REMARK Name = BDB037333 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.337 -2.015 1.386 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.803 -1.816 0.586 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.926 -0.819 -0.362 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.299 -0.771 -0.690 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -2.982 -1.702 -0.012 0.00 0.00 -0.169 NA ATOM 6 C LIG 1 0.198 0.068 -0.749 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.147 0.218 0.450 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.023 -2.495 0.543 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.395 -1.092 1.244 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.480 -1.239 1.823 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.794 -0.525 -2.022 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.424 -1.783 -2.072 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.969 -2.262 -3.266 0.00 0.00 +0.038 A ATOM 14 C LIG 1 1.896 -1.489 -4.416 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.423 -1.951 -5.557 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.290 -0.241 -4.396 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.743 0.239 -3.205 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.357 -3.841 0.841 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -1.421 -4.864 0.664 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -1.773 -6.188 0.934 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.066 -6.495 1.357 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.015 -5.483 1.493 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -3.668 -4.158 1.222 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.441 0.825 0.124 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.248 0.392 0.563 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.531 2.119 -0.331 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.546 2.814 -0.555 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.902 2.668 -0.518 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.075 4.058 -0.466 0.00 0.00 +0.025 A ATOM 30 C LIG 1 5.346 4.630 -0.645 0.00 0.00 +0.056 A ATOM 31 C LIG 1 6.442 3.784 -0.874 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.271 2.401 -0.943 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.003 1.842 -0.770 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 5.522 6.126 -0.561 0.00 0.00 +0.417 C ATOM 35 F LIG 1 4.533 6.813 -1.195 0.00 0.00 -0.166 F ATOM 36 F LIG 1 6.689 6.564 -1.111 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.525 6.572 0.725 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 1.490 -4.034 2.334 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.437 -2.946 2.513 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -3.015 0.185 -1.593 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -3.417 1.438 -0.869 0.00 0.00 -0.016 C ATOM 42 C LIG 1 -4.693 1.777 -0.623 0.00 0.00 +0.063 C BRANCH 42 43 ATOM 43 C LIG 1 -5.024 3.047 0.064 0.00 0.00 +0.239 C ATOM 44 N LIG 1 -4.592 3.201 1.370 0.00 0.00 -0.304 N ATOM 45 C LIG 1 -4.017 2.145 2.193 0.00 0.00 +0.132 C ATOM 46 C LIG 1 -4.752 4.495 2.009 0.00 0.00 +0.132 C ATOM 47 O LIG 1 -5.673 3.887 -0.554 0.00 0.00 -0.271 OA ENDBRANCH 42 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 9