REMARK Name = BDB017705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -5.511 -0.051 2.812 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 -4.711 -0.139 1.885 0.00 0.00 +0.254 A ATOM 3 C LIG 1 -4.895 -1.110 0.774 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -6.095 -2.018 0.851 0.00 0.00 +0.044 C ATOM 5 C LIG 1 -6.006 -3.210 -0.111 0.00 0.00 +0.023 C ATOM 6 C LIG 1 -5.464 -2.782 -1.471 0.00 0.00 +0.102 C ATOM 7 N LIG 1 -4.202 -2.090 -1.277 0.00 0.00 -0.343 N ATOM 8 H LIG 1 -3.661 -1.903 -2.121 0.00 0.00 +0.146 HD ATOM 9 C LIG 1 -4.021 -1.175 -0.251 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -2.855 -0.263 -0.280 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -2.676 0.632 0.785 0.00 0.00 +0.054 A ATOM 12 C LIG 1 -1.590 1.516 0.827 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -0.646 1.526 -0.208 0.00 0.00 -0.029 A ATOM 14 C LIG 1 -0.823 0.646 -1.283 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -1.909 -0.231 -1.312 0.00 0.00 +0.135 A ATOM 16 F LIG 1 -2.029 -1.037 -2.380 0.00 0.00 -0.205 F ATOM 17 N LIG 1 -3.606 0.662 1.829 0.00 0.00 -0.322 N ATOM 18 H LIG 1 -3.499 1.308 2.600 0.00 0.00 +0.169 HD ENDROOT BRANCH 13 19 ATOM 19 C LIG 1 0.525 2.485 -0.182 0.00 0.00 +0.120 C BRANCH 19 20 ATOM 20 N LIG 1 1.812 1.800 -0.330 0.00 0.00 -0.292 NA ATOM 21 C LIG 1 2.957 2.746 -0.475 0.00 0.00 +0.076 C ATOM 22 C LIG 1 4.193 1.927 -0.980 0.00 0.00 +0.125 C ATOM 23 N LIG 1 4.593 1.198 0.241 0.00 0.00 -0.308 N ATOM 24 C LIG 1 3.586 1.551 1.271 0.00 0.00 +0.090 C ATOM 25 C LIG 1 3.376 3.035 0.964 0.00 0.00 +0.044 C ATOM 26 C LIG 1 2.188 0.999 0.881 0.00 0.00 +0.107 C BRANCH 23 27 ATOM 27 C LIG 1 5.037 -0.108 0.185 0.00 0.00 +0.144 A ATOM 28 N LIG 1 4.750 -0.962 1.196 0.00 0.00 -0.133 NA ATOM 29 N LIG 1 5.195 -2.268 1.190 0.00 0.00 -0.136 NA ATOM 30 C LIG 1 5.947 -2.694 0.165 0.00 0.00 +0.152 A ATOM 31 CL LIG 1 6.458 -4.325 0.242 0.00 0.00 -0.060 Cl ATOM 32 C LIG 1 6.296 -1.874 -0.883 0.00 0.00 +0.045 A ATOM 33 C LIG 1 5.835 -0.558 -0.863 0.00 0.00 +0.048 A ENDBRANCH 23 27 ENDBRANCH 19 20 ENDBRANCH 13 19 TORSDOF 3