REMARK Name = BDB037437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.680 -2.298 -0.182 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.472 -1.159 0.030 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.987 0.133 0.039 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.129 0.964 -0.050 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -3.250 0.226 -0.071 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.467 0.444 0.058 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.249 -0.812 0.502 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.848 -1.044 0.203 0.00 0.00 -0.218 N ATOM 9 C LIG 1 0.716 -2.108 -0.163 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.511 -2.958 -0.581 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.834 1.000 -1.314 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.540 2.218 -1.374 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.929 2.765 -2.598 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.619 2.097 -3.774 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.995 2.618 -4.949 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.931 0.892 -3.747 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.543 0.342 -2.523 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.786 -1.956 0.762 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -5.157 -1.748 0.545 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -6.096 -2.609 1.116 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.675 -3.667 1.919 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.317 -3.860 2.165 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.371 -3.002 1.596 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.694 -0.726 0.285 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.117 -1.518 -0.190 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.473 0.183 0.958 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.009 0.999 1.746 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.938 0.128 0.701 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.805 0.606 1.693 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.196 0.589 1.499 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.705 0.079 0.294 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.843 -0.382 -0.703 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.462 -0.354 -0.504 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 8.121 1.079 2.586 0.00 0.00 +0.417 C ATOM 35 F LIG 1 9.363 1.406 2.129 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.314 0.146 3.558 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.654 2.191 3.218 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -1.181 -3.401 -2.352 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -1.172 -3.519 -0.833 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -2.164 2.466 -0.173 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 N LIG 1 -3.364 3.035 0.444 0.00 0.00 -0.295 N ATOM 42 C LIG 1 -4.463 3.258 -0.389 0.00 0.00 +0.265 C ATOM 43 O LIG 1 -4.357 3.202 -1.622 0.00 0.00 -0.271 OA ATOM 44 C LIG 1 -3.443 2.963 1.898 0.00 0.00 +0.132 C BRANCH 42 45 ATOM 45 C LIG 1 -5.825 3.598 0.223 0.00 0.00 +0.341 C ATOM 46 CL LIG 1 -6.571 2.137 0.903 0.00 0.00 -0.075 Cl ATOM 47 F LIG 1 -5.771 4.574 1.175 0.00 0.00 -0.218 F ENDBRANCH 42 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9