REMARK Name = BDB030919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.191 -2.282 0.581 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.072 -3.632 0.542 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.242 -3.963 -0.102 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.069 -3.068 -0.674 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.713 -1.783 -0.615 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.608 -1.357 0.002 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.542 0.905 0.248 0.00 0.00 +0.057 A ATOM 8 C LIG 1 4.343 0.325 1.519 0.00 0.00 +0.086 A ATOM 9 CL LIG 1 5.419 0.635 2.837 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 3.242 -0.522 1.714 0.00 0.00 +0.067 A ATOM 11 C LIG 1 2.336 -0.814 0.694 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.359 -1.709 1.233 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.669 -1.896 2.566 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.542 -0.226 -0.570 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.817 -1.197 2.836 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.283 -1.156 3.733 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.640 0.625 -0.778 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.062 2.426 -1.039 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.656 1.754 0.075 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.253 1.895 0.881 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.541 2.441 -2.143 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 7.735 3.873 -1.807 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.193 3.115 -0.724 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.798 -4.680 1.127 0.00 0.00 +0.421 C ATOM 25 F LIG 1 0.713 -4.743 2.486 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.474 -5.935 0.695 0.00 0.00 -0.166 F ATOM 27 F LIG 1 2.118 -4.536 0.833 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.564 -0.887 -1.240 0.00 0.00 -0.309 N ATOM 29 H LIG 1 -3.469 -1.353 -1.286 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -2.647 0.450 -0.645 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -3.467 0.428 0.670 0.00 0.00 +0.103 C ATOM 32 N LIG 1 -4.869 0.042 0.430 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -5.364 0.030 1.321 0.00 0.00 +0.123 HD ATOM 34 C LIG 1 -5.511 0.964 -0.529 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -6.232 2.176 0.011 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -7.018 1.021 -0.538 0.00 0.00 +0.024 C ATOM 37 C LIG 1 -4.801 1.081 -1.863 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -3.316 1.397 -1.660 0.00 0.00 +0.025 C ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 6