REMARK Name = BDB003213 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.922 0.842 -0.171 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.278 -0.457 0.343 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.240 -1.628 0.467 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -2.185 -2.142 1.764 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.944 -3.213 2.183 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -3.805 -3.773 1.248 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -3.907 -3.265 -0.053 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -4.570 -4.815 1.603 0.00 0.00 -0.205 F ATOM 9 N LIG 1 -1.312 -1.396 2.533 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -1.118 -1.538 3.514 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -3.126 -2.175 -0.451 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -0.762 -0.350 1.810 0.00 0.00 +0.230 C ATOM 13 O LIG 1 0.018 0.468 2.266 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.030 -0.638 -0.560 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.322 0.801 -1.011 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.817 1.687 -0.649 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.482 2.295 0.114 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.187 -1.601 -1.732 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.308 -2.910 -1.609 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.925 -3.267 -0.471 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.171 -3.838 -2.642 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.785 -5.437 -2.471 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -0.467 -3.472 -3.825 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.968 -2.178 -3.967 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.833 -1.251 -2.929 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.621 1.335 -0.359 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.751 0.587 -0.630 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.647 -0.320 -1.066 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.647 2.371 0.304 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.015 0.878 0.028 0.00 0.00 +0.073 C ATOM 31 C LIG 1 4.004 0.360 1.478 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.400 0.085 2.040 0.00 0.00 +0.033 C ATOM 33 C LIG 1 6.467 0.935 1.361 0.00 0.00 +0.115 C ATOM 34 C LIG 1 6.536 0.653 -0.142 0.00 0.00 +0.033 C ATOM 35 C LIG 1 5.184 0.288 -0.760 0.00 0.00 +0.025 C BRANCH 33 36 ATOM 36 O LIG 1 7.741 0.664 1.933 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 7.691 0.886 2.879 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.836 1.560 0.848 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -4.601 3.208 1.508 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.791 2.668 0.310 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -4.780 2.094 -0.719 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.033 3.845 -0.321 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6