REMARK  Name = BDB048408
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.180  -1.884  -0.647  0.00  0.00    -0.237 N 
ATOM      2  H   LIG    1        0.021  -2.884  -0.541  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  N   LIG    1       -1.028  -1.639  -1.685  0.00  0.00    -0.177 NA
ATOM      4  C   LIG    1       -2.109  -0.976  -1.414  0.00  0.00    +0.152 C 
ATOM      5  C   LIG    1       -2.643  -0.397  -0.175  0.00  0.00    +0.029 A 
ATOM      6  C   LIG    1       -3.858   0.203  -0.517  0.00  0.00    +0.043 A 
ATOM      7  C   LIG    1       -4.641   0.855   0.415  0.00  0.00    +0.025 A 
ATOM      8  C   LIG    1       -4.171   0.898   1.732  0.00  0.00    +0.017 A 
ATOM      9  C   LIG    1       -2.946   0.296   2.075  0.00  0.00    +0.019 A 
ATOM     10 BR   LIG    1       -2.343   0.382   3.867  0.00  0.00    -0.050 Br
ATOM     11  N   LIG    1       -4.142   0.053  -1.869  0.00  0.00    -0.280 N 
ATOM     12  H   LIG    1       -4.957   0.401  -2.352  0.00  0.00    +0.155 HD
ATOM     13  C   LIG    1       -2.165  -0.361   1.122  0.00  0.00    +0.027 A 
ATOM     14  C   LIG    1       -3.142  -0.646  -2.508  0.00  0.00    +0.269 C 
ATOM     15  O   LIG    1       -3.074  -0.944  -3.679  0.00  0.00    -0.268 OA
ENDBRANCH   1   3
BRANCH   1  19
ATOM     16  C   LIG    1        3.511   0.175  -0.507  0.00  0.00    +0.105 A 
ATOM     17  C   LIG    1        2.528   0.608  -1.398  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1        1.310  -0.075  -1.463  0.00  0.00    +0.026 A 
ATOM     19  C   LIG    1        1.076  -1.208  -0.670  0.00  0.00    +0.048 A 
ATOM     20  C   LIG    1        2.074  -1.615   0.231  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1        3.295  -0.939   0.306  0.00  0.00    +0.030 A 
BRANCH  16  22
ATOM     22  S   LIG    1        5.053   1.047  -0.424  0.00  0.00    +0.056 S 
ATOM     23  O   LIG    1        5.336   1.603  -1.725  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        6.002   0.234   0.301  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        4.664   2.317   0.612  0.00  0.00    -0.204 NA
ATOM     26  H   LIG    1        5.216   2.225   1.466  0.00  0.00    +0.144 HD
ATOM     27  H   LIG    1        3.666   2.386   0.807  0.00  0.00    +0.144 HD
ENDBRANCH  22  25
ENDBRANCH  16  22
ENDBRANCH   1  19
TORSDOF 4