REMARK Name = BDB040454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.696 -0.241 1.665 0.00 0.00 -0.028 A ATOM 2 C LIG 1 1.520 0.885 1.640 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.719 0.881 0.912 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 3.621 2.361 0.936 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 3.140 -0.254 0.187 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.279 -1.373 0.199 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 2.605 -2.821 -0.694 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 1.081 -1.363 0.926 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 4.460 -0.241 -0.583 0.00 0.00 +0.108 C ATOM 10 C LIG 1 5.373 -1.419 -0.251 0.00 0.00 +0.227 C ATOM 11 O LIG 1 5.488 -1.882 0.882 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 6.151 -1.898 -1.278 0.00 0.00 -0.256 N ATOM 13 H LIG 1 6.763 -2.668 -1.040 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 6.379 -1.315 -2.498 0.00 0.00 +0.219 C ATOM 15 O LIG 1 7.256 -1.735 -3.248 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 5.568 -0.084 -2.818 0.00 0.00 +0.097 C ATOM 17 C LIG 1 4.232 -0.100 -2.093 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 -0.606 -0.235 2.421 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 -2.514 -0.764 0.942 0.00 0.00 +0.223 C ATOM 20 N LIG 1 -1.690 0.161 1.553 0.00 0.00 -0.310 N ATOM 21 H LIG 1 -1.796 1.144 1.341 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -2.380 -1.973 1.115 0.00 0.00 -0.275 OA BRANCH 19 24 ATOM 23 C LIG 1 -4.514 -1.272 -0.517 0.00 0.00 +0.026 C ATOM 24 C LIG 1 -3.556 -0.162 -0.037 0.00 0.00 +0.069 C ATOM 25 C LIG 1 -2.750 0.318 -1.266 0.00 0.00 +0.026 C BRANCH 24 26 ATOM 26 C LIG 1 -4.387 0.944 0.629 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -4.987 0.722 1.877 0.00 0.00 +0.146 A ATOM 28 F LIG 1 -4.845 -0.451 2.508 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -5.735 1.724 2.473 0.00 0.00 +0.149 A ATOM 30 N LIG 1 -5.938 2.939 1.919 0.00 0.00 -0.260 NA ATOM 31 C LIG 1 -5.376 3.144 0.710 0.00 0.00 +0.111 A ATOM 32 C LIG 1 -4.609 2.197 0.038 0.00 0.00 +0.027 A ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5