REMARK Name = BDB041849 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.939 0.127 0.601 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -1.879 -0.291 1.749 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -2.551 0.918 2.444 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -2.734 0.897 3.666 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.078 1.944 1.625 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.582 2.014 0.311 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.930 2.860 -0.745 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.943 2.878 -1.686 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.167 1.839 -1.379 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.530 1.254 -0.158 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 2.792 -0.066 1.416 0.00 0.00 -0.030 A ATOM 12 C LIG 1 1.500 -0.367 0.958 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.440 0.553 1.087 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.704 1.783 1.710 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.990 2.097 2.155 0.00 0.00 +0.001 A ATOM 16 C LIG 1 3.028 1.181 2.002 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.918 -1.054 1.248 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.792 -0.058 0.011 0.00 0.00 +0.241 C ATOM 19 N LIG 1 4.642 -0.804 0.022 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.138 -0.936 -0.842 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 6.350 0.376 1.012 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.437 1.542 -1.655 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.305 0.238 -1.354 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.542 -0.890 -2.324 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.820 -1.602 -2.370 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 8.991 -0.725 -2.596 0.00 0.00 +0.117 C ATOM 27 C LIG 1 9.782 -1.642 -1.624 0.00 0.00 +0.142 C ATOM 28 C LIG 1 8.377 -1.977 -1.052 0.00 0.00 +0.117 C BRANCH 27 29 ATOM 29 O LIG 1 10.719 -0.992 -0.740 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 10.915 -1.655 -0.056 0.00 0.00 +0.210 HD ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -4.149 3.535 -1.023 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.146 4.635 -1.893 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.338 5.298 -2.188 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.539 4.853 -1.637 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.553 3.736 -0.803 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.362 3.071 -0.503 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.956 -1.199 1.320 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.891 -0.822 1.234 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.687 -2.495 0.944 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -1.550 -2.947 0.874 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.856 -3.337 0.569 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -3.659 -4.374 -0.352 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.726 -5.202 -0.739 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -5.991 -4.985 -0.170 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -6.186 -3.963 0.760 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -5.122 -3.141 1.133 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -4.497 -6.325 -1.720 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -5.646 -6.779 -2.294 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -3.684 -5.966 -2.752 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -3.914 -7.409 -1.141 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -3.688 3.089 2.318 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -5.021 2.772 2.984 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12