REMARK Name = BDB019572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.369 1.460 -0.285 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -1.196 0.322 0.443 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -2.219 -0.064 1.240 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -3.398 0.676 1.347 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -3.560 1.846 0.591 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -2.514 2.243 -0.244 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.977 -1.291 2.014 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -2.800 -2.435 1.942 0.00 0.00 +0.053 A ATOM 9 CL LIG 1 -4.176 -2.518 0.892 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.518 -3.573 2.704 0.00 0.00 +0.059 A ATOM 11 C LIG 1 -1.409 -3.583 3.538 0.00 0.00 +0.125 A ATOM 12 F LIG 1 -1.141 -4.676 4.265 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -0.572 -2.481 3.627 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -0.853 -1.344 2.867 0.00 0.00 +0.014 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 0.844 0.987 -1.121 0.00 0.00 -0.304 N ATOM 16 H LIG 1 0.727 0.162 -0.538 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 -0.227 1.849 -1.175 0.00 0.00 +0.263 C ATOM 18 O LIG 1 -0.278 2.849 -1.881 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 2.030 1.133 -1.940 0.00 0.00 +0.101 C ATOM 20 C LIG 1 2.916 2.281 -1.447 0.00 0.00 +0.033 C BRANCH 19 23 ATOM 21 C LIG 1 4.084 -1.939 -0.913 0.00 0.00 +0.124 A ATOM 22 C LIG 1 3.417 -0.714 -0.852 0.00 0.00 +0.051 A ATOM 23 C LIG 1 2.780 -0.185 -1.989 0.00 0.00 -0.021 A ATOM 24 C LIG 1 2.817 -0.923 -3.182 0.00 0.00 +0.051 A ATOM 25 C LIG 1 3.481 -2.150 -3.254 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.112 -2.651 -2.117 0.00 0.00 +0.091 A BRANCH 21 28 ATOM 27 C LIG 1 4.782 -1.849 1.361 0.00 0.00 +0.277 C ATOM 28 O LIG 1 4.737 -2.549 0.124 0.00 0.00 -0.495 OA ENDBRANCH 21 28 BRANCH 25 29 ATOM 29 O LIG 1 3.435 -2.752 -4.482 0.00 0.00 -0.495 OA ATOM 30 C LIG 1 4.127 -3.988 -4.615 0.00 0.00 +0.277 C ENDBRANCH 25 29 ENDBRANCH 19 23 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -4.818 2.668 0.697 0.00 0.00 +0.158 C BRANCH 31 32 ATOM 32 N LIG 1 -4.772 3.552 1.847 0.00 0.00 -0.332 N ATOM 33 C LIG 1 -5.298 3.287 3.079 0.00 0.00 +0.199 A ATOM 34 N LIG 1 -5.108 4.290 3.906 0.00 0.00 -0.244 NA ATOM 35 C LIG 1 -4.447 5.242 3.175 0.00 0.00 +0.130 A ATOM 36 C LIG 1 -4.233 4.808 1.888 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 8