REMARK Name = BDB041865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.370 -1.411 -1.227 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.973 -2.243 -0.171 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.256 -1.830 0.934 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.828 -3.020 1.548 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.278 -4.102 0.910 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -2.055 -0.388 1.235 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.978 0.399 -0.086 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -3.203 -3.604 0.039 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.010 -0.047 -1.162 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.366 0.757 -2.036 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.819 -0.260 2.113 0.00 0.00 -0.037 A ATOM 12 C LIG 1 0.479 -0.516 1.635 0.00 0.00 +0.009 A ATOM 13 C LIG 1 1.605 -0.402 2.468 0.00 0.00 -0.033 A ATOM 14 C LIG 1 1.423 -0.006 3.798 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.144 0.257 4.288 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.967 0.131 3.453 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 2.994 -0.653 1.923 0.00 0.00 +0.116 C BRANCH 17 18 ATOM 18 N LIG 1 3.066 -1.933 1.215 0.00 0.00 -0.309 NA ATOM 19 H LIG 1 2.788 -2.671 1.862 0.00 0.00 +0.123 HD BRANCH 18 20 ATOM 20 C LIG 1 4.403 -2.219 0.710 0.00 0.00 +0.109 C BRANCH 20 21 ATOM 21 C LIG 1 4.750 -1.354 -0.460 0.00 0.00 -0.007 C ATOM 22 C LIG 1 5.864 -0.606 -0.543 0.00 0.00 +0.064 C BRANCH 22 23 ATOM 23 C LIG 1 6.106 0.247 -1.738 0.00 0.00 +0.239 C ATOM 24 N LIG 1 7.373 0.764 -1.871 0.00 0.00 -0.298 N ATOM 25 C LIG 1 8.551 0.492 -1.060 0.00 0.00 +0.108 C ATOM 26 C LIG 1 9.712 1.057 -1.867 0.00 0.00 +0.020 C ATOM 27 C LIG 1 9.067 2.201 -2.638 0.00 0.00 +0.020 C ATOM 28 C LIG 1 7.696 1.641 -2.983 0.00 0.00 +0.108 C ATOM 29 O LIG 1 5.210 0.473 -2.547 0.00 0.00 -0.271 OA ENDBRANCH 22 23 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 30 ATOM 30 C LIG 1 -4.306 -4.424 -0.323 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -4.148 -5.817 -0.349 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -5.234 -6.638 -0.659 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -6.483 -6.077 -0.918 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.654 -4.694 -0.859 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.572 -3.866 -0.551 0.00 0.00 +0.028 A ENDBRANCH 8 30 BRANCH 7 36 ATOM 36 N LIG 1 -1.994 1.864 0.052 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -1.563 2.363 -0.717 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -3.022 2.521 0.691 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -3.921 1.956 1.301 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -3.025 4.005 0.567 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -4.252 4.679 0.632 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -4.306 6.078 0.520 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -3.107 6.792 0.367 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -1.882 6.124 0.317 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -1.838 4.733 0.419 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -5.629 6.799 0.606 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -5.995 7.056 1.891 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -5.621 8.005 -0.028 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -6.657 6.097 0.054 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 7 36 BRANCH 1 51 ATOM 50 C LIG 1 -2.706 -2.086 -3.512 0.00 0.00 +0.025 C ATOM 51 C LIG 1 -3.853 -1.879 -2.529 0.00 0.00 +0.112 C ENDBRANCH 1 51 TORSDOF 11