REMARK Name = BDB005456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.607 0.391 -0.035 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.433 -0.542 -0.027 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.513 0.124 -0.515 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.943 -0.115 -0.784 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.305 1.221 -1.364 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -2.206 2.129 -1.378 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.152 3.282 -1.775 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.104 1.375 -0.834 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.207 1.552 -0.557 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.612 1.513 -1.869 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -5.541 0.501 -2.174 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -5.196 -0.792 -2.073 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -6.824 0.804 -2.643 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.939 -0.458 -3.011 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -7.213 2.126 -2.827 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.309 3.145 -2.545 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.026 2.840 -2.074 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.712 -0.454 0.484 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.833 0.462 1.545 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -4.526 0.120 2.710 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.103 -1.141 2.827 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.954 -1.563 4.261 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.995 -2.063 1.790 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.301 -1.722 0.626 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.307 0.260 1.792 0.00 0.00 +0.131 A ATOM 26 C LIG 1 1.968 0.162 0.440 0.00 0.00 +0.059 A ATOM 27 C LIG 1 2.982 -0.108 -0.491 0.00 0.00 +0.021 A ATOM 28 C LIG 1 4.320 -0.320 -0.096 0.00 0.00 -0.018 A ATOM 29 C LIG 1 4.607 -0.288 1.277 0.00 0.00 +0.010 A ATOM 30 C LIG 1 3.611 0.005 2.214 0.00 0.00 +0.047 A BRANCH 25 32 ATOM 31 C LIG 1 1.282 1.949 2.958 0.00 0.00 +0.277 C ATOM 32 O LIG 1 1.362 0.537 2.748 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 28 33 ATOM 33 C LIG 1 5.362 -0.648 -1.159 0.00 0.00 +0.147 C BRANCH 33 34 ATOM 34 C LIG 1 6.857 -0.494 -0.776 0.00 0.00 +0.016 C ATOM 35 C LIG 1 7.752 -1.089 -1.872 0.00 0.00 +0.010 C ATOM 36 C LIG 1 7.269 0.965 -0.542 0.00 0.00 +0.010 C ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 O LIG 1 5.117 0.131 -2.334 0.00 0.00 -0.387 OA ATOM 38 H LIG 1 4.861 1.024 -2.042 0.00 0.00 +0.210 HD ENDBRANCH 33 37 ENDBRANCH 28 33 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 -0.429 -1.945 0.369 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.654 -2.783 -0.309 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -0.430 -2.139 1.884 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 8