REMARK Name = BDB050121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.404 -5.712 -1.424 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -2.892 -4.406 -2.001 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.403 -3.474 -1.109 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.025 -2.262 -1.667 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -4.038 -1.072 -0.665 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.692 -1.492 0.607 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.715 -0.695 1.242 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -3.867 -2.564 1.206 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -2.467 -2.021 1.598 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.872 -1.045 0.599 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.631 -0.570 -0.414 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -3.782 -3.798 0.269 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -2.822 -4.208 -3.213 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.447 -0.709 0.788 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.479 -0.957 -0.234 0.00 0.00 +0.012 A ATOM 16 C LIG 1 1.834 -0.649 -0.067 0.00 0.00 +0.046 A ATOM 17 C LIG 1 2.284 -0.095 1.130 0.00 0.00 +0.121 A ATOM 18 C LIG 1 1.367 0.138 2.158 0.00 0.00 +0.046 A ATOM 19 C LIG 1 0.013 -0.170 1.993 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 O LIG 1 3.573 0.256 1.420 0.00 0.00 -0.489 OA BRANCH 20 21 ATOM 21 C LIG 1 4.539 0.076 0.384 0.00 0.00 +0.270 C BRANCH 21 22 ATOM 22 C LIG 1 5.899 0.541 0.898 0.00 0.00 +0.270 C BRANCH 22 23 ATOM 23 O LIG 1 6.863 0.344 -0.135 0.00 0.00 -0.487 OA BRANCH 23 24 ATOM 24 C LIG 1 8.162 0.694 0.121 0.00 0.00 +0.137 A ATOM 25 C LIG 1 9.095 0.468 -0.908 0.00 0.00 +0.060 A ATOM 26 BR LIG 1 8.573 -0.295 -2.570 0.00 0.00 -0.047 Br ATOM 27 C LIG 1 10.445 0.797 -0.741 0.00 0.00 +0.022 A ATOM 28 C LIG 1 10.876 1.357 0.459 0.00 0.00 +0.039 A ATOM 29 C LIG 1 9.955 1.578 1.476 0.00 0.00 +0.127 A ATOM 30 F LIG 1 10.369 2.116 2.631 0.00 0.00 -0.205 F ATOM 31 C LIG 1 8.609 1.253 1.321 0.00 0.00 +0.085 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 32 ATOM 32 C LIG 1 -2.129 0.411 -1.419 0.00 0.00 +0.245 C ATOM 33 N LIG 1 -1.961 1.736 -1.023 0.00 0.00 -0.290 N ATOM 34 O LIG 1 -1.905 0.017 -2.563 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.355 2.652 -1.970 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -0.376 3.731 -1.581 0.00 0.00 +0.024 C ATOM 37 C LIG 1 0.110 2.517 -2.309 0.00 0.00 +0.024 C ENDBRANCH 33 35 BRANCH 33 38 ATOM 38 C LIG 1 -2.485 2.297 0.231 0.00 0.00 +0.145 C BRANCH 38 39 ATOM 39 C LIG 1 -3.999 2.411 0.279 0.00 0.00 -0.010 A ATOM 40 C LIG 1 -4.748 2.095 1.433 0.00 0.00 +0.064 A ATOM 41 CL LIG 1 -3.947 1.518 2.864 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -6.150 2.231 1.426 0.00 0.00 +0.060 A ATOM 43 CL LIG 1 -7.130 1.833 2.797 0.00 0.00 -0.082 Cl ATOM 44 C LIG 1 -6.809 2.699 0.287 0.00 0.00 +0.021 A ATOM 45 C LIG 1 -6.079 3.040 -0.846 0.00 0.00 +0.002 A ATOM 46 C LIG 1 -4.689 2.907 -0.845 0.00 0.00 +0.007 A ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 11 32 TORSDOF 10