REMARK Name = BDB051813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.224 0.800 2.424 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.679 -0.350 3.062 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -0.873 -1.058 3.865 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -2.988 -0.781 2.875 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.849 -0.051 2.050 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.404 1.109 1.388 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -2.082 1.539 1.603 0.00 0.00 +0.020 A ENDROOT BRANCH 1 9 ATOM 8 O LIG 1 0.214 2.301 3.417 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.127 1.313 2.689 0.00 0.00 +0.249 C ATOM 10 N LIG 1 1.208 0.694 2.075 0.00 0.00 -0.294 N ATOM 11 C LIG 1 1.099 -0.396 1.093 0.00 0.00 +0.127 C ATOM 12 C LIG 1 2.461 -0.971 0.654 0.00 0.00 +0.127 C ATOM 13 N LIG 1 3.358 0.102 0.232 0.00 0.00 -0.297 N ATOM 14 C LIG 1 3.381 1.342 1.016 0.00 0.00 +0.127 C ATOM 15 C LIG 1 2.554 1.224 2.309 0.00 0.00 +0.127 C BRANCH 13 16 ATOM 16 C LIG 1 4.500 -0.233 -0.469 0.00 0.00 +0.218 A ATOM 17 N LIG 1 4.675 -1.509 -0.851 0.00 0.00 -0.214 NA ATOM 18 C LIG 1 5.777 -1.833 -1.544 0.00 0.00 +0.076 A ATOM 19 C LIG 1 6.748 -0.891 -1.887 0.00 0.00 +0.019 A ATOM 20 C LIG 1 7.899 -1.252 -2.615 0.00 0.00 +0.011 A ATOM 21 C LIG 1 8.083 -2.575 -3.004 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.124 -3.526 -2.668 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.482 0.394 -1.458 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.985 -3.147 -1.946 0.00 0.00 +0.028 A ATOM 25 N LIG 1 5.383 0.738 -0.759 0.00 0.00 -0.222 NA ENDBRANCH 13 16 ENDBRANCH 1 9 BRANCH 6 26 ATOM 26 C LIG 1 -4.303 1.967 0.516 0.00 0.00 +0.090 C BRANCH 26 27 ATOM 27 C LIG 1 -5.532 1.295 -0.052 0.00 0.00 +0.046 A ATOM 28 N LIG 1 -5.484 0.371 -1.129 0.00 0.00 -0.296 N ATOM 29 C LIG 1 -6.666 -0.225 -1.587 0.00 0.00 +0.114 A ATOM 30 C LIG 1 -6.373 -1.102 -2.616 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -4.982 -1.047 -2.826 0.00 0.00 +0.078 A ATOM 32 CL LIG 1 -4.156 -1.953 -4.007 0.00 0.00 -0.080 Cl ATOM 33 C LIG 1 -7.949 0.095 -1.005 0.00 0.00 +0.273 A ATOM 34 O LIG 1 -9.019 -0.391 -1.360 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 -7.894 1.017 0.018 0.00 0.00 -0.326 N ATOM 36 H LIG 1 -8.788 1.253 0.433 0.00 0.00 +0.168 HD ATOM 37 C LIG 1 -4.466 -0.143 -1.924 0.00 0.00 +0.133 A ATOM 38 CL LIG 1 -2.826 0.328 -1.774 0.00 0.00 -0.062 Cl ATOM 39 C LIG 1 -6.738 1.597 0.481 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 4