REMARK Name = BDB054049 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.191 -1.173 0.433 0.00 0.00 -0.241 N ATOM 2 C LIG 1 1.291 -2.265 0.394 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.057 -1.819 0.880 0.00 0.00 +0.071 A ATOM 4 C LIG 1 -1.052 -2.641 0.966 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -0.924 -3.970 0.530 0.00 0.00 +0.057 A ATOM 6 C LIG 1 0.320 -4.423 0.034 0.00 0.00 +0.014 A ATOM 7 N LIG 1 0.190 -0.472 1.233 0.00 0.00 -0.287 N ATOM 8 C LIG 1 1.431 -3.571 -0.043 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.513 -0.051 0.969 0.00 0.00 +0.336 A ATOM 10 O LIG 1 1.932 1.071 1.209 0.00 0.00 -0.246 OA ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 6.831 1.229 -0.857 0.00 0.00 +0.124 A ATOM 12 C LIG 1 6.851 -0.166 -0.788 0.00 0.00 +0.095 A ATOM 13 C LIG 1 5.654 -0.804 -0.472 0.00 0.00 +0.173 A ATOM 14 C LIG 1 4.453 -0.166 -0.207 0.00 0.00 +0.066 A ATOM 15 C LIG 1 3.534 -1.241 0.069 0.00 0.00 +0.192 A ATOM 16 N LIG 1 4.173 -2.417 -0.078 0.00 0.00 -0.059 NA ATOM 17 C LIG 1 4.451 1.241 -0.308 0.00 0.00 +0.019 A ATOM 18 O LIG 1 5.480 -2.141 -0.388 0.00 0.00 -0.352 OA ATOM 19 C LIG 1 5.642 1.922 -0.625 0.00 0.00 +0.046 A BRANCH 11 21 ATOM 20 C LIG 1 8.091 3.213 -1.239 0.00 0.00 +0.277 C ATOM 21 O LIG 1 8.038 1.793 -1.172 0.00 0.00 -0.495 OA ENDBRANCH 11 21 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 C LIG 1 -2.094 -4.922 0.623 0.00 0.00 +0.417 C ATOM 23 F LIG 1 -2.137 -5.816 -0.402 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -3.299 -4.287 0.618 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -2.065 -5.659 1.766 0.00 0.00 -0.166 F ENDBRANCH 5 22 BRANCH 7 26 ATOM 26 C LIG 1 -0.848 0.382 1.756 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -1.715 0.972 0.668 0.00 0.00 -0.024 A ATOM 28 C LIG 1 -3.043 0.553 0.502 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -3.839 1.099 -0.509 0.00 0.00 +0.140 A ATOM 30 C LIG 1 -3.302 2.037 -1.396 0.00 0.00 +0.083 A ATOM 31 CL LIG 1 -4.216 2.683 -2.709 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 -1.984 2.465 -1.235 0.00 0.00 +0.024 A ATOM 33 C LIG 1 -1.198 1.941 -0.205 0.00 0.00 +0.007 A BRANCH 29 34 ATOM 34 O LIG 1 -5.114 0.607 -0.622 0.00 0.00 -0.476 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.105 1.535 -0.157 0.00 0.00 +0.278 C ATOM 36 C LIG 1 -6.615 1.050 1.197 0.00 0.00 +0.064 C BRANCH 35 37 ATOM 37 C LIG 1 -7.265 1.575 -1.147 0.00 0.00 +0.346 C ATOM 38 O LIG 1 -7.446 0.862 -2.121 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 -8.162 2.545 -0.855 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 -8.824 2.464 -1.575 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 26 27 ENDBRANCH 7 26 TORSDOF 9