REMARK Name = BDB007387 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.754 0.803 -0.994 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.158 -0.675 -0.830 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.497 -0.600 -0.029 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -3.729 -1.254 -0.625 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -4.169 -2.271 0.225 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.268 -3.055 -0.052 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.949 -2.791 -1.239 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -5.531 -1.767 -2.107 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -7.332 -3.731 -1.650 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.351 -2.346 1.339 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.440 -3.010 2.095 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -4.412 -0.985 -1.801 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.325 -1.411 1.287 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.460 -1.272 2.137 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.731 0.913 0.236 0.00 0.00 +0.075 C ATOM 16 N LIG 1 -1.377 1.486 0.170 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -1.403 2.491 -0.001 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 18 ATOM 18 C LIG 1 -1.151 -1.543 -2.082 0.00 0.00 -0.004 A ATOM 19 C LIG 1 -1.177 -2.941 -1.927 0.00 0.00 +0.145 A ATOM 20 F LIG 1 -1.188 -3.455 -0.686 0.00 0.00 -0.204 F ATOM 21 C LIG 1 -1.194 -3.800 -3.025 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.248 -5.507 -2.804 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -1.171 -3.277 -4.314 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -1.126 -1.896 -4.494 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -1.114 -1.036 -3.389 0.00 0.00 +0.007 A ENDBRANCH 2 18 BRANCH 1 28 ATOM 26 N LIG 1 1.290 0.982 0.329 0.00 0.00 -0.308 N ATOM 27 H LIG 1 0.591 1.029 1.072 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 0.768 0.983 -0.947 0.00 0.00 +0.231 C ATOM 29 O LIG 1 1.449 1.068 -1.965 0.00 0.00 -0.274 OA BRANCH 26 34 ATOM 30 N LIG 1 6.722 0.166 0.850 0.00 0.00 -0.286 N ATOM 31 C LIG 1 5.633 0.827 1.411 0.00 0.00 +0.305 C ATOM 32 N LIG 1 4.412 0.183 1.278 0.00 0.00 -0.282 N ATOM 33 C LIG 1 3.692 0.196 -0.020 0.00 0.00 +0.133 C ATOM 34 C LIG 1 2.719 1.203 0.610 0.00 0.00 +0.108 C ATOM 35 C LIG 1 3.199 0.673 1.968 0.00 0.00 +0.133 C ATOM 36 O LIG 1 5.735 1.907 1.991 0.00 0.00 -0.252 OA BRANCH 30 38 ATOM 37 C LIG 1 6.864 -2.229 1.443 0.00 0.00 +0.024 C ATOM 38 C LIG 1 6.682 -1.204 0.335 0.00 0.00 +0.106 C ENDBRANCH 30 38 BRANCH 30 39 ATOM 39 C LIG 1 8.033 0.805 0.938 0.00 0.00 +0.106 C ATOM 40 C LIG 1 8.315 1.658 -0.289 0.00 0.00 +0.024 C ENDBRANCH 30 39 ENDBRANCH 26 34 ENDBRANCH 1 28 BRANCH 15 41 ATOM 41 C LIG 1 -3.462 1.258 1.551 0.00 0.00 +0.026 C BRANCH 41 42 ATOM 42 C LIG 1 -4.168 2.644 1.649 0.00 0.00 -0.036 C ATOM 43 C LIG 1 -5.328 2.736 0.640 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -3.211 3.821 1.421 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -4.758 2.770 3.070 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 15 41 TORSDOF 7