REMARK Name = BDB017917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.610 0.388 -0.352 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.832 -0.765 -0.544 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.531 -0.774 -0.059 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.573 -1.877 -0.066 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.560 -1.436 0.586 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -0.480 -0.017 0.978 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.798 -2.966 -0.558 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.948 0.301 0.597 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.728 1.407 0.854 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.245 2.437 1.557 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.041 1.459 0.380 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.745 0.135 2.484 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.794 0.930 2.978 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.021 1.056 4.353 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.204 0.385 5.256 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.484 0.542 6.946 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.163 -0.416 4.798 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.062 -0.542 3.424 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 6.018 0.078 0.265 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.051 0.489 -0.849 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.336 -0.326 -2.118 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.340 1.852 -1.181 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 4.631 2.169 -1.769 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.476 0.612 0.169 0.00 0.00 -0.346 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.312 1.971 -0.221 0.00 0.00 +0.185 C BRANCH 25 26 ATOM 26 C LIG 1 -0.752 2.094 -1.625 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -0.656 0.883 -2.549 0.00 0.00 +0.025 C ATOM 28 C LIG 1 -1.725 1.902 -2.781 0.00 0.00 +0.025 C BRANCH 26 29 ATOM 29 C LIG 1 0.252 3.119 -1.779 0.00 0.00 +0.072 C ATOM 30 N LIG 1 1.075 3.927 -1.905 0.00 0.00 -0.196 NA ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 31 ATOM 31 C LIG 1 -1.776 -2.234 0.694 0.00 0.00 +0.147 C BRANCH 31 32 ATOM 32 C LIG 1 -2.670 -2.134 -0.528 0.00 0.00 -0.016 A ATOM 33 C LIG 1 -3.821 -1.323 -0.600 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -4.548 -1.229 -1.801 0.00 0.00 +0.035 A ATOM 35 C LIG 1 -4.141 -1.939 -2.925 0.00 0.00 +0.042 A ATOM 36 CL LIG 1 -5.034 -1.808 -4.390 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -3.020 -2.757 -2.870 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -2.294 -2.854 -1.682 0.00 0.00 +0.007 A BRANCH 33 39 ATOM 39 C LIG 1 -4.339 -0.579 0.573 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -4.317 -0.935 1.734 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.883 0.601 0.218 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -5.222 0.964 1.063 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 11