REMARK Name = BDB030073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.461 -3.355 0.995 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 0.907 -4.167 0.705 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 3.481 -2.193 0.188 0.00 0.00 +0.262 C ATOM 4 N LIG 1 2.933 -3.372 0.673 0.00 0.00 -0.228 N ATOM 5 H LIG 1 3.502 -3.958 1.290 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 2.799 -1.259 -0.228 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 6.930 -0.722 -0.351 0.00 0.00 +0.004 A ATOM 8 C LIG 1 5.539 -0.899 -0.326 0.00 0.00 +0.026 A ATOM 9 C LIG 1 4.966 -2.073 0.196 0.00 0.00 +0.075 A ATOM 10 C LIG 1 5.801 -3.072 0.696 0.00 0.00 +0.154 A ATOM 11 F LIG 1 5.279 -4.200 1.205 0.00 0.00 -0.203 F ATOM 12 C LIG 1 7.185 -2.907 0.675 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 8.216 -4.143 1.289 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 7.748 -1.742 0.156 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 7.747 3.756 -2.338 0.00 0.00 +0.150 C ATOM 16 N LIG 1 7.910 2.449 -1.757 0.00 0.00 -0.339 N ATOM 17 C LIG 1 6.907 1.598 -1.383 0.00 0.00 +0.115 A ATOM 18 C LIG 1 7.548 0.482 -0.886 0.00 0.00 +0.089 A ATOM 19 N LIG 1 8.914 0.651 -0.956 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 9.099 1.840 -1.483 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 1.023 -2.784 2.528 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.086 -3.606 2.960 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 2.236 -2.700 3.317 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 0.443 -1.124 2.178 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -0.563 -1.007 1.022 0.00 0.00 +0.012 C ATOM 26 C LIG 1 -0.760 0.474 0.629 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -1.959 1.110 1.328 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -3.283 0.392 0.996 0.00 0.00 +0.079 C ATOM 29 C LIG 1 -3.069 -1.080 0.592 0.00 0.00 +0.023 C ATOM 30 C LIG 1 -1.901 -1.698 1.352 0.00 0.00 +0.007 C BRANCH 28 31 ATOM 31 N LIG 1 -4.123 1.095 0.008 0.00 0.00 -0.267 N ATOM 32 C LIG 1 -5.507 0.963 0.133 0.00 0.00 +0.403 C ATOM 33 O LIG 1 -6.052 0.432 1.093 0.00 0.00 -0.226 OA ATOM 34 C LIG 1 -3.529 1.540 -1.248 0.00 0.00 +0.135 C BRANCH 32 35 ATOM 35 O LIG 1 -6.176 1.483 -0.928 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.625 1.444 -0.995 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -8.259 2.252 0.142 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.143 0.003 -1.036 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -7.968 2.125 -2.329 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9