REMARK Name = BDB029835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.182 -4.414 -0.775 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 1.146 -5.433 -0.870 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 2.696 -2.845 0.379 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.552 -3.786 -0.631 0.00 0.00 -0.228 N ATOM 5 H LIG 1 3.036 -3.620 -1.517 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 1.909 -2.746 1.319 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 4.995 0.051 1.194 0.00 0.00 +0.004 A ATOM 8 C LIG 1 3.939 -0.871 1.230 0.00 0.00 +0.026 A ATOM 9 C LIG 1 3.847 -1.906 0.282 0.00 0.00 +0.075 A ATOM 10 C LIG 1 4.826 -2.012 -0.705 0.00 0.00 +0.154 A ATOM 11 F LIG 1 4.758 -2.987 -1.626 0.00 0.00 -0.203 F ATOM 12 C LIG 1 5.884 -1.105 -0.746 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 7.097 -1.238 -1.962 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.971 -0.081 0.197 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 4.122 3.332 4.817 0.00 0.00 +0.150 C ATOM 16 N LIG 1 4.721 2.579 3.745 0.00 0.00 -0.339 N ATOM 17 C LIG 1 4.166 1.512 3.095 0.00 0.00 +0.115 A ATOM 18 C LIG 1 5.106 1.136 2.158 0.00 0.00 +0.089 A ATOM 19 N LIG 1 6.210 1.956 2.236 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 5.947 2.812 3.199 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 0.105 -3.619 -1.820 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.596 -4.668 -2.529 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.861 -2.604 -2.524 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.006 -2.852 -0.642 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -1.991 -1.871 -1.293 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -2.776 -1.110 -0.212 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -3.681 -0.011 -0.804 0.00 0.00 +0.131 C ATOM 28 C LIG 1 -4.105 -0.308 -2.248 0.00 0.00 +0.026 C ATOM 29 C LIG 1 -4.269 -1.803 -2.482 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -2.961 -2.567 -2.265 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 S LIG 1 -2.899 1.607 -0.651 0.00 0.00 -0.025 S ATOM 32 O LIG 1 -1.695 1.591 -1.461 0.00 0.00 -0.174 OA ATOM 33 O LIG 1 -2.804 1.895 0.770 0.00 0.00 -0.174 OA BRANCH 31 34 ATOM 34 C LIG 1 -4.085 2.734 -1.410 0.00 0.00 +0.131 C ATOM 35 C LIG 1 -3.771 4.233 -1.207 0.00 0.00 +0.026 C ATOM 36 C LIG 1 -4.791 4.252 -0.056 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -5.400 2.962 -0.633 0.00 0.00 +0.026 C ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 8