REMARK Name = BDB022930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.126 -2.389 -0.233 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -0.783 -1.154 -1.074 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -0.740 0.063 -0.243 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.861 0.816 0.112 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -1.805 1.637 1.030 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 0.427 0.219 0.641 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.712 -0.402 0.145 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.740 -1.149 -1.016 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.970 -1.658 -1.362 0.00 0.00 +0.120 A ATOM 10 N LIG 1 4.082 -1.484 -0.626 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.961 -0.768 0.498 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.814 -0.214 0.907 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 0.526 -1.329 -1.865 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.141 0.652 -0.718 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.376 1.216 0.038 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -5.443 1.708 -0.963 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -4.968 2.761 -1.876 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -5.426 4.087 -1.462 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -3.514 2.759 -2.076 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -2.949 1.340 -2.084 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.917 0.189 1.030 0.00 0.00 -0.040 A ATOM 22 C LIG 1 -4.616 0.328 2.395 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -5.079 -0.605 3.321 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -4.771 -0.437 4.615 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -5.841 -1.693 2.907 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -6.414 -2.852 4.044 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -6.142 -1.852 1.556 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -5.679 -0.918 0.622 0.00 0.00 +0.005 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 29 ATOM 29 N LIG 1 5.052 -0.545 1.327 0.00 0.00 -0.310 N ATOM 30 H LIG 1 4.768 0.241 1.903 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 6.343 -0.403 0.658 0.00 0.00 +0.077 C ATOM 32 C LIG 1 7.032 -1.760 0.515 0.00 0.00 +0.050 C ATOM 33 C LIG 1 8.382 -1.595 -0.177 0.00 0.00 +0.161 C ATOM 34 O LIG 1 8.959 -0.300 0.012 0.00 0.00 -0.380 OA ATOM 35 C LIG 1 8.718 0.215 1.315 0.00 0.00 +0.161 C ATOM 36 C LIG 1 7.238 0.535 1.488 0.00 0.00 +0.050 C ENDBRANCH 29 31 ENDBRANCH 11 29 TORSDOF 4