REMARK Name = BDB059989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.510 1.976 -0.326 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -0.346 2.966 -0.169 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 5.526 1.362 -1.002 0.00 0.00 +0.186 A ATOM 4 C LIG 1 5.585 -0.137 -1.119 0.00 0.00 +0.293 A ATOM 5 O LIG 1 6.690 -0.666 -1.267 0.00 0.00 -0.264 OA ATOM 6 N LIG 1 4.391 -0.854 -1.054 0.00 0.00 -0.305 N ATOM 7 C LIG 1 4.491 -2.300 -1.173 0.00 0.00 +0.153 C ATOM 8 C LIG 1 3.112 -0.214 -0.875 0.00 0.00 +0.094 A ATOM 9 C LIG 1 3.099 1.188 -0.758 0.00 0.00 +0.008 A ATOM 10 C LIG 1 1.895 1.890 -0.572 0.00 0.00 +0.033 A ATOM 11 C LIG 1 0.672 1.226 -0.480 0.00 0.00 +0.037 A ATOM 12 C LIG 1 0.679 -0.162 -0.630 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.868 -0.893 -0.810 0.00 0.00 +0.146 A ATOM 14 C LIG 1 4.338 1.959 -0.831 0.00 0.00 +0.061 A BRANCH 13 15 ATOM 15 O LIG 1 1.860 -2.259 -0.948 0.00 0.00 -0.493 OA ATOM 16 C LIG 1 0.640 -2.962 -0.745 0.00 0.00 +0.277 C ENDBRANCH 13 15 BRANCH 3 17 ATOM 17 O LIG 1 6.747 2.003 -1.083 0.00 0.00 -0.477 OA BRANCH 17 18 ATOM 18 C LIG 1 6.794 3.418 -0.953 0.00 0.00 +0.324 C BRANCH 18 22 ATOM 19 C LIG 1 10.588 3.214 -1.194 0.00 0.00 +0.128 C ATOM 20 N LIG 1 9.191 2.932 -0.998 0.00 0.00 -0.316 N ATOM 21 H LIG 1 8.859 1.974 -1.095 0.00 0.00 +0.148 HD ATOM 22 C LIG 1 8.234 3.921 -1.057 0.00 0.00 +0.250 C ATOM 23 O LIG 1 8.495 5.118 -1.159 0.00 0.00 -0.272 OA ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 3 17 ENDBRANCH 1 11 BRANCH 1 24 ATOM 24 C LIG 1 -1.756 1.592 0.237 0.00 0.00 +0.146 A ATOM 25 C LIG 1 -2.844 2.448 0.116 0.00 0.00 +0.099 A ATOM 26 CL LIG 1 -2.752 3.991 -0.636 0.00 0.00 -0.078 Cl ATOM 27 C LIG 1 -4.027 2.003 0.654 0.00 0.00 +0.137 A ATOM 28 N LIG 1 -4.165 0.812 1.269 0.00 0.00 -0.221 NA ATOM 29 C LIG 1 -3.074 0.042 1.344 0.00 0.00 +0.217 A ATOM 30 N LIG 1 -1.880 0.395 0.851 0.00 0.00 -0.198 NA BRANCH 29 31 ATOM 31 N LIG 1 -3.115 -1.200 1.952 0.00 0.00 -0.309 N ATOM 32 H LIG 1 -2.153 -1.446 2.155 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 -4.027 -1.340 3.069 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 C LIG 1 -5.254 -2.112 2.644 0.00 0.00 -0.029 A ATOM 35 C LIG 1 -6.416 -1.437 2.250 0.00 0.00 +0.032 A ATOM 36 C LIG 1 -7.534 -2.160 1.825 0.00 0.00 +0.088 A ATOM 37 C LIG 1 -7.525 -3.555 1.815 0.00 0.00 +0.027 A ATOM 38 C LIG 1 -6.370 -4.232 2.203 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -5.239 -3.516 2.604 0.00 0.00 +0.005 A BRANCH 36 40 ATOM 40 S LIG 1 -8.986 -1.279 1.306 0.00 0.00 -0.006 S ATOM 41 O LIG 1 -9.059 -0.058 2.086 0.00 0.00 -0.170 OA ATOM 42 O LIG 1 -10.092 -2.217 1.293 0.00 0.00 -0.170 OA ATOM 43 C LIG 1 -8.616 -0.845 -0.373 0.00 0.00 +0.200 C ENDBRANCH 36 40 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 1 24 TORSDOF 10