REMARK Name = BDB005955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.662 1.747 0.546 0.00 0.00 +0.162 A ATOM 2 C LIG 1 3.108 1.158 -0.599 0.00 0.00 +0.163 A ATOM 3 C LIG 1 1.893 0.473 -0.538 0.00 0.00 +0.055 A ATOM 4 C LIG 1 1.227 0.316 0.684 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.060 -0.486 0.790 0.00 0.00 +0.137 C ATOM 6 N LIG 1 -0.962 0.050 1.826 0.00 0.00 -0.287 N ATOM 7 C LIG 1 -0.450 0.637 2.988 0.00 0.00 +0.221 C ATOM 8 C LIG 1 1.061 0.712 3.138 0.00 0.00 +0.131 C ATOM 9 O LIG 1 -1.172 1.052 3.897 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 1.781 0.889 1.834 0.00 0.00 -0.030 A ATOM 11 C LIG 1 2.996 1.592 1.765 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 0.212 -1.987 0.933 0.00 0.00 -0.023 A ATOM 13 C LIG 1 0.203 -2.648 2.173 0.00 0.00 +0.007 A ATOM 14 C LIG 1 0.468 -4.019 2.260 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.750 -4.746 1.108 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 1.076 -6.431 1.216 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.767 -4.115 -0.132 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.501 -2.746 -0.218 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.433 0.075 1.637 0.00 0.00 +0.077 C ATOM 20 C LIG 1 -2.898 1.397 1.005 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -2.862 1.403 -0.518 0.00 0.00 +0.024 C ATOM 22 C LIG 1 -3.588 0.212 -1.168 0.00 0.00 +0.077 C ATOM 23 C LIG 1 -3.174 -1.133 -0.551 0.00 0.00 +0.024 C ATOM 24 C LIG 1 -3.072 -1.157 0.975 0.00 0.00 +0.024 C BRANCH 22 25 ATOM 25 N LIG 1 -5.048 0.429 -1.292 0.00 0.00 -0.286 N ATOM 26 C LIG 1 -5.471 1.224 -2.345 0.00 0.00 +0.300 C ATOM 27 O LIG 1 -4.726 1.799 -3.132 0.00 0.00 -0.253 OA ATOM 28 N LIG 1 -6.810 1.350 -2.505 0.00 0.00 -0.313 N ATOM 29 H LIG 1 -7.034 1.874 -3.342 0.00 0.00 +0.146 HD ATOM 30 H LIG 1 -7.341 0.495 -2.424 0.00 0.00 +0.146 HD ATOM 31 C LIG 1 -5.943 -0.029 -0.234 0.00 0.00 +0.134 C ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 33 ATOM 32 C LIG 1 5.325 3.175 1.487 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.831 2.440 0.376 0.00 0.00 -0.491 OA ENDBRANCH 1 33 BRANCH 2 34 ATOM 34 O LIG 1 3.673 1.280 -1.844 0.00 0.00 -0.486 OA BRANCH 34 35 ATOM 35 C LIG 1 4.899 0.540 -1.969 0.00 0.00 +0.167 C ATOM 36 C LIG 1 4.615 -0.728 -2.769 0.00 0.00 +0.051 C ATOM 37 C LIG 1 5.897 1.425 -2.708 0.00 0.00 +0.051 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 6