REMARK  Name = BDB019178
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.216   0.108   1.164  0.00  0.00    +0.252 C 
ATOM      2  C   LIG    1        1.032   1.627   1.253  0.00  0.00    +0.195 C 
ATOM      3  C   LIG    1       -0.041   1.869   0.207  0.00  0.00    +0.179 C 
ATOM      4  C   LIG    1       -0.939   0.647   0.415  0.00  0.00    +0.185 C 
ATOM      5  O   LIG    1       -0.029  -0.447   0.655  0.00  0.00    -0.345 OA
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -1.865   0.388  -0.798  0.00  0.00    +0.180 C 
ATOM      7  C   LIG    1       -2.843  -0.766  -0.593  0.00  0.00    -0.010 A 
ATOM      8  C   LIG    1       -2.373  -2.086  -0.471  0.00  0.00    +0.008 A 
ATOM      9  C   LIG    1       -3.259  -3.152  -0.290  0.00  0.00    +0.023 A 
ATOM     10  C   LIG    1       -4.630  -2.913  -0.240  0.00  0.00    +0.076 A 
ATOM     11  C   LIG    1       -5.109  -1.613  -0.371  0.00  0.00    +0.145 A 
ATOM     12  F   LIG    1       -6.431  -1.375  -0.341  0.00  0.00    -0.204 F 
ATOM     13 CL   LIG    1       -5.712  -4.234  -0.025  0.00  0.00    -0.081 Cl
ATOM     14  C   LIG    1       -4.230  -0.536  -0.539  0.00  0.00    -0.003 A 
ATOM     15  C   LIG    1       -4.773   0.851  -0.735  0.00  0.00    +0.066 C 
ATOM     16  C   LIG    1       -3.705   1.884  -0.417  0.00  0.00    +0.165 C 
ATOM     17  O   LIG    1       -2.526   1.616  -1.182  0.00  0.00    -0.369 OA
ENDBRANCH   4   6
BRANCH   1  22
ATOM     18  C   LIG    1        5.783  -0.518  -0.340  0.00  0.00    +0.129 A 
ATOM     19  C   LIG    1        4.390  -0.588  -0.480  0.00  0.00    +0.058 A 
ATOM     20  C   LIG    1        3.474  -1.015  -1.479  0.00  0.00    +0.033 A 
ATOM     21  C   LIG    1        2.199  -0.817  -0.991  0.00  0.00    +0.091 A 
ATOM     22  N   LIG    1        2.305  -0.280   0.271  0.00  0.00    -0.303 N 
ATOM     23  C   LIG    1        3.634  -0.136   0.592  0.00  0.00    +0.148 A 
ATOM     24  N   LIG    1        4.105   0.367   1.744  0.00  0.00    -0.218 NA
ATOM     25  C   LIG    1        5.449   0.385   1.762  0.00  0.00    +0.225 A 
ATOM     26  N   LIG    1        6.300  -0.027   0.803  0.00  0.00    -0.220 NA
BRANCH  18  27
ATOM     27  N   LIG    1        6.676  -0.942  -1.314  0.00  0.00    -0.343 N 
ATOM     28  H   LIG    1        6.338  -1.693  -1.900  0.00  0.00    +0.144 HD
ATOM     29  H   LIG    1        7.601  -1.066  -0.916  0.00  0.00    +0.144 HD
ENDBRANCH  18  27
ENDBRANCH   1  22
BRANCH   2  30
ATOM     30  O   LIG    1        0.521   2.014   2.541  0.00  0.00    -0.385 OA
ATOM     31  H   LIG    1        0.091   2.881   2.390  0.00  0.00    +0.210 HD
ENDBRANCH   2  30
BRANCH   3  32
ATOM     32  O   LIG    1       -0.695   3.113   0.425  0.00  0.00    -0.386 OA
ATOM     33  H   LIG    1       -1.353   3.199  -0.295  0.00  0.00    +0.210 HD
ENDBRANCH   3  32
TORSDOF 5