REMARK Name = BDB017341 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.985 0.752 0.023 0.00 0.00 +0.221 A ATOM 2 N LIG 1 0.835 1.381 0.326 0.00 0.00 -0.198 NA ATOM 3 C LIG 1 -0.030 1.672 -0.669 0.00 0.00 +0.143 A ATOM 4 C LIG 1 0.246 1.323 -1.984 0.00 0.00 +0.099 A ATOM 5 CL LIG 1 -0.806 1.675 -3.297 0.00 0.00 -0.078 Cl ATOM 6 C LIG 1 1.444 0.686 -2.202 0.00 0.00 +0.137 A ATOM 7 N LIG 1 2.324 0.395 -1.225 0.00 0.00 -0.221 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 2.816 0.492 1.114 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.340 0.829 1.941 0.00 0.00 +0.155 HD BRANCH 8 13 ATOM 10 N LIG 1 5.925 -1.122 0.827 0.00 0.00 -0.267 N ATOM 11 N LIG 1 5.930 -0.916 2.159 0.00 0.00 -0.178 NA ATOM 12 C LIG 1 4.758 -0.318 2.388 0.00 0.00 +0.157 A ATOM 13 C LIG 1 4.022 -0.100 1.205 0.00 0.00 +0.071 A ATOM 14 C LIG 1 4.815 -0.610 0.209 0.00 0.00 +0.131 A BRANCH 10 15 ATOM 15 C LIG 1 7.071 -1.724 0.170 0.00 0.00 +0.174 C BRANCH 15 17 ATOM 16 C LIG 1 5.681 -3.742 -0.618 0.00 0.00 +0.039 C ATOM 17 C LIG 1 6.994 -3.246 -0.025 0.00 0.00 +0.133 C BRANCH 17 18 ATOM 18 O LIG 1 7.260 -3.929 1.199 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 7.088 -4.876 1.068 0.00 0.00 +0.210 HD ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 15 ENDBRANCH 8 13 ENDBRANCH 1 8 BRANCH 3 20 ATOM 20 N LIG 1 -1.265 2.286 -0.356 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -1.436 3.016 -1.046 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -1.436 2.749 1.022 0.00 0.00 +0.072 C ATOM 23 C LIG 1 -1.749 1.588 1.979 0.00 0.00 +0.027 C ATOM 24 C LIG 1 -3.233 1.696 2.366 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -3.836 2.751 1.446 0.00 0.00 +0.011 C ATOM 26 C LIG 1 -4.426 1.972 0.262 0.00 0.00 +0.114 C ATOM 27 N LIG 1 -4.310 0.539 0.623 0.00 0.00 -0.166 NA ATOM 28 C LIG 1 -4.048 0.447 2.071 0.00 0.00 +0.114 C ATOM 29 C LIG 1 -2.664 3.664 1.110 0.00 0.00 +0.027 C BRANCH 27 30 ATOM 30 S LIG 1 -5.480 -0.504 0.031 0.00 0.00 +0.097 S ATOM 31 O LIG 1 -6.782 0.042 0.332 0.00 0.00 -0.141 OA ATOM 32 O LIG 1 -5.132 -1.854 0.407 0.00 0.00 -0.141 OA BRANCH 30 33 ATOM 33 N LIG 1 -5.239 -0.341 -1.629 0.00 0.00 -0.177 NA ATOM 34 H LIG 1 -6.022 -0.785 -2.108 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 -3.929 -0.794 -2.123 0.00 0.00 +0.078 C ATOM 36 C LIG 1 -3.727 -1.058 -3.589 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -3.716 -2.197 -2.612 0.00 0.00 +0.022 C ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 20 22 ENDBRANCH 3 20 TORSDOF 10