REMARK Name = BDB008804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.770 -2.177 -0.649 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.852 -1.294 -0.096 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.119 -1.040 -1.046 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.283 -1.788 -2.141 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.391 -1.862 -3.296 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.521 -1.154 -3.264 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.006 -0.391 -2.245 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.295 -0.291 -1.105 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.450 -2.445 -1.899 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.522 -1.608 -1.626 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.255 -2.458 -0.411 0.00 0.00 -0.040 A ATOM 12 C LIG 1 -2.943 -2.740 0.029 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -2.755 -3.621 1.104 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -3.851 -4.174 1.755 0.00 0.00 +0.124 A ATOM 15 F LIG 1 -3.653 -5.000 2.790 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -5.145 -3.886 1.347 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -5.347 -3.039 0.259 0.00 0.00 +0.007 A ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 2.389 -1.163 -4.495 0.00 0.00 +0.375 C ATOM 19 O LIG 1 2.169 -1.760 -5.534 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 3.494 -0.386 -4.304 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 3.464 -0.004 -3.396 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 1.723 0.508 -0.060 0.00 0.00 -0.324 N ATOM 23 H LIG 1 0.945 1.018 0.347 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 2.928 1.343 -0.119 0.00 0.00 +0.072 C ATOM 25 C LIG 1 2.805 2.443 -1.173 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 4.224 0.537 -0.294 0.00 0.00 +0.009 C ATOM 27 C LIG 1 5.536 1.240 0.156 0.00 0.00 +0.005 C ATOM 28 C LIG 1 5.401 0.520 1.510 0.00 0.00 +0.001 C ATOM 29 C LIG 1 4.530 -0.529 0.797 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 -0.868 -0.794 1.275 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.248 0.665 1.403 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.702 1.413 2.459 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.032 2.760 2.631 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -1.936 3.387 1.764 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -2.494 2.640 0.718 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.164 1.292 0.547 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.276 4.848 1.935 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.506 5.174 1.451 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.271 5.245 3.238 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.391 5.659 1.293 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9