REMARK Name = BDB021059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.753 -6.272 -1.348 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.652 -4.853 -1.101 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.600 -4.276 -1.925 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.880 -4.408 -0.057 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -2.824 -3.030 0.078 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -1.864 -2.522 1.064 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.703 -1.047 0.987 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.715 -0.228 0.545 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.281 1.072 0.585 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -1.038 1.109 1.028 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.964 -0.800 0.093 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.673 -0.187 1.301 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -3.671 -2.089 -0.668 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -2.290 -5.175 0.699 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.635 -0.549 1.812 0.00 0.00 +0.046 A ATOM 16 C LIG 1 1.829 -0.135 1.156 0.00 0.00 +0.012 A ATOM 17 C LIG 1 3.079 -0.516 1.692 0.00 0.00 -0.014 A ATOM 18 C LIG 1 4.260 -0.124 1.046 0.00 0.00 +0.032 A ATOM 19 C LIG 1 4.195 0.631 -0.123 0.00 0.00 +0.045 A ATOM 20 N LIG 1 3.017 1.006 -0.662 0.00 0.00 -0.259 NA ATOM 21 C LIG 1 3.132 -1.286 2.865 0.00 0.00 +0.011 A ATOM 22 C LIG 1 1.961 -1.681 3.508 0.00 0.00 +0.039 A ATOM 23 C LIG 1 1.881 0.629 -0.020 0.00 0.00 +0.120 A ATOM 24 C LIG 1 0.730 -1.312 2.982 0.00 0.00 +0.133 A ATOM 25 F LIG 1 -0.375 -1.708 3.634 0.00 0.00 -0.205 F BRANCH 19 26 ATOM 26 C LIG 1 5.441 1.079 -0.858 0.00 0.00 +0.042 C ATOM 27 C LIG 1 6.344 1.967 0.002 0.00 0.00 +0.038 C ATOM 28 C LIG 1 7.537 2.464 -0.812 0.00 0.00 +0.160 C ATOM 29 O LIG 1 7.920 1.579 -1.867 0.00 0.00 -0.380 OA ATOM 30 C LIG 1 7.724 0.209 -1.543 0.00 0.00 +0.160 C ATOM 31 C LIG 1 6.234 -0.102 -1.443 0.00 0.00 +0.038 C ENDBRANCH 19 26 ENDBRANCH 12 15 BRANCH 9 32 ATOM 32 C LIG 1 -3.046 2.302 0.176 0.00 0.00 +0.056 C ATOM 33 C LIG 1 -4.375 2.477 0.933 0.00 0.00 +0.017 C ATOM 34 C LIG 1 -5.406 3.305 0.162 0.00 0.00 +0.076 C ATOM 35 C LIG 1 -4.747 4.347 -0.721 0.00 0.00 +0.249 C ATOM 36 F LIG 1 -4.025 5.189 0.062 0.00 0.00 -0.206 F ATOM 37 F LIG 1 -5.694 5.103 -1.327 0.00 0.00 -0.206 F ATOM 38 C LIG 1 -3.835 3.736 -1.777 0.00 0.00 +0.076 C ATOM 39 C LIG 1 -3.202 2.409 -1.345 0.00 0.00 +0.017 C ENDBRANCH 9 32 TORSDOF 3