REMARK Name = BDB005747 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.504 0.975 -0.112 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.235 0.927 -0.669 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.484 2.000 -0.158 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.337 2.482 0.861 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.087 3.513 1.695 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.344 4.011 1.423 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.150 3.585 0.415 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.732 2.586 -0.408 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.538 1.834 0.878 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.897 5.101 2.244 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.109 5.589 1.953 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.716 5.294 1.207 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.360 6.558 2.842 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.370 7.241 2.896 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.283 6.658 3.690 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.335 5.673 3.257 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.624 2.274 -1.511 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.289 2.570 -2.840 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -3.184 2.270 -3.864 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -2.781 2.606 -5.497 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.398 1.691 -3.533 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.770 1.404 -2.264 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.882 1.716 -1.287 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.616 -0.077 0.457 0.00 0.00 +0.125 C ATOM 25 N LIG 1 2.526 0.184 -0.533 0.00 0.00 -0.292 N ATOM 26 C LIG 1 3.143 0.519 -1.826 0.00 0.00 +0.109 C ATOM 27 C LIG 1 4.528 -0.103 -1.767 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.925 0.147 -0.326 0.00 0.00 +0.030 C BRANCH 24 33 ATOM 29 C LIG 1 4.110 -5.035 0.676 0.00 0.00 +0.073 C ATOM 30 C LIG 1 3.808 -3.653 1.133 0.00 0.00 +0.076 A ATOM 31 S LIG 1 3.227 -3.382 2.726 0.00 0.00 -0.080 S ATOM 32 C LIG 1 3.142 -1.705 2.398 0.00 0.00 +0.072 A ATOM 33 C LIG 1 3.568 -1.445 1.107 0.00 0.00 +0.069 A ATOM 34 N LIG 1 3.950 -2.577 0.390 0.00 0.00 -0.247 NA ENDBRANCH 24 33 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.250 -0.107 -1.565 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -0.803 -1.402 -0.928 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.041 -1.188 -0.039 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.208 -2.248 1.055 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.730 -3.643 0.646 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.661 -4.270 -0.397 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -0.269 -3.624 0.162 0.00 0.00 +0.003 C ATOM 42 C LIG 1 0.256 -2.230 -0.199 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6