REMARK Name = BDB040326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.019 -1.406 0.076 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -1.842 -0.489 0.740 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.230 -0.679 0.912 0.00 0.00 -0.037 A ATOM 4 C LIG 1 -3.766 -1.861 0.369 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -2.981 -2.842 -0.254 0.00 0.00 +0.029 A ATOM 6 C LIG 1 -1.615 -2.578 -0.416 0.00 0.00 +0.046 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.820 0.171 -0.333 0.00 0.00 -0.032 A ATOM 8 C LIG 1 4.940 -1.094 -0.960 0.00 0.00 +0.017 A ATOM 9 C LIG 1 3.827 -1.938 -1.147 0.00 0.00 +0.061 A ATOM 10 C LIG 1 2.595 -1.478 -0.693 0.00 0.00 -0.006 A ATOM 11 C LIG 1 1.251 -2.129 -0.749 0.00 0.00 +0.150 C ATOM 12 N LIG 1 0.374 -1.164 -0.100 0.00 0.00 -0.263 N ATOM 13 C LIG 1 1.078 -0.019 0.288 0.00 0.00 +0.251 C ATOM 14 O LIG 1 0.709 1.012 0.822 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 2.482 -0.236 -0.080 0.00 0.00 +0.043 A ATOM 16 C LIG 1 3.564 0.603 0.113 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 3.955 -3.277 -1.823 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.455 -4.290 -1.063 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.237 -3.623 -2.119 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.270 -3.325 -2.997 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 6.035 1.055 -0.159 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.517 1.636 -1.411 0.00 0.00 -0.312 NA ATOM 23 H LIG 1 6.626 0.909 -2.114 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 5.653 2.698 -1.922 0.00 0.00 +0.081 C BRANCH 24 26 ATOM 25 C LIG 1 7.573 3.975 -3.016 0.00 0.00 +0.005 C ATOM 26 C LIG 1 6.224 3.297 -3.211 0.00 0.00 +0.012 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 3 27 ATOM 27 C LIG 1 -4.151 0.448 1.660 0.00 0.00 +0.003 C ATOM 28 C LIG 1 -5.339 -0.097 2.546 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -4.360 -0.134 3.734 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -3.564 0.982 3.033 0.00 0.00 +0.012 C BRANCH 27 31 ATOM 31 C LIG 1 -4.545 1.485 0.588 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -5.126 2.757 1.097 0.00 0.00 +0.134 A ATOM 33 N LIG 1 -4.438 3.937 1.232 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -3.053 4.186 0.930 0.00 0.00 +0.151 C ATOM 35 C LIG 1 -5.329 4.843 1.716 0.00 0.00 +0.224 A ATOM 36 N LIG 1 -6.499 4.269 1.869 0.00 0.00 -0.138 NA ATOM 37 N LIG 1 -6.374 2.958 1.472 0.00 0.00 -0.135 NA ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 3 27 BRANCH 5 38 ATOM 38 N LIG 1 -3.622 -3.963 -0.790 0.00 0.00 -0.344 N ATOM 39 H LIG 1 -4.534 -4.121 -0.366 0.00 0.00 +0.146 HD BRANCH 38 40 ATOM 40 C LIG 1 -2.909 -5.211 -1.043 0.00 0.00 +0.098 C ATOM 41 C LIG 1 -2.550 -5.920 0.254 0.00 0.00 +0.024 C ENDBRANCH 38 40 ENDBRANCH 5 38 TORSDOF 11