REMARK Name = BDB030539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.033 1.000 -0.714 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.030 0.854 0.250 0.00 0.00 +0.203 A ATOM 3 F LIG 1 0.689 0.398 1.468 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.333 1.231 -0.071 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.598 1.712 -1.308 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.578 1.806 -2.175 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.305 1.473 -1.941 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.278 0.572 -0.401 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.498 0.869 0.546 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.298 0.909 -1.394 0.00 0.00 +0.112 C BRANCH 10 14 ATOM 11 N LIG 1 -5.824 -0.825 0.441 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 -4.994 0.102 1.209 0.00 0.00 +0.085 C ATOM 13 C LIG 1 -4.247 1.058 0.266 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.700 0.360 -1.015 0.00 0.00 +0.012 C ATOM 15 C LIG 1 -3.638 -1.165 -0.773 0.00 0.00 +0.026 C ATOM 16 C LIG 1 -4.994 -1.753 -0.358 0.00 0.00 +0.085 C BRANCH 11 17 ATOM 17 C LIG 1 -6.744 -1.572 1.337 0.00 0.00 +0.180 C BRANCH 17 21 ATOM 18 N LIG 1 -8.319 -1.609 -0.532 0.00 0.00 -0.328 N ATOM 19 H LIG 1 -7.715 -0.893 -0.921 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -8.925 -2.117 -1.161 0.00 0.00 +0.145 HD ATOM 21 C LIG 1 -7.826 -2.304 0.538 0.00 0.00 +0.225 C ATOM 22 O LIG 1 -8.274 -3.403 0.848 0.00 0.00 -0.275 OA ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 14 23 ATOM 23 C LIG 1 -4.667 0.685 -2.191 0.00 0.00 +0.164 C BRANCH 23 24 ATOM 24 O LIG 1 -4.395 -0.089 -3.353 0.00 0.00 -0.394 OA ATOM 25 H LIG 1 -3.624 0.292 -3.806 0.00 0.00 +0.209 HD ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 26 ATOM 26 N LIG 1 3.411 1.102 0.835 0.00 0.00 -0.304 N BRANCH 26 27 ATOM 27 C LIG 1 3.222 0.664 2.227 0.00 0.00 +0.075 C ATOM 28 C LIG 1 4.281 -0.097 2.982 0.00 0.00 +0.024 C ATOM 29 C LIG 1 3.027 -0.794 2.558 0.00 0.00 +0.024 C ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 4.607 1.914 0.547 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 5.793 1.075 0.099 0.00 0.00 +0.059 A ATOM 32 N LIG 1 6.964 1.245 0.771 0.00 0.00 -0.258 NA ATOM 33 C LIG 1 8.032 0.512 0.377 0.00 0.00 +0.123 A ATOM 34 C LIG 1 8.006 -0.397 -0.668 0.00 0.00 +0.073 A ATOM 35 C LIG 1 6.803 -0.545 -1.361 0.00 0.00 +0.016 A ATOM 36 C LIG 1 5.687 0.195 -0.976 0.00 0.00 +0.025 A BRANCH 34 37 ATOM 37 C LIG 1 9.246 -1.145 -1.042 0.00 0.00 +0.419 C ATOM 38 F LIG 1 10.061 -0.423 -1.859 0.00 0.00 -0.166 F ATOM 39 F LIG 1 10.007 -1.488 0.035 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.994 -2.310 -1.703 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 4 26 TORSDOF 12