REMARK Name = BDB029859 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.004 0.623 0.241 0.00 0.00 +0.262 C ATOM 2 N LIG 1 1.826 1.144 -0.263 0.00 0.00 -0.228 N ATOM 3 H LIG 1 1.827 1.698 -1.125 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 3.001 -0.314 1.038 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 6.727 1.216 -0.094 0.00 0.00 +0.004 A ATOM 6 C LIG 1 5.484 0.695 0.294 0.00 0.00 +0.026 A ATOM 7 C LIG 1 4.285 1.222 -0.217 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.339 2.279 -1.125 0.00 0.00 +0.154 A ATOM 9 F LIG 1 3.207 2.796 -1.632 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.568 2.807 -1.516 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.637 4.116 -2.635 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.754 2.282 -1.005 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 10.182 -1.471 2.254 0.00 0.00 +0.150 C ATOM 14 N LIG 1 9.500 -0.491 1.448 0.00 0.00 -0.339 N ATOM 15 C LIG 1 8.149 -0.393 1.260 0.00 0.00 +0.115 A ATOM 16 C LIG 1 7.982 0.689 0.420 0.00 0.00 +0.089 A ATOM 17 N LIG 1 9.206 1.236 0.103 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 10.096 0.506 0.736 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 0.576 0.277 -0.053 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 0.800 -0.499 0.592 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -0.053 -0.371 -1.505 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.332 -1.762 -1.545 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.313 0.548 -2.564 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.814 -0.234 -1.209 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -2.311 -1.107 -0.050 0.00 0.00 +0.030 C ATOM 26 C LIG 1 -3.682 -0.631 0.438 0.00 0.00 +0.116 C ATOM 27 N LIG 1 -4.632 -1.361 -0.377 0.00 0.00 -0.267 N ATOM 28 C LIG 1 -5.978 -1.108 -0.456 0.00 0.00 +0.403 C ATOM 29 O LIG 1 -6.748 -1.770 -1.139 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -4.022 -2.484 -1.056 0.00 0.00 +0.111 C ATOM 31 C LIG 1 -2.615 -2.553 -0.474 0.00 0.00 +0.026 C BRANCH 28 32 ATOM 32 O LIG 1 -6.329 -0.045 0.310 0.00 0.00 -0.445 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.707 0.403 0.377 0.00 0.00 +0.107 C ATOM 34 C LIG 1 -8.206 0.879 -0.992 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -8.616 -0.675 0.977 0.00 0.00 +0.055 C ATOM 36 C LIG 1 -7.677 1.606 1.332 0.00 0.00 +0.055 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 8