REMARK  Name = BDB012112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.694   1.374  -0.420  0.00  0.00    +0.019 A 
ATOM      2  C   LIG    1       -0.990   1.035   0.733  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1       -1.626   0.585   2.013  0.00  0.00    +0.046 C 
ATOM      4  C   LIG    1        0.448   1.165   0.555  0.00  0.00    +0.047 A 
ATOM      5  C   LIG    1        0.745   1.623  -0.715  0.00  0.00    +0.059 A 
ATOM      6  S   LIG    1       -0.634   1.899  -1.670  0.00  0.00    -0.096 S 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        1.467   0.826   1.558  0.00  0.00    +0.245 C 
ATOM      8  N   LIG    1        2.629   1.553   1.473  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1        2.727   2.285   0.781  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1        1.284  -0.036   2.412  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1        3.778   1.297   2.308  0.00  0.00    +0.145 C 
BRANCH  11  12
ATOM     12  C   LIG    1        4.805   0.553   1.506  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1        5.529   1.391   0.492  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        5.243   2.571   0.302  0.00  0.00    -0.268 OA
ATOM     15  N   LIG    1        6.516   0.771  -0.229  0.00  0.00    -0.326 N 
ATOM     16  H   LIG    1        6.992   1.355  -0.906  0.00  0.00    +0.169 HD
ATOM     17  C   LIG    1        6.860  -0.551  -0.097  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1        7.954  -1.064  -0.981  0.00  0.00    +0.063 C 
ATOM     19  C   LIG    1        6.206  -1.308   0.796  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1        5.149  -0.749   1.629  0.00  0.00    -0.039 A 
ATOM     21  C   LIG    1        4.515  -1.734   2.573  0.00  0.00    +0.044 C 
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  24
ATOM     22  C   LIG    1       -5.201   2.835  -0.628  0.00  0.00    +0.035 C 
ATOM     23  C   LIG    1       -3.748   2.520  -0.461  0.00  0.00    -0.025 C 
ATOM     24  C   LIG    1       -3.114   1.343  -0.678  0.00  0.00    -0.034 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.858   0.094  -1.179  0.00  0.00    +0.020 C 
ATOM     26  C   LIG    1       -4.576  -0.636  -0.023  0.00  0.00    +0.010 C 
ATOM     27  C   LIG    1       -4.723  -2.147  -0.231  0.00  0.00    +0.019 C 
ATOM     28  C   LIG    1       -4.929  -2.548  -1.692  0.00  0.00    +0.051 C 
ATOM     29  C   LIG    1       -3.779  -2.042  -2.578  0.00  0.00    +0.019 C 
ATOM     30  C   LIG    1       -2.977  -0.881  -1.978  0.00  0.00    +0.010 C 
BRANCH  28  31
ATOM     31  N   LIG    1       -6.227  -2.062  -2.170  0.00  0.00    -0.327 NA
ATOM     32  H   LIG    1       -6.374  -2.372  -3.131  0.00  0.00    +0.118 HD
ATOM     33  H   LIG    1       -6.241  -1.044  -2.202  0.00  0.00    +0.118 HD
ENDBRANCH  28  31
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 6