REMARK Name = BDB037247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.194 1.654 1.738 0.00 0.00 -0.219 N ATOM 2 H LIG 1 -0.140 0.928 2.432 0.00 0.00 +0.166 HD ATOM 3 C LIG 1 0.322 1.470 0.482 0.00 0.00 +0.274 C ATOM 4 O LIG 1 0.021 2.109 -0.520 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.302 0.348 0.388 0.00 0.00 +0.130 A ATOM 6 N LIG 1 1.124 -0.504 -0.650 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 1.984 -1.537 -0.750 0.00 0.00 +0.220 A ATOM 8 C LIG 1 3.011 -1.782 0.158 0.00 0.00 +0.035 A ATOM 9 C LIG 1 3.169 -0.876 1.217 0.00 0.00 +0.013 A ATOM 10 C LIG 1 2.304 0.205 1.339 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 1.837 -2.426 -1.796 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 0.825 -2.038 -2.722 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 3.956 -2.939 -0.004 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 5.193 -2.518 -0.646 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.252 -2.152 0.107 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.187 -1.843 -0.795 0.00 0.00 +0.134 A ATOM 17 C LIG 1 6.741 -2.029 -2.117 0.00 0.00 +0.041 A ATOM 18 C LIG 1 5.446 -2.471 -1.989 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -1.541 2.625 1.992 0.00 0.00 +0.160 S ATOM 20 O LIG 1 -2.133 2.013 3.168 0.00 0.00 -0.223 OA ATOM 21 N LIG 1 -0.912 4.027 2.002 0.00 0.00 -0.232 NA ATOM 22 H LIG 1 -1.657 4.726 2.005 0.00 0.00 +0.199 HD BRANCH 19 24 ATOM 23 C LIG 1 -3.350 3.532 0.094 0.00 0.00 +0.142 A ATOM 24 C LIG 1 -2.718 2.430 0.682 0.00 0.00 +0.148 A ATOM 25 C LIG 1 -3.052 1.129 0.263 0.00 0.00 +0.143 A ATOM 26 C LIG 1 -3.986 0.946 -0.762 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -4.620 2.046 -1.339 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -4.314 3.333 -0.902 0.00 0.00 +0.047 A BRANCH 23 30 ATOM 29 C LIG 1 -2.483 5.601 -0.477 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -3.117 4.809 0.538 0.00 0.00 -0.494 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 -2.418 0.064 0.860 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.146 -1.175 1.020 0.00 0.00 +0.174 C ATOM 33 C LIG 1 -2.917 -2.256 -0.066 0.00 0.00 +0.045 C ATOM 34 C LIG 1 -1.833 -2.866 0.839 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -2.509 -2.165 2.028 0.00 0.00 +0.045 C ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 9