REMARK Name = BDB007436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.626 1.178 0.996 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.629 -0.387 0.985 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.833 -0.916 0.218 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.631 -1.675 1.077 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.801 -2.287 0.673 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.177 -2.122 -0.661 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.386 -1.361 -1.537 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.753 -1.202 -2.818 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.626 -2.863 -1.225 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -3.062 -1.716 2.338 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.417 -2.232 3.133 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.208 -0.748 -1.106 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.854 -1.032 2.380 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.115 -0.993 3.351 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.219 -0.782 0.450 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.226 0.497 -0.267 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.243 1.548 0.662 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.195 2.455 0.192 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.130 -2.092 -0.318 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.202 -3.301 0.401 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.148 -4.531 -0.259 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.258 -5.990 0.646 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.006 -4.584 -1.641 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.085 -3.397 -2.366 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.022 -2.162 -1.712 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.719 0.722 -0.574 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.632 -0.146 -0.021 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.335 -0.857 0.639 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.064 1.668 -1.289 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.060 0.030 -0.203 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.514 -0.411 -1.595 0.00 0.00 +0.051 C BRANCH 31 32 ATOM 32 C LIG 1 6.032 -0.288 -1.760 0.00 0.00 +0.130 C BRANCH 32 33 ATOM 33 O LIG 1 6.438 1.071 -1.583 0.00 0.00 -0.390 OA ATOM 34 H LIG 1 5.916 1.613 -2.201 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 6.532 -0.804 -3.127 0.00 0.00 +0.109 C BRANCH 35 36 ATOM 36 N LIG 1 6.083 -0.014 -4.277 0.00 0.00 -0.328 NA ATOM 37 H LIG 1 5.072 0.105 -4.265 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 6.493 0.916 -4.226 0.00 0.00 +0.118 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 39 ATOM 39 C LIG 1 -2.140 1.847 2.287 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -3.156 3.759 3.552 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.318 3.397 2.303 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -0.973 4.134 2.422 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.068 3.900 1.058 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 10