dhfr00035.sdf | searchcode

/data/set2/dhfr00035.sdf

http://github.com/rajarshi/cdkr
Unknown | 121 lines | 121 code | 0 blank | 0 comment | 0 complexity | c8b50e8add2a1b57f04a8649c389c209 MD5 | raw file

3-6-MBP
  Cerius2 12180216023D 1   1.00000                          
 Structure written by MMmdl.
 50 52  0  0  0  0  0  0  0  0999 V2000
   -5.4082   -1.1458   -0.3352 N   0  0  0  0  0  0
   -5.3442   -2.4569   -0.1069 C   0  0  0  0  0  0
   -4.2140   -3.1247    0.1198 N   0  0  0  0  0  0
   -3.0538   -2.4204    0.1227 C   0  0  0  0  0  0
   -3.0103   -1.0456   -0.1049 C   0  0  0  0  0  0
   -4.2523   -0.4573   -0.3484 C   0  0  0  0  0  0
   -1.7623   -0.2688   -0.1000 C   0  0  0  0  0  0
   -1.0189   -0.0931   -1.2742 C   0  0  0  0  0  0
    0.1610    0.6663   -1.2425 C   0  0  0  0  0  0
    0.6557    1.2624   -0.0710 C   0  0  0  0  0  0
   -0.1029    1.0746    1.0941 C   0  0  0  0  0  0
   -1.2914    0.3288    1.0794 C   0  0  0  0  0  0
   -6.5077   -3.1615   -0.0994 N   0  0  0  0  0  0
   -4.3908    0.9051   -0.5478 N   0  0  0  0  0  0
    1.8353    2.0223   -0.0469 N   0  0  0  0  0  0
   -1.5571   -3.3554    1.9148 C   0  0  0  0  0  0
   -1.8179   -3.2373    0.4201 C   0  0  0  0  0  0
    2.9113    1.4792    0.8043 C   0  0  0  0  0  0
    4.2722    1.9667    0.3513 C   0  0  0  0  0  0
    5.0526    2.7839    1.1835 C   0  0  0  0  0  0
    6.3086    3.2275    0.7648 C   0  0  0  0  0  0
    6.7985    2.8592   -0.4869 C   0  0  0  0  0  0
    6.0352    2.0457   -1.3216 C   0  0  0  0  0  0
    4.7794    1.6003   -0.9051 C   0  0  0  0  0  0
    0.8809    0.8200   -2.4864 N   0  3  0  0  0  0
    1.6889   -0.0744   -2.7969 O   0  0  0  0  0  0
    0.6146    1.8127   -3.1885 O   0  5  0  0  0  0
    1.6027    3.4699    0.0250 C   0  0  0  0  0  0
   -1.3551   -0.5388   -2.2089 H   0  0  0  0  0  0
    0.2170    1.5192    2.0357 H   0  0  0  0  0  0
   -1.8526    0.2226    2.0081 H   0  0  0  0  0  0
   -6.4888   -4.1544    0.0811 H   0  0  0  0  0  0
   -7.3828   -2.6844   -0.2568 H   0  0  0  0  0  0
   -5.3355    1.2311   -0.7230 H   0  0  0  0  0  0
   -3.6568    1.4062   -1.0367 H   0  0  0  0  0  0
   -0.6676   -3.9676    2.0961 H   0  0  0  0  0  0
   -2.4023   -3.8275    2.4266 H   0  0  0  0  0  0
   -1.3943   -2.3762    2.3749 H   0  0  0  0  0  0
   -0.9383   -2.8286   -0.0880 H   0  0  0  0  0  0
   -1.9572   -4.2429    0.0041 H   0  0  0  0  0  0
    2.9265    0.3821    0.7545 H   0  0  0  0  0  0
    2.7357    1.7484    1.8535 H   0  0  0  0  0  0
    4.6859    3.0818    2.1653 H   0  0  0  0  0  0
    6.9061    3.8607    1.4177 H   0  0  0  0  0  0
    7.7773    3.2069   -0.8126 H   0  0  0  0  0  0
    6.4168    1.7571   -2.2991 H   0  0  0  0  0  0
    4.1912    0.9652   -1.5662 H   0  0  0  0  0  0
    2.5233    4.0234   -0.1837 H   0  0  0  0  0  0
    1.2455    3.7632    1.0187 H   0  0  0  0  0  0
    0.8644    3.7865   -0.7207 H   0  0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 18  1  0  0  0
 15 28  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
M  CHG  2  25   1  27  -1
M  END
>  <Name>
3-6-MBP
>  <Family>
A
>  <PC_uM>
1.600000
>  <TG_uM>
0.091000
>  <RL_uM>
0.003200
>  <set>
0
$$$$