REMARK Name = BDB017927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.335 0.535 -1.413 0.00 0.00 +0.194 C ATOM 2 N LIG 1 -1.527 -0.629 -0.527 0.00 0.00 -0.254 N ATOM 3 C LIG 1 -0.345 -1.064 0.037 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.133 -2.029 0.746 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 0.698 -0.124 -0.361 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.031 -0.111 0.033 0.00 0.00 +0.020 A ATOM 7 C LIG 1 2.860 0.925 -0.420 0.00 0.00 -0.013 A ATOM 8 C LIG 1 2.266 1.922 -1.242 0.00 0.00 +0.045 A ATOM 9 C LIG 1 0.919 1.874 -1.613 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.416 2.848 -2.380 0.00 0.00 -0.205 F ATOM 11 C LIG 1 0.128 0.833 -1.185 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.282 1.675 -1.005 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.099 2.365 0.212 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.980 3.373 0.614 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.066 3.704 -0.189 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.158 4.935 0.309 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -4.281 3.032 -1.388 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.401 2.021 -1.788 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 20 ATOM 19 C LIG 1 -1.103 0.744 -3.831 0.00 0.00 +0.197 C ATOM 20 O LIG 1 -1.596 0.009 -2.721 0.00 0.00 -0.351 OA ENDBRANCH 1 20 BRANCH 7 21 ATOM 21 C LIG 1 4.341 1.063 -0.043 0.00 0.00 +0.091 C ATOM 22 C LIG 1 4.497 2.236 0.945 0.00 0.00 +0.047 C BRANCH 21 23 ATOM 23 C LIG 1 5.114 -0.188 0.490 0.00 0.00 +0.029 C ATOM 24 C LIG 1 5.097 -1.407 -0.449 0.00 0.00 +0.035 C ATOM 25 C LIG 1 6.003 -2.524 0.077 0.00 0.00 +0.160 C ATOM 26 O LIG 1 6.146 -2.533 1.496 0.00 0.00 -0.380 OA ATOM 27 C LIG 1 4.979 -2.092 2.177 0.00 0.00 +0.160 C ATOM 28 C LIG 1 4.783 -0.598 1.940 0.00 0.00 +0.035 C ENDBRANCH 21 23 BRANCH 21 29 ATOM 29 O LIG 1 5.041 1.465 -1.238 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 4.716 0.916 -1.971 0.00 0.00 +0.211 HD ENDBRANCH 21 29 ENDBRANCH 7 21 BRANCH 2 31 ATOM 31 C LIG 1 -2.829 -1.307 -0.401 0.00 0.00 +0.120 C BRANCH 31 32 ATOM 32 C LIG 1 -3.542 -0.902 0.889 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -4.772 -0.225 0.820 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -5.436 0.182 1.980 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -4.880 -0.093 3.225 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -5.691 0.411 4.655 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -3.671 -0.776 3.319 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -3.007 -1.180 2.157 0.00 0.00 +0.007 A ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -2.728 -2.832 -0.563 0.00 0.00 +0.147 C BRANCH 39 40 ATOM 40 C LIG 1 -4.074 -3.432 -0.852 0.00 0.00 +0.307 C ATOM 41 O LIG 1 -5.033 -2.883 -1.368 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.132 -4.738 -0.525 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -5.041 -5.011 -0.768 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 31 39 ENDBRANCH 2 31 TORSDOF 10