REMARK Name = BDB037651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.948 -0.314 1.226 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.203 -0.136 0.428 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.198 0.975 0.371 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.002 0.838 -0.944 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -2.425 -0.618 -1.290 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.465 -1.637 -1.076 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -3.506 -0.846 -1.842 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -0.333 -1.301 -0.308 0.00 0.00 +0.135 A ATOM 9 N LIG 1 0.825 -2.036 -0.049 0.00 0.00 -0.218 N ATOM 10 N LIG 1 1.495 -1.520 1.016 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -1.914 0.946 1.713 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.922 2.114 2.503 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.554 2.135 3.748 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.187 0.992 4.215 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -3.796 1.013 5.408 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.202 -0.172 3.459 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.570 -0.197 2.213 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 1.441 -3.087 -0.783 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.242 -3.216 -2.162 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.873 -4.245 -2.865 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.717 -5.134 -2.200 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.950 -4.986 -0.833 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.323 -3.957 -0.126 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.043 1.844 -1.197 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.069 2.216 -2.136 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.246 1.853 -0.527 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.535 1.090 0.380 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.262 2.828 -1.013 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.618 2.530 -0.815 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.618 3.417 -1.245 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.237 4.607 -1.883 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -5.887 4.915 -2.068 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -4.899 4.031 -1.630 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -9.073 3.071 -1.047 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -9.898 4.152 -1.149 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.331 2.523 0.172 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.523 2.175 -1.966 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -1.915 -3.019 -1.298 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -2.189 -3.375 -2.756 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.550 0.622 2.226 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.701 1.817 2.373 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.947 0.780 1.908 0.00 0.00 -0.306 N ATOM 43 H LIG 1 3.408 -0.001 1.442 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.231 2.779 2.973 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 5.891 2.822 2.067 0.00 0.00 +0.019 C ATOM 46 C LIG 1 5.170 1.688 2.100 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.784 0.318 1.960 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 5.293 -0.422 0.789 0.00 0.00 -0.295 NA ATOM 49 C LIG 1 5.816 0.131 -0.487 0.00 0.00 +0.058 C ATOM 50 C LIG 1 5.371 -0.967 -1.519 0.00 0.00 +0.023 C ATOM 51 C LIG 1 6.384 -1.803 -0.680 0.00 0.00 +0.006 C ATOM 52 C LIG 1 7.237 -0.504 -0.684 0.00 0.00 +0.023 C ATOM 53 C LIG 1 5.786 -1.804 0.719 0.00 0.00 +0.088 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11