REMARK Name = BDB010077 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.464 -2.036 0.705 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -1.678 -0.896 0.791 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.468 -1.252 1.353 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.601 -2.607 1.602 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.338 -3.365 2.186 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.423 -2.661 2.530 0.00 0.00 +0.242 A ATOM 7 N LIG 1 1.639 -1.339 2.332 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 0.703 -0.593 1.715 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.814 -3.074 1.197 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -7.207 -3.333 1.539 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -6.172 -2.714 0.646 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.834 -2.645 1.057 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.848 -2.097 0.223 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.211 -1.656 -1.054 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.540 -1.733 -1.477 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -6.515 -2.259 -0.631 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 2.522 -3.440 3.204 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.517 -4.627 3.487 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.611 -2.689 3.501 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.220 -3.326 3.928 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 0.922 0.758 1.482 0.00 0.00 -0.324 N ATOM 22 H LIG 1 0.518 1.079 0.612 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 2.264 1.304 1.729 0.00 0.00 +0.072 C ATOM 24 C LIG 1 2.107 2.814 1.946 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.246 0.929 0.583 0.00 0.00 +0.009 C ATOM 26 C LIG 1 4.669 1.444 0.843 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.674 0.867 -0.159 0.00 0.00 +0.000 C ATOM 28 C LIG 1 5.073 0.595 -1.539 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.902 1.519 -1.839 0.00 0.00 +0.000 C ATOM 30 C LIG 1 2.768 1.351 -0.824 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 -2.119 0.464 0.509 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -1.530 1.066 -0.751 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -1.524 2.466 -0.875 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.986 3.085 -2.006 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.445 2.320 -3.047 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.477 0.923 -2.941 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.012 0.304 -1.808 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.129 2.982 -4.276 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.779 3.077 -5.285 0.00 0.00 -0.166 F ATOM 40 F LIG 1 1.195 2.308 -4.792 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.569 4.250 -4.045 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9