REMARK Name = BDB064345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.553 -0.876 -1.141 0.00 0.00 -0.287 NA ATOM 2 C LIG 1 0.271 -0.995 0.096 0.00 0.00 +0.152 C ATOM 3 C LIG 1 -0.763 -0.924 1.246 0.00 0.00 +0.060 C ATOM 4 C LIG 1 -2.110 -0.491 0.571 0.00 0.00 +0.037 C ATOM 5 C LIG 1 -2.889 0.523 1.379 0.00 0.00 -0.017 A ATOM 6 C LIG 1 -4.230 0.140 1.444 0.00 0.00 +0.032 A ATOM 7 C LIG 1 -5.169 0.929 2.083 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -4.735 2.102 2.701 0.00 0.00 +0.043 A ATOM 9 C LIG 1 -3.388 2.487 2.654 0.00 0.00 +0.020 A ATOM 10 CL LIG 1 -5.873 3.103 3.519 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -4.518 -1.020 0.692 0.00 0.00 -0.343 N ATOM 12 H LIG 1 -5.184 -1.625 1.165 0.00 0.00 +0.146 HD ATOM 13 C LIG 1 -2.454 1.698 1.980 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.184 -1.621 0.470 0.00 0.00 +0.115 C ATOM 15 C LIG 1 -1.640 0.083 -0.811 0.00 0.00 +0.071 C ENDROOT BRANCH 3 16 ATOM 16 C LIG 1 -0.769 -2.097 2.229 0.00 0.00 -0.023 A ATOM 17 C LIG 1 -0.728 -3.466 1.898 0.00 0.00 +0.044 A ATOM 18 CL LIG 1 -0.750 -4.061 0.275 0.00 0.00 -0.083 Cl ATOM 19 C LIG 1 -0.723 -4.445 2.902 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.769 -4.087 4.247 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -0.831 -2.745 4.596 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.835 -1.766 3.601 0.00 0.00 +0.005 A ENDBRANCH 3 16 BRANCH 2 23 ATOM 23 C LIG 1 1.302 0.167 0.249 0.00 0.00 +0.235 C ATOM 24 N LIG 1 2.605 -0.245 0.037 0.00 0.00 -0.281 N ATOM 25 H LIG 1 2.772 -1.226 -0.171 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 0.958 1.317 0.514 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.788 0.525 0.057 0.00 0.00 +0.076 A ATOM 28 C LIG 1 4.995 -0.161 -0.207 0.00 0.00 +0.142 A ATOM 29 C LIG 1 6.209 0.533 -0.206 0.00 0.00 +0.062 A ATOM 30 C LIG 1 6.229 1.909 0.056 0.00 0.00 +0.062 A ATOM 31 C LIG 1 5.033 2.586 0.315 0.00 0.00 +0.017 A ATOM 32 C LIG 1 3.817 1.896 0.315 0.00 0.00 +0.028 A BRANCH 28 33 ATOM 33 O LIG 1 4.859 -1.509 -0.453 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 6.045 -2.239 -0.745 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 30 35 ATOM 35 C LIG 1 7.491 2.688 0.069 0.00 0.00 +0.337 C ATOM 36 O LIG 1 7.592 3.880 0.290 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 8.572 1.935 -0.197 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 9.315 2.574 -0.156 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 24 27 ENDBRANCH 2 23 BRANCH 1 40 ATOM 39 C LIG 1 1.086 -1.787 -2.765 0.00 0.00 +0.020 C ATOM 40 C LIG 1 0.198 -0.611 -2.366 0.00 0.00 +0.082 C ENDBRANCH 1 40 BRANCH 15 41 ATOM 41 C LIG 1 -2.742 0.211 -1.903 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -2.924 1.616 -2.561 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -4.043 1.503 -3.619 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -1.653 2.113 -3.265 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.359 2.662 -1.520 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 15 41 TORSDOF 9