REMARK Name = BDB037329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.133 -2.567 -1.261 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.720 -1.545 -0.803 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.532 -0.814 0.361 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.535 0.193 0.335 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -2.205 0.161 -0.830 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.519 -1.216 1.342 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.706 -1.892 0.627 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.900 -1.052 -1.362 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.291 -2.853 -0.508 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.078 -3.742 -0.855 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.884 -0.039 2.234 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.784 -0.189 3.631 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.129 0.856 4.492 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.585 2.057 3.965 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.917 3.058 4.791 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.703 2.233 2.593 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.357 1.190 1.731 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.865 -1.658 -2.206 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.126 -3.028 -2.121 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.105 -3.604 -2.933 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.840 -2.809 -3.812 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.613 -1.435 -3.869 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.637 -0.854 -3.058 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.678 -0.979 0.007 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.425 -0.538 -0.866 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.898 -0.727 0.593 0.00 0.00 +0.245 C ATOM 27 O LIG 1 4.228 -1.173 1.685 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.815 0.180 -0.148 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.714 0.961 0.592 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.600 1.839 -0.053 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.584 1.907 -1.455 0.00 0.00 +0.012 A ATOM 32 C LIG 1 5.702 1.119 -2.196 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.821 0.253 -1.546 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.583 2.659 0.746 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.119 3.002 1.979 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.910 3.834 0.136 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.759 2.005 0.951 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.165 -4.692 -2.579 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.072 -3.186 -2.592 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.908 1.224 1.363 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -3.299 1.577 1.178 0.00 0.00 -0.308 N ATOM 42 H LIG 1 -3.713 1.292 0.296 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -3.941 2.437 2.028 0.00 0.00 +0.233 C ATOM 44 O LIG 1 -3.432 2.912 3.035 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 -5.339 2.786 1.640 0.00 0.00 +0.133 C ATOM 46 C LIG 1 -5.597 3.390 0.265 0.00 0.00 +0.033 C ATOM 47 C LIG 1 -5.688 4.260 1.481 0.00 0.00 +0.033 C BRANCH 45 48 ATOM 48 C LIG 1 -6.351 1.929 2.204 0.00 0.00 +0.079 C ATOM 49 N LIG 1 -7.186 1.245 2.631 0.00 0.00 -0.195 NA ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10