REMARK Name = BDB029966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.105 -1.658 2.752 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -2.293 -0.655 2.861 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 0.152 -1.123 1.927 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -0.713 -2.077 2.430 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -0.407 -2.984 2.790 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -0.223 0.016 1.647 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 3.729 -0.942 0.715 0.00 0.00 +0.004 A ATOM 8 C LIG 1 2.389 -0.627 0.983 0.00 0.00 +0.026 A ATOM 9 C LIG 1 1.565 -1.517 1.693 0.00 0.00 +0.075 A ATOM 10 C LIG 1 2.093 -2.727 2.139 0.00 0.00 +0.154 A ATOM 11 F LIG 1 1.318 -3.592 2.814 0.00 0.00 -0.203 F ATOM 12 C LIG 1 3.426 -3.046 1.889 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 4.080 -4.540 2.441 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 4.241 -2.161 1.183 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 5.500 2.736 -2.110 0.00 0.00 +0.150 C ATOM 16 N LIG 1 5.375 1.568 -1.276 0.00 0.00 -0.339 N ATOM 17 C LIG 1 4.214 1.071 -0.750 0.00 0.00 +0.115 A ATOM 18 C LIG 1 4.595 -0.044 -0.032 0.00 0.00 +0.089 A ATOM 19 N LIG 1 5.957 -0.226 -0.125 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 6.396 0.759 -0.875 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -3.403 -2.613 2.278 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -4.605 -1.885 2.614 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -3.148 -3.940 2.799 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.263 -2.702 0.493 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -3.717 -1.459 -0.285 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -2.779 -0.273 -0.066 0.00 0.00 +0.114 C ATOM 27 N LIG 1 -3.017 0.872 -0.934 0.00 0.00 -0.285 N ATOM 28 C LIG 1 -2.377 2.090 -0.792 0.00 0.00 +0.302 C ATOM 29 N LIG 1 -1.498 2.183 0.254 0.00 0.00 -0.297 N ATOM 30 H LIG 1 -1.113 1.332 0.653 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -2.568 3.048 -1.539 0.00 0.00 -0.253 OA ATOM 32 C LIG 1 -4.027 0.719 -1.974 0.00 0.00 +0.109 C ATOM 33 C LIG 1 -3.839 -0.597 -2.715 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -3.811 -1.811 -1.783 0.00 0.00 +0.008 C BRANCH 29 35 ATOM 35 C LIG 1 -0.760 3.403 0.536 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 0.423 3.604 -0.416 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 0.021 4.043 -1.710 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 -0.916 3.774 -1.840 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9