REMARK Name = BDB008539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.964 -1.880 0.827 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.628 -1.486 0.891 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.376 -2.438 0.864 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.609 -1.869 0.904 0.00 0.00 -0.206 NA ATOM 5 C LIG 1 1.417 -0.560 0.956 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.168 -3.760 0.806 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.131 -4.063 0.787 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.054 -0.289 1.017 0.00 0.00 -0.314 N ATOM 9 N LIG 1 -2.191 -3.211 0.796 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.515 0.420 0.955 0.00 0.00 +0.107 A ATOM 11 N LIG 1 2.193 1.700 0.664 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 3.202 2.598 0.630 0.00 0.00 +0.112 A ATOM 13 C LIG 1 4.528 2.281 0.872 0.00 0.00 +0.026 A ATOM 14 C LIG 1 4.861 0.957 1.169 0.00 0.00 -0.011 A ATOM 15 C LIG 1 3.825 0.014 1.201 0.00 0.00 +0.038 A BRANCH 14 16 ATOM 16 C LIG 1 6.289 0.518 1.421 0.00 0.00 +0.175 C BRANCH 16 17 ATOM 17 C LIG 1 6.926 -0.176 0.232 0.00 0.00 -0.015 A ATOM 18 C LIG 1 7.296 0.546 -0.915 0.00 0.00 +0.006 A ATOM 19 C LIG 1 7.879 -0.100 -2.006 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.096 -1.476 -1.966 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.729 -2.206 -0.838 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.147 -1.562 0.255 0.00 0.00 +0.006 A ENDBRANCH 16 17 BRANCH 16 23 ATOM 23 O LIG 1 7.094 1.631 1.817 0.00 0.00 -0.383 OA ATOM 24 H LIG 1 8.017 1.380 1.638 0.00 0.00 +0.211 HD ENDBRANCH 16 23 ENDBRANCH 14 16 ENDBRANCH 5 10 BRANCH 1 25 ATOM 25 N LIG 1 -3.030 -0.992 0.804 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -2.794 -0.108 0.366 0.00 0.00 +0.148 HD BRANCH 25 28 ATOM 27 C LIG 1 -4.415 -1.565 -1.133 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -4.352 -1.482 0.393 0.00 0.00 +0.072 C BRANCH 28 29 ATOM 29 C LIG 1 -5.420 -0.551 0.986 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -6.921 -0.777 0.645 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -7.109 0.746 0.811 0.00 0.00 +0.001 C ATOM 32 C LIG 1 -5.614 0.900 0.460 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 7 33 ATOM 33 C LIG 1 -1.514 -5.519 0.749 0.00 0.00 +0.375 C ATOM 34 O LIG 1 -0.754 -6.470 0.716 0.00 0.00 -0.242 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.873 -5.650 0.755 0.00 0.00 -0.475 OA ATOM 36 H LIG 1 -3.282 -4.754 0.792 0.00 0.00 +0.296 HD ENDBRANCH 33 35 ENDBRANCH 7 33 BRANCH 8 37 ATOM 37 C LIG 1 -0.556 0.999 1.332 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 C LIG 1 -1.136 1.727 0.138 0.00 0.00 -0.028 A ATOM 39 C LIG 1 -2.195 2.625 0.350 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -2.769 3.325 -0.714 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -2.291 3.153 -2.019 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -1.214 2.282 -2.231 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -0.639 1.583 -1.165 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 -2.891 3.912 -3.177 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -3.125 3.119 -4.259 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -2.083 4.916 -3.615 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.086 4.496 -2.880 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 8 37 TORSDOF 12