REMARK Name = BDB026566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.365 -2.142 -0.297 0.00 0.00 +0.076 C ATOM 2 C LIG 1 -0.077 -0.843 0.497 0.00 0.00 +0.037 C ATOM 3 C LIG 1 -1.076 -0.565 1.649 0.00 0.00 +0.055 C ATOM 4 C LIG 1 -1.030 0.936 1.966 0.00 0.00 +0.024 C ATOM 5 N LIG 1 -2.397 -1.124 1.304 0.00 0.00 -0.295 NA ATOM 6 C LIG 1 -2.340 -2.596 1.253 0.00 0.00 +0.086 C ATOM 7 C LIG 1 -1.030 -3.143 0.670 0.00 0.00 +0.034 C ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.311 -1.949 -1.481 0.00 0.00 +0.311 C ATOM 9 O LIG 1 -1.843 -2.857 -2.107 0.00 0.00 -0.250 OA BRANCH 8 10 ATOM 10 O LIG 1 -1.504 -0.682 -1.879 0.00 0.00 -0.480 OA ATOM 11 H LIG 1 -2.114 -0.752 -2.639 0.00 0.00 +0.295 HD ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 12 ATOM 12 C LIG 1 0.934 -2.774 -0.858 0.00 0.00 +0.073 C BRANCH 12 19 ATOM 13 C LIG 1 3.142 -0.106 -2.129 0.00 0.00 +0.160 A ATOM 14 C LIG 1 3.050 -0.255 -3.518 0.00 0.00 +0.166 A ATOM 15 F LIG 1 3.748 0.565 -4.323 0.00 0.00 -0.202 F ATOM 16 C LIG 1 2.251 -1.252 -4.077 0.00 0.00 -0.010 A ATOM 17 C LIG 1 2.177 -1.428 -5.561 0.00 0.00 +0.047 C ATOM 18 C LIG 1 1.562 -2.099 -3.211 0.00 0.00 +0.029 A ATOM 19 C LIG 1 1.688 -1.906 -1.837 0.00 0.00 +0.045 A ATOM 20 N LIG 1 2.468 -0.937 -1.305 0.00 0.00 -0.234 NA BRANCH 13 21 ATOM 21 N LIG 1 3.922 0.963 -1.629 0.00 0.00 -0.281 N ATOM 22 H LIG 1 4.682 1.169 -2.265 0.00 0.00 +0.155 HD BRANCH 21 28 ATOM 23 C LIG 1 5.395 3.614 2.273 0.00 0.00 +0.065 C ATOM 24 C LIG 1 4.706 2.732 1.308 0.00 0.00 +0.035 A ATOM 25 N LIG 1 3.540 2.086 1.603 0.00 0.00 -0.280 N ATOM 26 H LIG 1 3.009 2.111 2.467 0.00 0.00 +0.189 HD ATOM 27 N LIG 1 3.066 1.344 0.598 0.00 0.00 -0.158 NA ATOM 28 C LIG 1 3.954 1.490 -0.387 0.00 0.00 +0.146 A ATOM 29 C LIG 1 4.997 2.366 0.013 0.00 0.00 +0.068 A ENDBRANCH 21 28 ENDBRANCH 13 21 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 5 30 ATOM 30 C LIG 1 -3.509 -0.702 2.176 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 -4.163 0.596 1.758 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -4.693 1.450 2.732 0.00 0.00 +0.146 A ATOM 33 F LIG 1 -4.580 1.115 4.028 0.00 0.00 -0.204 F ATOM 34 C LIG 1 -5.334 2.637 2.375 0.00 0.00 +0.076 A ATOM 35 CL LIG 1 -5.973 3.687 3.582 0.00 0.00 -0.081 Cl ATOM 36 C LIG 1 -5.467 2.982 1.030 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -4.962 2.133 0.046 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.322 0.944 0.407 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8