REMARK Name = BDB060502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.580 0.082 1.272 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.599 1.017 1.092 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.484 0.538 1.810 0.00 0.00 +0.148 A ATOM 4 C LIG 1 1.667 1.306 1.780 0.00 0.00 +0.151 A ATOM 5 N LIG 1 1.657 2.454 1.058 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 0.521 2.793 0.418 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 0.592 4.250 -0.478 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.170 -0.654 2.433 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 -0.661 2.148 0.374 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -1.080 -0.891 2.095 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 2.806 0.905 2.485 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.704 -0.068 2.771 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 4.086 1.218 1.874 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.413 0.243 0.766 0.00 0.00 -0.028 A ATOM 15 C LIG 1 4.927 -1.027 1.063 0.00 0.00 +0.043 A ATOM 16 C LIG 1 5.199 -1.923 0.034 0.00 0.00 +0.124 A ATOM 17 F LIG 1 5.693 -3.133 0.330 0.00 0.00 -0.205 F ATOM 18 C LIG 1 4.965 -1.586 -1.293 0.00 0.00 +0.038 A ATOM 19 C LIG 1 4.447 -0.329 -1.601 0.00 0.00 +0.003 A ATOM 20 C LIG 1 4.171 0.580 -0.576 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.921 0.133 0.726 0.00 0.00 +0.141 C BRANCH 21 23 ATOM 22 C LIG 1 -4.645 -0.858 -0.851 0.00 0.00 +0.158 C ATOM 23 C LIG 1 -3.187 -0.906 -0.373 0.00 0.00 +0.097 C ATOM 24 S LIG 1 -2.201 -0.574 -1.887 0.00 0.00 -0.150 S ATOM 25 C LIG 1 -3.596 0.026 -2.886 0.00 0.00 +0.103 C ATOM 26 C LIG 1 -4.740 0.254 -1.903 0.00 0.00 +0.154 C BRANCH 22 27 ATOM 27 O LIG 1 -5.044 -2.094 -1.471 0.00 0.00 -0.388 OA ATOM 28 H LIG 1 -4.912 -2.816 -0.831 0.00 0.00 +0.210 HD ENDBRANCH 22 27 BRANCH 26 29 ATOM 29 O LIG 1 -6.002 0.183 -2.565 0.00 0.00 -0.388 OA ATOM 30 H LIG 1 -6.161 -0.771 -2.719 0.00 0.00 +0.210 HD ENDBRANCH 26 29 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 7