REMARK Name = BDB004646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.892 3.464 1.135 0.00 0.00 +0.066 A ATOM 2 C LIG 1 2.079 2.806 1.523 0.00 0.00 +0.088 A ATOM 3 C LIG 1 2.064 1.400 1.541 0.00 0.00 +0.044 A ATOM 4 C LIG 1 3.264 0.756 1.913 0.00 0.00 +0.130 A ATOM 5 N LIG 1 4.354 1.445 2.282 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 4.267 2.772 2.242 0.00 0.00 +0.223 A ATOM 7 C LIG 1 0.877 0.702 1.205 0.00 0.00 +0.059 A ATOM 8 C LIG 1 -0.286 1.364 0.828 0.00 0.00 +0.122 A ATOM 9 N LIG 1 3.196 3.482 1.871 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.273 2.747 0.789 0.00 0.00 +0.060 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 1.860 5.715 1.359 0.00 0.00 -0.325 N ATOM 12 H LIG 1 1.779 6.721 1.333 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 2.731 5.285 1.657 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 0.770 4.954 1.060 0.00 0.00 +0.244 C ATOM 15 O LIG 1 -0.283 5.495 0.737 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 N LIG 1 3.310 -0.652 1.948 0.00 0.00 -0.324 N ATOM 17 H LIG 1 2.958 -1.017 1.067 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 4.582 -1.279 2.292 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 5.367 -1.617 1.044 0.00 0.00 -0.030 A ATOM 20 C LIG 1 6.321 -0.725 0.538 0.00 0.00 +0.006 A ATOM 21 C LIG 1 7.028 -1.026 -0.628 0.00 0.00 +0.013 A ATOM 22 C LIG 1 6.797 -2.228 -1.312 0.00 0.00 +0.055 A ATOM 23 C LIG 1 5.830 -3.114 -0.815 0.00 0.00 +0.013 A ATOM 24 C LIG 1 5.122 -2.812 0.351 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 7.544 -2.544 -2.584 0.00 0.00 +0.417 C ATOM 26 F LIG 1 6.890 -2.100 -3.693 0.00 0.00 -0.166 F ATOM 27 F LIG 1 8.785 -1.983 -2.632 0.00 0.00 -0.166 F ATOM 28 F LIG 1 7.735 -3.880 -2.774 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 4 16 BRANCH 8 29 ATOM 29 O LIG 1 -1.342 0.553 0.529 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.570 1.187 0.161 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -3.598 0.090 -0.108 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -4.948 0.692 -0.511 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 -6.034 -0.253 -0.800 0.00 0.00 -0.302 NA ATOM 34 C LIG 1 -6.433 -1.046 0.369 0.00 0.00 +0.084 C ATOM 35 C LIG 1 -7.695 -1.857 0.067 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -7.506 -2.741 -1.161 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -7.003 -1.917 -2.341 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -5.763 -1.104 -1.964 0.00 0.00 +0.084 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 8 29 TORSDOF 10