REMARK Name = BDB022512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.476 -0.964 -0.163 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.793 0.116 0.441 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.444 -0.087 1.058 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.042 -1.361 1.086 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.355 -2.424 0.477 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.887 -2.231 -0.136 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -3.591 -3.292 -2.664 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -3.929 -1.796 -2.748 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.260 -1.585 -2.124 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -6.106 -0.742 -2.974 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -5.184 -1.031 -0.745 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -6.345 -1.591 0.083 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.849 -1.330 -0.017 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -2.733 -0.718 -0.762 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -2.763 -0.908 -2.227 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.353 -1.570 1.732 0.00 0.00 +0.018 A ATOM 17 C LIG 1 2.586 -2.630 2.621 0.00 0.00 +0.131 A ATOM 18 F LIG 1 1.603 -3.494 2.920 0.00 0.00 -0.205 F ATOM 19 C LIG 1 3.825 -2.822 3.231 0.00 0.00 +0.039 A ATOM 20 C LIG 1 4.876 -1.948 2.963 0.00 0.00 +0.008 A ATOM 21 C LIG 1 4.689 -0.878 2.080 0.00 0.00 -0.033 A ATOM 22 C LIG 1 3.431 -0.701 1.475 0.00 0.00 +0.016 A BRANCH 21 23 ATOM 23 C LIG 1 5.819 0.087 1.782 0.00 0.00 +0.119 C BRANCH 23 24 ATOM 24 N LIG 1 6.219 0.089 0.367 0.00 0.00 -0.294 NA ATOM 25 C LIG 1 7.169 1.183 0.070 0.00 0.00 +0.113 C ATOM 26 C LIG 1 8.635 0.725 0.024 0.00 0.00 +0.175 C ATOM 27 O LIG 1 8.881 -0.289 -0.959 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 7.720 -1.080 -1.253 0.00 0.00 +0.175 C ATOM 29 C LIG 1 6.782 -1.217 -0.046 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 30 ATOM 30 N LIG 1 -1.448 1.364 0.365 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.341 1.282 -0.119 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.005 2.586 0.799 0.00 0.00 +0.250 C ATOM 33 O LIG 1 0.065 2.849 1.333 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.964 3.686 0.488 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.299 3.803 1.066 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.073 4.853 0.724 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -3.583 5.880 -0.228 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -4.285 6.827 -0.556 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.309 5.691 -0.702 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -1.964 6.402 -1.337 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -1.510 4.631 -0.352 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.760 2.775 2.051 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -2.853 2.537 3.027 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.024 1.593 1.438 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.911 3.141 2.675 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7