REMARK Name = BDB047888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.717 -4.132 -0.312 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.465 -3.264 -0.476 0.00 0.00 +0.147 A ATOM 3 C LIG 1 -0.953 -2.121 0.133 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -2.101 -1.793 -0.659 0.00 0.00 +0.127 A ATOM 5 N LIG 1 -2.329 -2.728 -1.592 0.00 0.00 -0.077 NA ATOM 6 O LIG 1 -1.299 -3.631 -1.483 0.00 0.00 -0.359 OA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.992 -0.648 -0.539 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -2.635 0.624 -1.007 0.00 0.00 +0.051 A ATOM 9 CL LIG 1 -1.125 0.931 -1.799 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.515 1.703 -0.852 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -4.760 1.528 -0.229 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -5.122 0.249 0.214 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -4.247 -0.829 0.060 0.00 0.00 +0.012 A BRANCH 11 14 ATOM 14 C LIG 1 -5.701 2.695 -0.054 0.00 0.00 +0.155 C BRANCH 14 15 ATOM 15 C LIG 1 -6.798 2.781 -1.097 0.00 0.00 +0.309 C ATOM 16 O LIG 1 -7.007 1.978 -1.991 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 -7.576 3.882 -0.932 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -7.315 4.451 -0.184 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 3 19 ATOM 19 C LIG 1 -0.433 -1.373 1.266 0.00 0.00 +0.250 C ATOM 20 N LIG 1 0.462 -2.040 2.080 0.00 0.00 -0.308 N ATOM 21 H LIG 1 0.692 -3.002 1.895 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -0.799 -0.228 1.512 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 1.220 -1.342 3.107 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 C LIG 1 2.587 -0.876 2.592 0.00 0.00 +0.247 C BRANCH 24 25 ATOM 25 O LIG 1 2.388 0.099 1.569 0.00 0.00 -0.490 OA BRANCH 25 26 ATOM 26 C LIG 1 3.479 0.481 0.843 0.00 0.00 +0.121 A ATOM 27 C LIG 1 4.809 0.216 1.163 0.00 0.00 +0.046 A ATOM 28 C LIG 1 5.835 0.674 0.329 0.00 0.00 +0.016 A ATOM 29 C LIG 1 5.545 1.401 -0.837 0.00 0.00 +0.055 A ATOM 30 C LIG 1 4.205 1.676 -1.141 0.00 0.00 +0.016 A ATOM 31 C LIG 1 3.183 1.219 -0.305 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 6.657 1.911 -1.719 0.00 0.00 +0.417 C ATOM 33 F LIG 1 7.737 1.080 -1.746 0.00 0.00 -0.166 F ATOM 34 F LIG 1 7.128 3.122 -1.311 0.00 0.00 -0.166 F ATOM 35 F LIG 1 6.283 2.072 -3.019 0.00 0.00 -0.166 F ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 19 TORSDOF 10