REMARK Name = BDB053843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.753 -3.361 2.138 0.00 0.00 -0.275 OA ATOM 2 C LIG 1 -1.214 -2.662 1.277 0.00 0.00 +0.223 C ATOM 3 N LIG 1 0.158 -2.350 1.298 0.00 0.00 -0.294 N ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -2.071 -2.002 0.183 0.00 0.00 +0.125 C ATOM 5 C LIG 1 -2.534 -0.558 0.582 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -4.027 -0.568 0.965 0.00 0.00 +0.055 C ATOM 7 C LIG 1 -4.922 -1.155 -0.128 0.00 0.00 +0.084 C ATOM 8 N LIG 1 -4.305 -2.248 -0.885 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -5.029 -2.914 -1.161 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.278 -2.928 -0.099 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 -2.297 0.533 -0.483 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -2.038 1.863 -0.086 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -1.820 2.864 -1.029 0.00 0.00 +0.159 A ATOM 14 F LIG 1 -1.533 4.106 -0.613 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -1.884 2.578 -2.383 0.00 0.00 +0.158 A ATOM 16 F LIG 1 -1.668 3.542 -3.289 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -2.168 1.289 -2.809 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -2.372 0.275 -1.865 0.00 0.00 +0.009 A ENDBRANCH 5 11 BRANCH 5 19 ATOM 19 O LIG 1 -1.841 -0.115 1.766 0.00 0.00 -0.383 OA ATOM 20 H LIG 1 -0.887 -0.193 1.588 0.00 0.00 +0.211 HD ENDBRANCH 5 19 ENDBRANCH 2 4 BRANCH 3 21 ATOM 21 C LIG 1 0.989 -2.556 2.480 0.00 0.00 +0.077 C ATOM 22 C LIG 1 0.475 -2.526 3.893 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.968 -3.818 3.296 0.00 0.00 +0.024 C ENDBRANCH 3 21 BRANCH 3 24 ATOM 24 C LIG 1 0.920 -2.238 0.042 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 C LIG 1 1.173 -0.810 -0.331 0.00 0.00 -0.002 A ATOM 26 C LIG 1 1.260 -0.306 -1.672 0.00 0.00 +0.040 A ATOM 27 C LIG 1 1.542 1.063 -1.603 0.00 0.00 +0.052 A ATOM 28 C LIG 1 1.683 1.848 -2.762 0.00 0.00 +0.026 A ATOM 29 C LIG 1 1.539 1.230 -4.009 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.263 -0.129 -4.104 0.00 0.00 +0.039 A ATOM 31 N LIG 1 1.628 1.386 -0.265 0.00 0.00 -0.342 N ATOM 32 C LIG 1 1.124 -0.894 -2.946 0.00 0.00 +0.133 A ATOM 33 F LIG 1 0.853 -2.202 -3.064 0.00 0.00 -0.205 F ATOM 34 C LIG 1 1.428 0.264 0.503 0.00 0.00 +0.092 A BRANCH 31 35 ATOM 35 C LIG 1 1.855 2.719 0.286 0.00 0.00 +0.158 C BRANCH 35 36 ATOM 36 C LIG 1 3.259 2.875 0.794 0.00 0.00 -0.010 A ATOM 37 C LIG 1 3.523 2.918 2.159 0.00 0.00 +0.116 A ATOM 38 N LIG 1 4.759 3.051 2.691 0.00 0.00 -0.263 NA ATOM 39 C LIG 1 5.788 3.143 1.823 0.00 0.00 +0.111 A ATOM 40 C LIG 1 5.637 3.110 0.447 0.00 0.00 +0.020 A ATOM 41 C LIG 1 4.353 2.974 -0.073 0.00 0.00 +0.008 A ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 8