REMARK Name = BDB037639 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.031 -2.433 -0.441 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.827 -1.367 -0.140 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.410 -0.054 -0.007 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.575 0.725 0.242 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.653 -0.077 0.232 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.029 0.333 -0.159 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.853 -0.874 0.361 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.186 -1.333 0.058 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.418 -2.179 -0.355 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.268 -2.977 -0.769 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.636 2.189 0.470 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.868 2.839 0.517 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.918 4.312 0.558 0.00 0.00 +0.180 C ATOM 14 C LIG 1 -4.395 4.668 0.856 0.00 0.00 +0.043 C ATOM 15 C LIG 1 -5.184 3.403 0.650 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -5.152 2.601 -0.623 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.191 2.286 0.487 0.00 0.00 +0.081 C ATOM 18 O LIG 1 -0.605 2.849 0.610 0.00 0.00 -0.268 OA BRANCH 13 19 ATOM 19 C LIG 1 -2.498 4.912 -0.729 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -2.199 5.394 -1.744 0.00 0.00 -0.195 NA ENDBRANCH 13 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.159 -2.413 0.164 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.965 -2.370 1.477 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.314 -3.062 1.321 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -5.205 -4.119 0.374 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.037 -3.639 -0.961 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.094 -2.443 -1.046 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.301 -0.719 0.229 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.739 -1.229 -0.528 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.020 0.112 1.051 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.502 0.797 1.925 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.488 0.179 0.816 0.00 0.00 +0.037 A ATOM 32 C LIG 1 6.163 1.353 1.180 0.00 0.00 +0.025 A ATOM 33 C LIG 1 7.548 1.476 0.980 0.00 0.00 +0.056 A ATOM 34 C LIG 1 8.251 0.393 0.430 0.00 0.00 +0.012 A ATOM 35 C LIG 1 7.585 -0.782 0.080 0.00 0.00 +0.001 A ATOM 36 C LIG 1 6.207 -0.893 0.274 0.00 0.00 +0.013 A BRANCH 33 37 ATOM 37 C LIG 1 8.270 2.736 1.391 0.00 0.00 +0.417 C ATOM 38 F LIG 1 9.418 2.946 0.689 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.633 2.721 2.703 0.00 0.00 -0.166 F ATOM 40 F LIG 1 7.521 3.861 1.219 0.00 0.00 -0.166 F ENDBRANCH 33 37 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.387 0.673 -1.602 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.117 2.046 -2.169 0.00 0.00 +0.004 C ATOM 43 C LIG 1 2.530 1.610 -1.911 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 -0.289 -4.838 0.047 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.359 -3.727 -0.990 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 8