REMARK Name = BDB020456 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.743 0.489 0.773 0.00 0.00 +0.134 A ATOM 2 C LIG 1 5.623 1.313 -0.372 0.00 0.00 +0.080 A ATOM 3 C LIG 1 4.351 1.692 -0.848 0.00 0.00 +0.046 A ATOM 4 C LIG 1 3.209 1.270 -0.164 0.00 0.00 +0.090 A ATOM 5 N LIG 1 1.889 1.533 -0.423 0.00 0.00 -0.232 NA ATOM 6 C LIG 1 1.205 0.913 0.517 0.00 0.00 +0.116 A ATOM 7 C LIG 1 -0.285 0.882 0.677 0.00 0.00 +0.082 C ATOM 8 C LIG 1 -0.996 0.390 -0.593 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -2.378 -0.046 -0.061 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.131 -0.930 -1.040 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -4.324 -0.303 -1.416 0.00 0.00 +0.040 A ATOM 12 C LIG 1 -5.210 -0.858 -2.318 0.00 0.00 +0.043 A ATOM 13 C LIG 1 -4.874 -2.096 -2.861 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -3.674 -2.739 -2.513 0.00 0.00 +0.020 A ATOM 15 CL LIG 1 -5.944 -2.848 -3.984 0.00 0.00 -0.083 Cl ATOM 16 N LIG 1 -4.460 0.912 -0.765 0.00 0.00 -0.283 N ATOM 17 H LIG 1 -5.233 1.553 -0.855 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -2.787 -2.151 -1.601 0.00 0.00 +0.009 A ATOM 19 N LIG 1 -2.134 -0.539 1.320 0.00 0.00 -0.281 NA ATOM 20 C LIG 1 -3.375 1.171 0.066 0.00 0.00 +0.243 C ATOM 21 O LIG 1 -3.256 2.171 0.762 0.00 0.00 -0.273 OA ATOM 22 C LIG 1 -0.789 -0.114 1.756 0.00 0.00 +0.071 C ATOM 23 C LIG 1 0.225 -1.248 2.027 0.00 0.00 +0.041 C ATOM 24 C LIG 1 1.590 -0.666 2.388 0.00 0.00 +0.125 C ATOM 25 N LIG 1 2.053 0.220 1.344 0.00 0.00 -0.327 N ATOM 26 C LIG 1 3.346 0.463 0.960 0.00 0.00 +0.072 A ATOM 27 C LIG 1 4.591 0.051 1.454 0.00 0.00 +0.074 A ENDROOT BRANCH 8 28 ATOM 28 C LIG 1 -0.987 1.317 -1.800 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.821 0.760 -3.080 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -0.708 -0.572 -3.200 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.769 1.558 -4.221 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -0.565 0.848 -5.776 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.877 2.940 -4.107 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -1.047 3.514 -2.846 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -1.107 2.711 -1.703 0.00 0.00 +0.007 A ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 6.777 1.873 -1.145 0.00 0.00 +0.245 C ATOM 37 O LIG 1 6.620 2.439 -2.222 0.00 0.00 -0.270 OA ATOM 38 N LIG 1 8.032 1.759 -0.619 0.00 0.00 -0.325 N ATOM 39 H LIG 1 8.807 2.089 -1.173 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 8.207 1.162 0.177 0.00 0.00 +0.145 HD ENDBRANCH 2 36 BRANCH 1 42 ATOM 41 C LIG 1 7.162 -0.569 2.400 0.00 0.00 +0.277 C ATOM 42 O LIG 1 7.012 0.121 1.163 0.00 0.00 -0.494 OA ENDBRANCH 1 42 BRANCH 19 43 ATOM 43 C LIG 1 -2.617 -1.841 1.750 0.00 0.00 +0.089 C BRANCH 43 44 ATOM 44 C LIG 1 -4.110 -1.870 1.932 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -4.761 -1.363 3.200 0.00 0.00 +0.005 C ATOM 46 C LIG 1 -4.692 -2.846 2.932 0.00 0.00 +0.005 C ENDBRANCH 43 44 ENDBRANCH 19 43 TORSDOF 5