REMARK Name = BDB060699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.520 -0.062 -0.037 0.00 0.00 +0.163 A ATOM 2 C LIG 1 -2.642 -0.766 -1.241 0.00 0.00 +0.174 A ATOM 3 C LIG 1 -1.515 -1.288 -1.897 0.00 0.00 +0.077 A ATOM 4 BR LIG 1 -1.812 -2.243 -3.528 0.00 0.00 -0.045 Br ATOM 5 C LIG 1 -0.232 -1.104 -1.349 0.00 0.00 +0.044 A ATOM 6 BR LIG 1 1.287 -1.906 -2.189 0.00 0.00 -0.048 Br ATOM 7 C LIG 1 -0.109 -0.380 -0.148 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -1.250 0.124 0.504 0.00 0.00 +0.060 A ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -3.601 1.161 1.712 0.00 0.00 +0.277 C ATOM 10 O LIG 1 -3.685 0.395 0.518 0.00 0.00 -0.491 OA ENDBRANCH 1 10 BRANCH 2 11 ATOM 11 O LIG 1 -3.905 -0.936 -1.758 0.00 0.00 -0.503 OA ATOM 12 H LIG 1 -3.829 -1.434 -2.592 0.00 0.00 +0.292 HD ENDBRANCH 2 11 BRANCH 7 13 ATOM 13 C LIG 1 1.168 -0.074 0.538 0.00 0.00 +0.139 C ATOM 14 N LIG 1 2.282 0.107 -0.093 0.00 0.00 -0.188 NA BRANCH 14 15 ATOM 15 N LIG 1 3.354 0.410 0.697 0.00 0.00 -0.219 N ATOM 16 H LIG 1 3.261 0.463 1.706 0.00 0.00 +0.176 HD BRANCH 15 17 ATOM 17 C LIG 1 4.596 0.600 0.157 0.00 0.00 +0.147 C ATOM 18 S LIG 1 5.926 0.925 1.092 0.00 0.00 -0.017 S BRANCH 17 19 ATOM 19 N LIG 1 4.666 0.512 -1.192 0.00 0.00 -0.339 N ATOM 20 H LIG 1 3.840 0.155 -1.660 0.00 0.00 +0.144 HD ATOM 21 H LIG 1 5.556 0.519 -1.667 0.00 0.00 +0.144 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 7 13 TORSDOF 6