REMARK Name = BDB026236 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.092 -0.936 0.107 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -2.559 0.353 -0.130 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.209 0.514 -0.456 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.356 -0.599 -0.557 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -0.905 -1.869 -0.327 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -0.137 -2.964 -0.441 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.248 -2.044 0.000 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.991 -0.505 2.094 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -6.165 -1.798 2.120 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.802 -2.770 1.190 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -7.149 -4.005 1.897 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.964 -3.037 -0.011 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -6.808 -3.654 -1.135 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -5.277 -1.755 -0.568 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -4.462 -1.046 0.448 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.667 -1.511 1.836 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 1.064 -0.430 -0.900 0.00 0.00 +0.023 A ATOM 18 C LIG 1 2.083 -0.901 -0.060 0.00 0.00 +0.167 A ATOM 19 F LIG 1 1.772 -1.506 1.098 0.00 0.00 -0.202 F ATOM 20 C LIG 1 3.430 -0.744 -0.386 0.00 0.00 +0.171 A ATOM 21 F LIG 1 4.353 -1.224 0.464 0.00 0.00 -0.202 F ATOM 22 C LIG 1 3.806 -0.106 -1.566 0.00 0.00 +0.075 A ATOM 23 C LIG 1 2.798 0.374 -2.417 0.00 0.00 +0.017 A ATOM 24 C LIG 1 1.446 0.216 -2.087 0.00 0.00 +0.012 A BRANCH 22 25 ATOM 25 C LIG 1 5.227 0.095 -1.970 0.00 0.00 +0.247 C ATOM 26 N LIG 1 6.201 -0.266 -1.062 0.00 0.00 -0.306 N ATOM 27 H LIG 1 5.898 -0.774 -0.239 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 5.468 0.565 -3.077 0.00 0.00 -0.270 OA BRANCH 26 29 ATOM 29 C LIG 1 7.654 -0.228 -1.306 0.00 0.00 +0.030 C ATOM 30 C LIG 1 7.999 -1.286 -2.381 0.00 0.00 +0.031 C ATOM 31 C LIG 1 8.113 1.145 -1.817 0.00 0.00 +0.031 C BRANCH 29 32 ATOM 32 C LIG 1 8.408 -0.647 0.000 0.00 0.00 +0.031 C BRANCH 32 33 ATOM 33 C LIG 1 8.444 0.267 1.269 0.00 0.00 -0.036 C ATOM 34 C LIG 1 8.960 -0.604 2.441 0.00 0.00 +0.010 C ATOM 35 C LIG 1 7.069 0.818 1.668 0.00 0.00 +0.010 C ATOM 36 C LIG 1 9.434 1.436 1.112 0.00 0.00 +0.010 C ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 22 25 ENDBRANCH 4 17 BRANCH 2 37 ATOM 37 N LIG 1 -3.480 1.416 -0.023 0.00 0.00 -0.280 N ATOM 38 H LIG 1 -4.417 1.078 0.200 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 -3.239 2.762 -0.136 0.00 0.00 +0.249 C ATOM 40 O LIG 1 -2.166 3.324 -0.303 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.446 3.604 0.021 0.00 0.00 +0.049 A ATOM 42 C LIG 1 -5.523 3.548 -0.881 0.00 0.00 +0.070 A ATOM 43 C LIG 1 -6.639 4.368 -0.637 0.00 0.00 +0.051 A ATOM 44 C LIG 1 -6.654 5.230 0.456 0.00 0.00 +0.124 A ATOM 45 F LIG 1 -7.726 6.005 0.667 0.00 0.00 -0.205 F ATOM 46 C LIG 1 -5.575 5.303 1.328 0.00 0.00 +0.039 A ATOM 47 C LIG 1 -4.464 4.491 1.109 0.00 0.00 +0.016 A BRANCH 42 48 ATOM 48 C LIG 1 -5.505 2.642 -2.083 0.00 0.00 +0.418 C ATOM 49 F LIG 1 -6.464 2.957 -2.999 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -4.331 2.661 -2.766 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -5.738 1.344 -1.747 0.00 0.00 -0.166 F ENDBRANCH 42 48 ENDBRANCH 39 41 ENDBRANCH 2 37 TORSDOF 9