REMARK Name = BDB040066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.328 0.810 -0.387 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -5.718 -0.224 0.502 0.00 0.00 +0.018 A ATOM 3 C LIG 1 -4.780 -1.098 1.091 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -3.440 -0.905 0.771 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -2.231 -1.655 1.227 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.131 -0.973 0.557 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -1.597 0.081 -0.236 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.006 0.875 -0.944 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -3.058 0.114 -0.091 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.965 0.979 -0.676 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.223 -1.376 0.723 0.00 0.00 +0.037 A ATOM 12 C LIG 1 1.279 -0.706 0.084 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.637 -1.083 0.220 0.00 0.00 -0.032 A ATOM 14 C LIG 1 2.899 -2.179 1.060 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.875 -2.863 1.710 0.00 0.00 +0.002 A ATOM 16 C LIG 1 0.548 -2.465 1.540 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 3.823 -0.278 -0.532 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.542 0.172 -1.997 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.828 -0.350 -2.430 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.907 -1.146 -1.224 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 4.396 0.777 0.428 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.065 0.100 1.416 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 5.265 1.845 -0.148 0.00 0.00 +0.168 A ATOM 24 N LIG 1 6.625 1.952 -0.005 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.516 1.100 0.736 0.00 0.00 +0.151 C ATOM 26 C LIG 1 6.990 3.082 -0.670 0.00 0.00 +0.224 A ATOM 27 N LIG 1 5.926 3.661 -1.170 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 4.840 2.894 -0.830 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 -5.201 -2.196 2.030 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.632 -2.064 3.260 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -4.830 -3.426 1.582 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -6.543 -2.257 2.239 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 34 ATOM 33 C LIG 1 -7.513 1.034 -1.672 0.00 0.00 +0.029 C ATOM 34 C LIG 1 -6.342 1.758 -1.005 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 N LIG 1 -6.844 2.697 -0.004 0.00 0.00 -0.324 NA ATOM 36 H LIG 1 -6.055 3.183 0.421 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -7.306 2.190 0.748 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 7