REMARK Name = BDB007439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.342 -1.332 0.068 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.513 0.208 0.078 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.807 0.462 -0.750 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.730 1.586 -0.313 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.690 2.617 -1.254 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -3.422 3.781 -1.135 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.246 3.902 -0.016 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -4.325 2.863 0.925 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -5.135 2.972 1.989 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -5.182 5.333 0.186 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -1.867 2.264 -2.307 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -1.707 2.805 -3.145 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.576 1.693 0.780 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.350 0.987 -2.144 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -0.638 0.420 -2.954 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -2.483 -0.920 -0.831 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -1.373 -1.884 -0.842 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.950 -1.931 -1.782 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.451 0.823 1.472 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -1.108 0.264 2.581 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -1.030 0.874 3.837 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.855 0.165 5.170 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.296 2.045 3.996 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -0.207 2.643 5.193 0.00 0.00 -0.204 F ATOM 25 C LIG 1 0.359 2.616 2.912 0.00 0.00 +0.040 A ATOM 26 C LIG 1 0.281 2.011 1.656 0.00 0.00 +0.007 A ENDBRANCH 2 19 BRANCH 1 29 ATOM 27 N LIG 1 2.060 -1.442 0.512 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.822 -0.982 1.381 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 1.070 -1.725 -0.408 0.00 0.00 +0.231 C ATOM 30 O LIG 1 1.289 -2.221 -1.510 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.469 -1.644 0.222 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 4.046 -0.466 -0.560 0.00 0.00 +0.051 C BRANCH 32 33 ATOM 33 C LIG 1 5.570 -0.513 -0.723 0.00 0.00 +0.130 C BRANCH 33 34 ATOM 34 O LIG 1 5.923 -1.712 -1.418 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 6.851 -1.631 -1.697 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 6.358 -0.450 0.609 0.00 0.00 +0.115 C BRANCH 36 38 ATOM 37 C LIG 1 6.634 0.487 2.809 0.00 0.00 +0.104 C ATOM 38 N LIG 1 6.003 0.670 1.499 0.00 0.00 -0.306 NA ATOM 39 C LIG 1 6.407 1.960 0.934 0.00 0.00 +0.104 C ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 1 29 BRANCH 16 40 ATOM 40 C LIG 1 -3.454 -1.107 -2.017 0.00 0.00 +0.026 C BRANCH 40 41 ATOM 41 C LIG 1 -4.418 -2.330 -1.974 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -5.281 -2.290 -3.254 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.669 -3.670 -1.945 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -5.358 -2.250 -0.759 0.00 0.00 +0.010 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 10