REMARK Name = BDB027476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.609 -0.262 -1.039 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.465 -1.054 -0.606 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.143 -2.329 -0.133 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.108 -2.841 -0.050 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.138 -2.062 -0.455 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.917 -0.777 -0.948 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.482 -2.666 -0.329 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.740 -3.631 0.665 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.001 -4.210 0.795 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -5.210 -5.122 1.754 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.031 -3.847 -0.059 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.243 -4.405 0.065 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.812 -2.905 -1.055 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.547 -2.321 -1.189 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.784 -0.567 -0.695 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.507 -0.569 0.605 0.00 0.00 +0.130 C ATOM 17 C LIG 1 4.031 -0.221 0.443 0.00 0.00 +0.072 C ATOM 18 C LIG 1 4.244 0.499 -0.914 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.746 -0.310 -2.120 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.516 -1.167 -1.813 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 4.861 -1.452 0.429 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 5.810 -1.250 0.108 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 4.487 -2.145 -0.217 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 4.490 0.728 1.588 0.00 0.00 +0.290 C ATOM 25 F LIG 1 3.769 1.891 1.481 0.00 0.00 -0.234 F BRANCH 24 26 ATOM 26 C LIG 1 4.343 0.176 3.002 0.00 0.00 +0.422 C ATOM 27 F LIG 1 3.071 -0.167 3.299 0.00 0.00 -0.168 F ATOM 28 F LIG 1 4.733 1.103 3.912 0.00 0.00 -0.168 F ATOM 29 F LIG 1 5.118 -0.912 3.213 0.00 0.00 -0.168 F ENDBRANCH 24 26 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 30 ATOM 30 C LIG 1 -0.406 1.133 -1.577 0.00 0.00 +0.161 C BRANCH 30 35 ATOM 31 C LIG 1 -2.629 4.457 1.154 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -1.559 3.669 0.698 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -0.227 3.610 1.055 0.00 0.00 -0.231 NA ATOM 34 C LIG 1 0.289 2.683 0.275 0.00 0.00 +0.202 A ATOM 35 N LIG 1 -0.649 2.139 -0.563 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -1.837 2.775 -0.323 0.00 0.00 +0.166 A ATOM 37 N LIG 1 -3.017 2.582 -0.939 0.00 0.00 -0.216 NA ATOM 38 C LIG 1 -3.960 3.401 -0.426 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -3.835 4.316 0.560 0.00 0.00 -0.219 NA BRANCH 31 40 ATOM 40 N LIG 1 -2.503 5.395 2.171 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -1.545 5.685 2.336 0.00 0.00 +0.144 HD ATOM 42 H LIG 1 -3.215 6.110 2.126 0.00 0.00 +0.144 HD ENDBRANCH 31 40 ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 8