REMARK Name = BDB023555 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.679 0.784 1.192 0.00 0.00 -0.011 A ATOM 2 C LIG 1 1.541 1.388 1.768 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.290 1.072 1.265 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.023 1.550 1.703 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.967 0.987 0.863 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.365 0.059 -0.098 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.195 2.269 2.667 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.100 0.175 0.224 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.199 -0.420 -0.351 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.055 -1.301 -1.347 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.481 -0.126 0.128 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.613 0.480 -1.558 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.585 1.835 -1.946 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.799 2.211 -3.275 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.026 1.236 -4.241 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.298 1.698 -5.875 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.036 -0.111 -3.892 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.824 -0.485 -2.562 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.068 1.121 1.750 0.00 0.00 +0.111 C ATOM 20 C LIG 1 4.217 0.547 3.167 0.00 0.00 +0.049 C BRANCH 19 21 ATOM 21 O LIG 1 4.154 2.555 1.861 0.00 0.00 -0.382 OA ATOM 22 H LIG 1 3.703 2.939 1.089 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 5.278 0.684 0.876 0.00 0.00 +0.199 C BRANCH 23 24 ATOM 24 O LIG 1 5.454 -0.734 0.885 0.00 0.00 -0.377 OA BRANCH 24 26 ATOM 25 C LIG 1 6.581 -1.098 -1.247 0.00 0.00 +0.034 C ATOM 26 C LIG 1 6.665 -1.165 0.267 0.00 0.00 +0.156 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 27 ATOM 27 O LIG 1 -1.936 -1.238 0.113 0.00 0.00 -0.342 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.611 -1.946 1.301 0.00 0.00 +0.149 C ATOM 29 C LIG 1 -0.487 -2.960 1.123 0.00 0.00 +0.191 C ATOM 30 O LIG 1 -0.772 -4.076 1.983 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -2.085 -3.901 2.525 0.00 0.00 +0.162 C ATOM 32 C LIG 1 -2.764 -2.863 1.664 0.00 0.00 +0.062 C ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 33 ATOM 33 C LIG 1 -3.393 1.046 1.169 0.00 0.00 +0.166 C BRANCH 33 34 ATOM 34 C LIG 1 -4.298 1.325 -0.006 0.00 0.00 +0.059 A ATOM 35 N LIG 1 -4.463 2.623 -0.369 0.00 0.00 -0.257 NA ATOM 36 C LIG 1 -5.239 2.873 -1.451 0.00 0.00 +0.131 A ATOM 37 C LIG 1 -5.868 1.889 -2.193 0.00 0.00 +0.059 A ATOM 38 CL LIG 1 -6.828 2.289 -3.557 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -5.701 0.567 -1.807 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -4.906 0.277 -0.699 0.00 0.00 +0.026 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10