REMARK Name = BDB054528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.812 -0.329 -0.077 0.00 0.00 +0.173 A ATOM 2 C LIG 1 -0.308 0.006 0.659 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.069 0.811 -0.251 0.00 0.00 +0.097 A ATOM 4 N LIG 1 -0.415 0.982 -1.407 0.00 0.00 -0.082 NA ATOM 5 O LIG 1 0.747 0.251 -1.302 0.00 0.00 -0.354 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.416 1.459 -0.038 0.00 0.00 +0.091 C ATOM 7 C LIG 1 -3.611 0.684 -0.693 0.00 0.00 +0.102 C ATOM 8 C LIG 1 -4.791 1.669 -0.838 0.00 0.00 +0.055 C ATOM 9 C LIG 1 -4.433 2.838 -1.766 0.00 0.00 +0.084 C ATOM 10 N LIG 1 -3.030 3.257 -1.712 0.00 0.00 -0.315 NA ATOM 11 H LIG 1 -2.512 2.705 -2.409 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -2.421 2.965 -0.413 0.00 0.00 +0.094 C BRANCH 7 13 ATOM 13 C LIG 1 -3.958 -0.573 0.120 0.00 0.00 -0.013 A ATOM 14 C LIG 1 -3.296 -1.790 -0.152 0.00 0.00 +0.047 A ATOM 15 C LIG 1 -3.569 -2.937 0.589 0.00 0.00 +0.159 A ATOM 16 F LIG 1 -2.931 -4.078 0.296 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -4.497 -2.898 1.618 0.00 0.00 +0.158 A ATOM 18 F LIG 1 -4.768 -4.000 2.331 0.00 0.00 -0.202 F ATOM 19 C LIG 1 -5.157 -1.713 1.918 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -4.888 -0.556 1.177 0.00 0.00 +0.009 A ENDBRANCH 7 13 BRANCH 7 21 ATOM 21 O LIG 1 -3.312 0.269 -2.038 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 -3.982 -0.380 -2.312 0.00 0.00 +0.211 HD ENDBRANCH 7 21 ENDBRANCH 3 6 BRANCH 1 24 ATOM 23 C LIG 1 3.257 -0.543 0.434 0.00 0.00 -0.035 A ATOM 24 C LIG 1 2.000 -1.127 0.169 0.00 0.00 +0.024 A ATOM 25 C LIG 1 1.874 -2.526 0.165 0.00 0.00 +0.012 A ATOM 26 C LIG 1 2.970 -3.343 0.438 0.00 0.00 +0.001 A ATOM 27 C LIG 1 4.207 -2.771 0.713 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.350 -1.383 0.709 0.00 0.00 +0.004 A BRANCH 23 29 ATOM 29 C LIG 1 3.478 0.956 0.408 0.00 0.00 +0.054 C BRANCH 29 30 ATOM 30 C LIG 1 3.904 1.492 -0.964 0.00 0.00 +0.109 C BRANCH 30 33 ATOM 31 C LIG 1 7.199 0.200 -2.348 0.00 0.00 +0.109 C ATOM 32 C LIG 1 5.705 0.311 -2.196 0.00 0.00 +0.210 C ATOM 33 N LIG 1 5.305 1.230 -1.254 0.00 0.00 -0.315 N ATOM 34 H LIG 1 6.002 1.790 -0.782 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 4.938 -0.361 -2.876 0.00 0.00 -0.276 OA ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 C LIG 1 -0.639 -0.360 2.068 0.00 0.00 +0.147 C ATOM 37 C LIG 1 0.256 0.345 3.083 0.00 0.00 +0.043 C BRANCH 36 38 ATOM 38 O LIG 1 -0.582 -1.766 2.288 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 0.355 -2.028 2.278 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 2 36 TORSDOF 9