REMARK Name = BDB037431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.122 -0.880 -2.099 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.223 -0.953 -1.678 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.433 -0.200 -2.096 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.544 -0.360 -1.037 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.628 -1.786 -0.440 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.423 -2.465 -0.161 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -3.723 -2.253 -0.104 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.250 -1.935 -0.712 0.00 0.00 +0.135 A ATOM 9 N LIG 1 1.081 -2.251 -0.458 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.879 -1.787 -1.463 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.815 -0.689 -3.487 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.983 0.269 -4.507 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.348 -0.114 -5.799 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.555 -1.456 -6.082 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.901 -1.826 -7.322 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.410 -2.422 -5.095 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.046 -2.041 -3.801 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 1.695 -2.777 0.713 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.077 -2.663 1.967 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.718 -3.149 3.109 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.979 -3.735 3.008 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.610 -3.825 1.769 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.977 -3.338 0.624 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -2.374 0.580 0.083 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -1.697 0.335 0.795 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.697 1.909 -0.085 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.225 2.351 -1.099 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.333 2.820 1.032 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -2.350 2.390 2.365 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -2.009 3.277 3.402 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -1.671 4.601 3.082 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -1.665 5.032 1.754 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -1.997 4.144 0.732 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -2.027 2.804 4.834 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -3.286 2.670 5.327 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -1.371 3.637 5.688 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.433 1.585 4.980 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -1.540 -3.836 0.349 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -1.877 -4.832 -0.755 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.742 0.073 -3.073 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 2.005 2.058 -1.675 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.575 0.982 -2.314 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.359 0.546 -1.846 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 0.891 2.505 -1.913 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.091 3.029 -0.873 0.00 0.00 +0.019 C ATOM 46 C LIG 1 2.848 2.608 -0.582 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 2.191 2.719 0.768 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 1.924 1.397 1.369 0.00 0.00 -0.298 NA ATOM 49 C LIG 1 3.156 0.802 1.936 0.00 0.00 +0.086 C ATOM 50 C LIG 1 2.779 1.347 3.318 0.00 0.00 +0.031 C ATOM 51 C LIG 1 1.376 1.552 2.735 0.00 0.00 +0.086 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11