REMARK  Name = LIG001880
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.417   0.565  -0.002  0.00  0.00    +0.114 A 
ATOM      2  N   LIG    1       -1.076  -0.722  -0.317  0.00  0.00    -0.129 NA
ATOM      3  N   LIG    1        0.239  -0.845  -0.194  0.00  0.00    -0.064 NA
ATOM      4  N   LIG    1        0.720   0.349   0.196  0.00  0.00    -0.239 N 
ATOM      5  C   LIG    1       -0.281   1.265   0.336  0.00  0.00    +0.139 A 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1        2.147   0.556   0.368  0.00  0.00    +0.195 C 
ATOM      7  C   LIG    1        2.599   0.033   1.721  0.00  0.00    +0.244 C 
ATOM      8  O   LIG    1        1.946   0.173   2.753  0.00  0.00    -0.273 OA
ATOM      9  N   LIG    1        3.858  -0.522   1.777  0.00  0.00    -0.255 N 
ATOM     10  H   LIG    1        4.159  -0.831   2.692  0.00  0.00    +0.158 HD
ATOM     11  C   LIG    1        4.853  -0.417   0.837  0.00  0.00    +0.219 C 
ATOM     12  O   LIG    1        6.015  -0.700   1.109  0.00  0.00    -0.275 OA
ATOM     13  C   LIG    1        4.454   0.160  -0.499  0.00  0.00    +0.099 C 
ATOM     14  C   LIG    1        2.973  -0.056  -0.767  0.00  0.00    +0.045 C 
ENDBRANCH   4   6
BRANCH   1  16
ATOM     15  C   LIG    1       -3.834   0.597  -0.899  0.00  0.00    +0.024 A 
ATOM     16  C   LIG    1       -2.805   1.028   0.000  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -3.285   1.967   0.894  0.00  0.00    +0.056 A 
ATOM     18  S   LIG    1       -4.944   2.312   0.663  0.00  0.00    -0.103 S 
ATOM     19  C   LIG    1       -5.038   1.220  -0.649  0.00  0.00    +0.060 A 
BRANCH  15  21
ATOM     20  C   LIG    1       -4.023  -2.084  -1.371  0.00  0.00    +0.090 C 
ATOM     21  S   LIG    1       -3.647  -0.540  -2.234  0.00  0.00    -0.127 S 
ENDBRANCH  15  21
ENDBRANCH   1  16
TORSDOF 3