.0884   -2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -2.5632   -1.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -1.6167   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  1  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11  8  1  0  0  0  0
 13  6  1  0  0  0  0
 15  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 21  4  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 26 25  2  0  0  0  0
 26 35  1  0  0  0  0
 27 28  1  6  0  0  0
 27 26  1  0  0  0  0
 28 37  1  0  0  0  0
 29 30  1  0  0  0  0
 29 27  1  0  0  0  0
 30 31  1  6  0  0  0
 30 24  1  0  0  0  0
 31 22  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 36 28  1  0  0  0  0
 38 39  1  0  0  0  0
 38 29  1  0  0  0  0
 40 38  1  0  0  0  0
 41 38  1  0  0  0  0
 42 44  1  0  0  0  0
 42 31  1  0  0  0  0
 43 42  1  0  0  0  0
 45 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.724  2.674

$$$$
BEA_35/Syn008863/Syn008863.car
 OpenBabel12061810373D

 40 43  0  0  1  0  0  0  0  0999 V2000
   -3.4532   -0.4000    0.8895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705   -0.4210   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -1.4646    0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -2.1024    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -1.4068    1.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    0.5127   -1.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    1.5155   -1.0893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4750    1.5347   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223    0.5474    0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822    2.5880   -2.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -2.9720    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041   -1.4974    2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    0.4802   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349    2.3080    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153    0.5200    1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.2125   -3.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9686    3.4394   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070    2.9341   -2.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268   -1.9233   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6353   -1.1931   -0.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562   -0.2786    0.5021 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991    0.1260    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6336   -0.5405   -0.4876 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -1.3722   -1.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9547   -0.3006   -0.7449 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6071    0.6886    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8233    1.3366    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484    2.3734    1.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052    1.0618    1.2232 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7279   -1.0291   -1.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4872   -2.9950   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9022   -1.7989   -1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -2.0375   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6530    0.9349   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    2.8890    2.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.6301    1.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946    1.5629    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7063   -1.3344   -1.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -0.3726   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -1.9351   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  2  2  0  0  0  0
  7 10  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
 13  6  1  0  0  0  0
 16 10  1  0  0  0  0
 18 10  1  0  0  0  0
 19 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19  3  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 22 29  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 20  2  0  0  0  0
 25 30  1  6  0  0  0
 25 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 35  1  0  0  0  0
 29 37  1  0  0  0  0
 30 38  1  0  0  0  0
 32 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34 26  1  0  0  0  0
 36 28  1  0  0  0  0
 39 30  1  0  0  0  0
 40 30  1  0  0  0  0
M  RAD  1  28   2
M  END
>  <energy_and_gap>
-15.643  2.569

$$$$
BEA_35/Syn040435/Syn040435.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
   -3.0630    1.4872   -1.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    0.4420   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426    0.2304    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    1.1480    0.6361 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9864   -0.8173    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  4  1  0  0  0  0
  6 12  1  0  0  0  0
  7  6  2  0  0  0  0
  7 13  1  0  0  0  0
  8  7  1  0  0  0  0
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  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 10 16  1  0  0  0  0
 11  5  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 17 18  1  0  0  0  0
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 32 22  1  0  0  0  0
 35 25  1  0  0  0  0
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 46 42  1  0  0  0  0
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 48 51  1  0  0  0  0
 48  1  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.023  2.482

$$$$
BEA_35/Syn044393/Syn044393.car
 OpenBabel12061810373D

 50 53  0  0  1  0  0  0  0  0999 V2000
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 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 16 10  1  0  0  0  0
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 18  4  1  0  0  0  0
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 31 18  1  0  0  0  0
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 49 47  1  0  0  0  0
 50 47  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.304  2.467

$$$$
BEA_35/Syn067146/Syn067146.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
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 15  7  1  0  0  0  0
 18 11  1  0  0  0  0
 19 11  1  0  0  0  0
 21 22  1  0  0  0  0
 21  4  1  0  0  0  0
 22 31  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 30  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 27  1  0  0  0  0
 29 42  1  0  0  0  0
 30 29  1  0  0  0  0
 31 37  1  0  0  0  0
 31 30  2  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 34 23  1  0  0  0  0
 38 26  1  0  0  0  0
 38 41  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 42 43  1  0  0  0  0
 44 42  1  0  0  0  0
 45 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.346  2.395

$$$$
BEA_35/Syn028383/Syn028383.car
 OpenBabel12061810373D

 42 45  0  0  1  0  0  0  0  0999 V2000
    3.4082    0.9792   -1.7830 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.2401   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6618    0.0051    2.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10 16  1  0  0  0  0
 11  1  1  0  0  0  0
 12  5  1  0  0  0  0
 15  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 30  1  0  0  0  0
 19 18  1  6  0  0  0
 19 28  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 25 33  1  0  0  0  0
 26 35  1  0  0  0  0
 27 21  1  6  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 39  1  0  0  0  0
 29 18  1  0  0  0  0
 31 22  1  0  0  0  0
 32 23  1  0  0  0  0
 34 25  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 35  1  0  0  0  0
 39 41  1  0  0  0  0
 40 39  1  0  0  0  0
 42 39  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.590  2.349

$$$$
BEA_35/Syn034507/Syn034507.car
 OpenBabel12061810373D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.6913    1.9100    1.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6292    1.0791    1.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5170   -0.3712   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    0.4436   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854    0.6224   -1.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6465   -3.1964    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8513   -2.8300   -0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  1  0  0  0  0
  4  3  2  0  0  0  0
  4 15  1  0  0  0  0
  5  4  1  0  0  0  0
  6 33  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9  5  2  0  0  0  0
 10  2  2  0  0  0  0
 11 18  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 16  7  1  0  0  0  0
 17 11  1  0  0  0  0
 19 22  1  0  0  0  0
 19  8  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 23 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 33  1  0  0  0  0
 26 27  2  0  0  0  0
 27 32  1  0  0  0  0
 28 27  1  0  0  0  0
 28 35  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 23  1  0  0  0  0
 36 31  1  0  0  0  0
 40 33  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.300  2.342

$$$$
BEA_35/Syn028163/Syn028163.car
 OpenBabel12061810373D

 43 46  0  0  1  0  0  0  0  0999 V2000
   -0.8761   -2.8858   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.5658   -0.8213 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0638    0.5962    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    1.2627   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888    0.9785   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  1  0  0  0
  6 16  1  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  4  2  0  0  0  0
 11  2  1  0  0  0  0
 11 10  1  0  0  0  0
 12  1  1  0  0  0  0
 14  1  1  0  0  0  0
 19 21  1  0  0  0  0
 20 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23  9  1  0  0  0  0
 26 23  1  0  0  0  0
 27 28  1  0  0  0  0
 27 11  1  0  0  0  0
 28 29  2  0  0  0  0
 29 39  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 40  1  0  0  0  0
 33 32  2  0  0  0  0
 34 30  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
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 37 27  1  0  0  0  0
 38 27  1  0  0  0  0
 41 33  1  0  0  0  0
 42 35  1  0  0  0  0
 43 36  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.263  2.317

$$$$
BEA_35/Syn018072/Syn018072.car
 OpenBabel12061810373D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -0.9228   -2.6915   -0.8623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899   -1.5179   -0.5557 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2643    3.7170   -0.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2452   -2.5410    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667   -2.2331    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5992   -3.4212    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    1.2575   -0.8316 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6626    1.8330    0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0672   -0.8581   -2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767    0.8610   -2.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -2.1045    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5341    1.8490    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    2.9077    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221   -0.1813    1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773   -1.7682    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  1  0  0  0
  2 11  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
  9 17  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 19  1  0  0  0  0
 12  1  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  1  0  0  0  0
 25 24  2  0  0  0  0
 25 29  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 23  1  0  0  0  0
 28 27  1  0  0  0  0
 28  3  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 38  1  0  0  0  0
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 32 31  2  0  0  0  0
 33 40  1  0  0  0  0
 34 23  1  0  0  0  0
 35 28  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  1  0  0  0  0
 41 33  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.694  2.314

$$$$
BEA_35/Syn027086/Syn027086.car
 OpenBabel12061810373D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.6408   -1.3039    0.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -0.0498    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0735   -2.1077    0.7574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852   -1.0625    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0388    0.0075   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2380    2.4490   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852    0.9198   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 11  1  0  0  0  0
  2  1  1  0  0  0  0
  2  9  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 17 10  1  0  0  0  0
 18  4  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 21  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  1  0  0  0  0
 27 26  2  0  0  0  0
 28 36  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 24  2  0  0  0  0
 31 18  1  0  0  0  0
 32 18  1  0  0  0  0
 37 28  1  0  0  0  0
 38 30  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 41 39  1  0  0  0  0
 43 44  1  0  0  0  0
 43 29  1  0  0  0  0
 45 43  1  0  0  0  0
 46 43  1  0  0  0  0
M  END
>  <energy_and_gap>
-16.297  2.286

$$$$
BEA_35/Syn026925/Syn026925.car
 OpenBabel12061810373D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -1.9611    2.8126    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    1.6574   -0.6903 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9515    3.0106    0.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5767    2.4806   -2.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1351   -1.4525   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3338   -1.6384   -1.2902 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    2.2101    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046    1.4065    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -0.2263    2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374   -2.5126   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    0.9946   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2067   -1.2247   -1.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1882   -2.6350   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  1  1  0  0  0  0
  3 14  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  6  0  0  0
  4  9  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7 18  1  0  0  0  0
  7  6  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9  8  1  0  0  0  0
  9 29  1  0  0  0  0
 11  1  1  0  0  0  0
 13  3  1  0  0  0  0
 15  3  1  0  0  0  0
 17  7  1  0  0  0  0
 20 22  1  0  0  0  0
 20  5  1  0  0  0  0
 21 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24 28  1  0  0  0  0
 24 35  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 36  1  0  0  0  0
 29 37  1  0  0  0  0
 30 26  2  0  0  0  0
 31 32  2  0  0  0  0
 31 30  1  0  0  0  0
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 33 40  1  0  0  0  0
 33 25  2  0  0  0  0
 34 31  1  0  0  0  0
 38 30  1  0  0  0  0
 39 32  1  0  0  0  0
 41 34  1  0  0  0  0
 42 34  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.201  2.243

$$$$
BEA_35/Syn015277/Syn015277.car
 OpenBabel12061810373D

 40 43  0  0  1  0  0  0  0  0999 V2000
    4.4708   -2.2393    1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771   -1.3209    1.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.1202   -0.1752   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    0.7747   -2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3259    1.2254    2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  6  0  0  0
  2 12  1  0  0  0  0
  3  2  1  0  0  0  0
  4 16  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 20  1  0  0  0  0
  8  7  1  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 15  1  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  8  1  0  0  0  0
 23 24  1  0  0  0  0
 24 29  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  1  0  0  0  0
 28 35  1  0  0  0  0
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 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  2  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 40  1  0  0  0  0
 34 23  1  0  0  0  0
 36 31  1  0  0  0  0
 39 33  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.742  2.206

$$$$
BEA_35/Syn058874/Syn058874.car
 OpenBabel12061810373D

 44 47  0  0  0  0  0  0  0  0999 V2000
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  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  2  2  0  0  0  0
  7  6  1  0  0  0  0
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  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  9 15  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 16  3  1  0  0  0  0
 16 29  1  0  0  0  0
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 22 28  2  0  0  0  0
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 27 41  1  0  0  0  0
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 33 24  1  0  0  0  0
 34 26  1  0  0  0  0
 37 19  1  0  0  0  0
 37 40  1  0  0  0  0
 38 37  1  0  0  0  0
 39 37  1  0  0  0  0
 41 44  1  0  0  0  0
 41 42  1  0  0  0  0
 43 41  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.446  2.188

$$$$
BEA_35/Syn064999/Syn064999.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
    2.1875   -0.4560    1.2450 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
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  3 11  1  6  0  0  0
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  3  2  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  1  1  0  0  0  0
  6 13  1  0  0  0  0
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  9  8  2  0  0  0  0
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 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 11  1  0  0  0  0
 21 32  1  0  0  0  0
 22 21  1  1  0  0  0
 23 22  1  0  0  0  0
 24 30  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 25  2  0  0  0  0
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 30 29  1  1  0  0  0
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 31 42  1  0  0  0  0
 33 21  1  0  0  0  0
 34 25  1  0  0  0  0
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 40 38  1  0  0  0  0
 42 43  1  0  0  0  0
 42 45  1  0  0  0  0
 44 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.385  2.164

$$$$
BEA_35/Syn022411/Syn022411.car
 OpenBabel12061810373D

 45 48  0  0  1  0  0  0  0  0999 V2000
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    4.1530    3.3330    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1418   -1.5492    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8493    2.8904   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5342   -0.9807   -1.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3964    3.0300   -1.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    2.7037   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    3.9940   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    3.1184   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5  4  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 10  9  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 10  2  0  0  0  0
 12 20  1  0  0  0  0
 12  7  1  0  0  0  0
 19 12  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 35  1  0  0  0  0
 26 34  1  0  0  0  0
 27 25  1  0  0  0  0
 27 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 27  2  0  0  0  0
 29 30  1  0  0  0  0
 29 28  1  0  0  0  0
 30 24  1  0  0  0  0
 31 22  1  0  0  0  0
 31 30  2  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 38 41  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 29  1  0  0  0  0
 43 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.940  2.163

$$$$
BEA_35/Syn067157/Syn067157.car
 OpenBabel12061810373D

 51 54  0  0  1  0  0  0  0  0999 V2000
    2.0917    1.9628   -1.5211 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.2273   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    1.0591    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9984    2.2457   -0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9115   -0.2657    1.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0686    0.6677   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1234   -3.2251    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4 26  1  0  0  0  0
  5  4  1  0  0  0  0
  6 13  1  0  0  0  0
  7  6  2  0  0  0  0
  7 14  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 10 16  1  0  0  0  0
 11  1  1  0  0  0  0
 12  5  1  0  0  0  0
 15  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  1  6  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 19  1  0  0  0  0
 22 26  1  0  0  0  0
 23 18  1  0  0  0  0
 23 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 21  1  0  0  0  0
 24 31  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 26 36  1  0  0  0  0
 26 35  1  0  0  0  0
 27 37  1  0  0  0  0
 28 23  1  0  0  0  0
 30 24  1  0  0  0  0
 32 25  1  0  0  0  0
 38 27  1  0  0  0  0
 39 27  1  0  0  0  0
 40 28  1  0  0  0  0
 41 28  1  0  0  0  0
 42 28  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  1  0  0  0  0
 44 45  1  0  0  0  0
 44 43  1  0  0  0  0
 45 51  1  0  0  0  0
 46 45  1  0  0  0  0
 47 48  1  0  0  0  0
 47 46  2  0  0  0  0
 48 44  2  0  0  0  0
M  END
>  <energy_and_gap>
-15.819  2.108

$$$$
BEA_35/Syn044747/Syn044747.car
 OpenBabel12061810373D

 41 44  0  0  1  0  0  0  0  0999 V2000
   -3.1044   -3.3152    0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -1.9293    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -1.4919    1.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1106    0.4065   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -0.9613   -0.5543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7265   -1.3701   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389    1.4271   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    2.7604   -1.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.1102   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    2.1259    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6034   -3.9598    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2046   -2.2277    1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7081   -0.5659    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5816   -0.9541    0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.0539    1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2094    0.0128    2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6162   -1.2673   -0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -0.5520   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    0.7948   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334    1.4681    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -1.1903   -1.8068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7378    1.9932    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.9415    2.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1902   -0.7847    2.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -2.2970   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8778    1.3298   -0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1852    2.4966    0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247   -2.1536   -2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -0.6967   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  6  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9  6  2  0  0  0  0
 10 11  2  0  0  0  0
 11 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13  1  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 23 27  1  0  0  0  0
 23 34  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 35  1  0  0  0  0
 28 36  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  2  0  0  0  0
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 31 32  2  0  0  0  0
 32 39  1  0  0  0  0
 32 24  1  0  0  0  0
 33 30  1  0  0  0  0
 37 29  1  0  0  0  0
 38 31  1  0  0  0  0
 40 33  1  0  0  0  0
 41 33  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.725  2.092

$$$$
BEA_35/Syn043908/Syn043908.car
 OpenBabel12061810373D

 50 54  0  0  1  0  0  0  0  0999 V2000
    0.2053    2.8494   -2.3932 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    2.1506   -1.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0867    1.5590   -1.7172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    0.9894   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 42  1  0  0  0  0
 49 42  1  0  0  0  0
M  END
>  <energy_and_gap>
-15.965  2.053

$$$$
BEA_35/Syn015061/Syn015061.car
 OpenBabel12061810373D

 47 50  0  0  1  0  0  0  0  0999 V2000
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 13  1  1  0  0  0  0
 15  2  1  0  0  0  0
 18  4  1  0  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 26 38  1  0  0  0  0
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 29 36  1  0  0  0  0
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 31 27  2  0  0  0  0
 32 37  1  6  0  0  0
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 40 31  1  0  0  0  0
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 45 37  1  0  0  0  0
 47 37  1  0  0  0  0
M  RAD  1  35   2
M  END
>  <energy_and_gap>
-15.758  2.012

$$$$
