REMARK Name = BDB030954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.946 0.039 0.640 0.00 0.00 +0.042 A ATOM 2 C LIG 1 -3.161 -0.952 -0.377 0.00 0.00 +0.001 A ATOM 3 C LIG 1 -2.023 -1.254 -1.182 0.00 0.00 +0.052 A ATOM 4 C LIG 1 -0.795 -0.590 -1.062 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.102 -1.117 -2.044 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -0.563 -2.128 -2.696 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -0.654 0.410 -0.089 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -1.826 -2.197 -2.174 0.00 0.00 -0.360 N ATOM 9 H LIG 1 -2.509 -2.883 -2.456 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -1.722 0.703 0.756 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 1.487 -0.761 -2.304 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.925 -0.288 -3.519 0.00 0.00 +0.099 A ATOM 13 C LIG 1 3.270 -0.003 -3.566 0.00 0.00 +0.129 A ATOM 14 N LIG 1 4.109 -0.151 -2.523 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 3.588 -0.613 -1.382 0.00 0.00 +0.216 A ATOM 16 N LIG 1 2.298 -0.916 -1.233 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 1.057 -0.086 -4.704 0.00 0.00 +0.421 C ATOM 18 F LIG 1 0.671 -1.253 -5.290 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -0.083 0.609 -4.444 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.679 0.618 -5.697 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 4.377 -0.795 -0.265 0.00 0.00 -0.309 N ATOM 22 H LIG 1 3.758 -0.901 0.530 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 5.503 0.122 -0.075 0.00 0.00 +0.087 C ATOM 24 C LIG 1 6.430 -0.460 1.018 0.00 0.00 +0.103 C ATOM 25 N LIG 1 5.815 -0.559 2.353 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 5.309 -1.443 2.420 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 4.902 0.542 2.666 0.00 0.00 +0.081 C ATOM 28 C LIG 1 5.157 1.797 1.838 0.00 0.00 +0.017 C ATOM 29 C LIG 1 5.022 1.528 0.336 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 -4.058 1.234 2.555 0.00 0.00 +0.405 C ATOM 31 N LIG 1 -3.997 0.315 1.547 0.00 0.00 -0.251 N ATOM 32 H LIG 1 -4.830 -0.248 1.504 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 -3.224 2.061 2.884 0.00 0.00 -0.226 OA BRANCH 30 34 ATOM 34 O LIG 1 -5.265 1.086 3.169 0.00 0.00 -0.450 OA BRANCH 34 36 ATOM 35 C LIG 1 -6.109 3.277 3.765 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -5.523 1.972 4.269 0.00 0.00 +0.230 C ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 1 31 BRANCH 2 37 ATOM 37 C LIG 1 -4.511 -1.632 -0.606 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -4.982 -2.213 -1.915 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -4.627 -3.127 -0.772 0.00 0.00 +0.009 C ENDBRANCH 2 37 TORSDOF 8