REMARK Name = BDB030544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.379 0.699 -0.598 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.502 1.108 0.407 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.776 0.903 1.708 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.323 1.754 0.043 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.038 2.011 -1.246 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 0.943 1.606 -2.145 0.00 0.00 +0.225 A ATOM 7 N LIG 1 2.093 0.964 -1.891 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 -0.543 2.211 1.060 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.626 1.473 1.769 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -1.868 2.660 0.641 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 -2.829 1.481 0.402 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -3.200 0.737 1.694 0.00 0.00 +0.133 C ATOM 13 C LIG 1 -4.136 -0.457 1.374 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -5.031 -0.248 0.223 0.00 0.00 -0.287 NA ATOM 15 C LIG 1 -5.365 1.170 0.066 0.00 0.00 +0.086 C ATOM 16 C LIG 1 -4.109 1.971 -0.305 0.00 0.00 +0.023 C BRANCH 14 17 ATOM 17 C LIG 1 -6.214 -1.169 0.172 0.00 0.00 +0.093 C ATOM 18 C LIG 1 -5.804 -2.637 0.429 0.00 0.00 +0.037 C ATOM 19 C LIG 1 -7.333 -0.790 1.161 0.00 0.00 +0.037 C BRANCH 17 20 ATOM 20 C LIG 1 -6.779 -1.138 -1.283 0.00 0.00 +0.230 C ATOM 21 O LIG 1 -7.966 -1.027 -1.572 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -5.832 -1.278 -2.265 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -4.890 -0.993 -2.017 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -6.144 -1.112 -3.212 0.00 0.00 +0.145 HD ENDBRANCH 17 20 ENDBRANCH 14 17 BRANCH 12 25 ATOM 25 O LIG 1 -2.024 0.267 2.360 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -2.311 -0.200 3.165 0.00 0.00 +0.210 HD ENDBRANCH 12 25 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 3.583 0.024 -0.298 0.00 0.00 -0.309 N BRANCH 27 29 ATOM 28 C LIG 1 2.704 -2.320 -0.246 0.00 0.00 +0.024 C ATOM 29 C LIG 1 3.423 -1.204 0.503 0.00 0.00 +0.103 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 4.526 -0.024 -1.427 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 5.936 -0.345 -0.969 0.00 0.00 -0.030 A ATOM 32 C LIG 1 6.613 -1.466 -1.468 0.00 0.00 +0.006 A ATOM 33 C LIG 1 7.916 -1.750 -1.050 0.00 0.00 +0.013 A ATOM 34 C LIG 1 8.570 -0.915 -0.131 0.00 0.00 +0.055 A ATOM 35 C LIG 1 7.889 0.203 0.371 0.00 0.00 +0.013 A ATOM 36 C LIG 1 6.588 0.487 -0.048 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 9.967 -1.239 0.336 0.00 0.00 +0.417 C ATOM 38 F LIG 1 10.731 -1.821 -0.631 0.00 0.00 -0.166 F ATOM 39 F LIG 1 9.974 -2.106 1.387 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.666 -0.144 0.750 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 11