REMARK Name = BDB027463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.276 -0.614 1.102 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.053 -0.984 0.839 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.231 -2.244 0.265 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.761 -3.115 -0.052 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.032 -2.748 0.216 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.319 -1.509 0.785 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.071 -3.736 -0.144 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.274 -3.855 0.576 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.234 -4.798 0.210 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.369 -4.881 0.918 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.022 -5.643 -0.870 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -5.950 -6.545 -1.216 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.844 -5.560 -1.596 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.877 -4.615 -1.232 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.103 -0.133 1.165 0.00 0.00 -0.327 N ATOM 16 C LIG 1 1.507 0.864 0.151 0.00 0.00 +0.130 C ATOM 17 C LIG 1 2.768 0.456 -0.678 0.00 0.00 +0.066 C ATOM 18 C LIG 1 3.883 0.030 0.302 0.00 0.00 +0.028 C ATOM 19 C LIG 1 3.420 -1.055 1.276 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.167 -0.638 2.038 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 2.471 -0.705 -1.560 0.00 0.00 -0.321 NA ATOM 22 H LIG 1 1.596 -0.538 -2.059 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.185 -0.738 -2.300 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 3.201 1.708 -1.507 0.00 0.00 +0.212 C ATOM 25 F LIG 1 3.421 2.752 -0.651 0.00 0.00 -0.241 F BRANCH 24 26 ATOM 26 C LIG 1 4.465 1.550 -2.358 0.00 0.00 +0.194 C BRANCH 26 27 ATOM 27 O LIG 1 4.340 0.505 -3.318 0.00 0.00 -0.392 OA ATOM 28 H LIG 1 5.151 0.520 -3.857 0.00 0.00 +0.210 HD ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 29 ATOM 29 C LIG 1 -1.622 0.710 1.746 0.00 0.00 +0.161 C BRANCH 29 34 ATOM 30 C LIG 1 -1.050 5.091 -0.236 0.00 0.00 +0.147 A ATOM 31 C LIG 1 -1.493 3.760 -0.163 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -2.216 2.971 -1.033 0.00 0.00 -0.231 NA ATOM 33 C LIG 1 -2.329 1.812 -0.418 0.00 0.00 +0.202 A ATOM 34 N LIG 1 -1.695 1.808 0.798 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -1.181 3.063 0.993 0.00 0.00 +0.166 A ATOM 36 N LIG 1 -0.511 3.525 2.062 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -0.146 4.810 1.882 0.00 0.00 +0.225 A ATOM 38 N LIG 1 -0.379 5.608 0.818 0.00 0.00 -0.219 NA BRANCH 30 39 ATOM 39 N LIG 1 -1.285 5.912 -1.332 0.00 0.00 -0.341 N ATOM 40 H LIG 1 -1.245 6.892 -1.084 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 -2.064 5.602 -1.903 0.00 0.00 +0.144 HD ENDBRANCH 30 39 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 9