REMARK Name = BDB030581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.356 -0.691 -0.879 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.975 -0.472 -0.538 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.347 -0.446 0.754 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.901 -0.292 -1.563 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.507 -0.305 -2.854 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.202 -0.504 -3.086 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.750 -0.703 -2.163 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.308 -0.826 0.160 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.909 -1.448 0.861 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.644 -1.261 -0.268 0.00 0.00 +0.114 C BRANCH 10 14 ATOM 11 N LIG 1 5.654 0.982 -0.059 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.667 -0.376 -0.633 0.00 0.00 +0.116 C ATOM 13 C LIG 1 5.111 -1.432 0.343 0.00 0.00 +0.138 C ATOM 14 C LIG 1 3.692 -1.071 0.871 0.00 0.00 +0.038 C ATOM 15 C LIG 1 3.730 0.396 1.370 0.00 0.00 +0.028 C ATOM 16 C LIG 1 4.283 1.367 0.323 0.00 0.00 +0.086 C BRANCH 13 17 ATOM 17 O LIG 1 5.125 -2.708 -0.300 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.653 -3.325 0.301 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 6.205 1.941 -1.057 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 7.105 3.155 0.865 0.00 0.00 -0.328 N ATOM 21 H LIG 1 7.250 4.008 1.384 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 6.903 2.297 1.366 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 6.584 3.269 -0.395 0.00 0.00 +0.225 C ATOM 24 O LIG 1 6.494 4.358 -0.951 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 BRANCH 14 25 ATOM 25 C LIG 1 3.359 -1.988 2.069 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 O LIG 1 3.389 -3.362 1.686 0.00 0.00 -0.394 OA ATOM 27 H LIG 1 3.161 -3.881 2.479 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 14 25 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 28 ATOM 28 N LIG 1 -3.273 -0.048 -1.256 0.00 0.00 -0.305 N BRANCH 28 29 ATOM 29 C LIG 1 -4.080 0.562 -2.343 0.00 0.00 +0.075 C ATOM 30 C LIG 1 -3.888 2.009 -2.718 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.153 1.575 -2.045 0.00 0.00 +0.024 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -3.891 -1.230 -0.625 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 -5.035 -0.836 0.287 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -4.800 -0.026 1.408 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -5.848 0.335 2.257 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -7.152 -0.115 2.008 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -7.387 -0.922 0.885 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -6.338 -1.283 0.035 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -8.296 0.286 2.906 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -9.069 1.264 2.359 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -9.141 -0.749 3.175 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.896 0.760 4.119 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 4 28 TORSDOF 13