REMARK Name = BDB008054 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.003 -0.512 1.101 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.151 -0.517 -0.341 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.796 -0.216 -0.160 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -0.346 0.418 -1.378 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.435 0.474 -2.248 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.361 1.016 -3.538 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.129 1.516 -3.960 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.983 1.481 -3.129 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 0.013 2.184 -5.541 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.886 0.936 -1.841 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -2.502 -0.085 -1.598 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.430 -0.188 -1.989 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -3.078 -1.174 0.555 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.807 -1.615 1.662 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.310 -1.227 -0.029 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -5.986 -0.852 1.679 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -5.338 -1.860 0.748 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.162 0.505 1.328 0.00 0.00 +0.239 C ATOM 19 N LIG 1 0.735 1.760 1.742 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -0.223 1.825 2.062 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.345 0.234 1.126 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 1.629 2.872 2.100 0.00 0.00 +0.026 C ATOM 23 C LIG 1 2.501 2.503 3.310 0.00 0.00 +0.031 C ATOM 24 C LIG 1 0.751 4.080 2.479 0.00 0.00 +0.031 C ATOM 25 C LIG 1 2.515 3.283 0.912 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 0.489 -1.903 1.186 0.00 0.00 -0.284 N ATOM 27 C LIG 1 0.814 -2.359 2.451 0.00 0.00 +0.329 C ATOM 28 O LIG 1 0.761 -1.696 3.480 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 0.456 -2.840 0.067 0.00 0.00 +0.146 C BRANCH 29 30 ATOM 30 C LIG 1 1.427 -2.552 -1.046 0.00 0.00 +0.008 A ATOM 31 C LIG 1 1.011 -2.685 -2.380 0.00 0.00 +0.131 A ATOM 32 F LIG 1 -0.251 -3.049 -2.650 0.00 0.00 -0.205 F ATOM 33 C LIG 1 1.876 -2.451 -3.444 0.00 0.00 +0.080 A ATOM 34 C LIG 1 3.189 -2.093 -3.175 0.00 0.00 +0.161 A ATOM 35 F LIG 1 4.030 -1.866 -4.193 0.00 0.00 -0.202 F ATOM 36 C LIG 1 3.634 -1.980 -1.862 0.00 0.00 +0.159 A ATOM 37 F LIG 1 4.908 -1.650 -1.612 0.00 0.00 -0.202 F ATOM 38 C LIG 1 2.766 -2.214 -0.798 0.00 0.00 +0.049 A ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 9