REMARK Name = BDB061026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.668 -2.301 -2.565 0.00 0.00 +0.146 A ATOM 2 C LIG 1 -0.167 -1.193 -2.403 0.00 0.00 +0.148 A ATOM 3 C LIG 1 -1.094 -1.135 -1.353 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.180 -2.182 -0.431 0.00 0.00 +0.036 A ATOM 5 C LIG 1 -0.346 -3.288 -0.589 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.573 -3.348 -1.646 0.00 0.00 +0.049 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.096 -2.025 0.625 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.625 -1.150 0.631 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.311 -2.872 1.703 0.00 0.00 +0.239 C ATOM 10 O LIG 1 -1.795 -3.974 1.866 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.317 -2.311 2.713 0.00 0.00 +0.243 C BRANCH 11 12 ATOM 12 N LIG 1 -2.766 -1.150 3.416 0.00 0.00 -0.219 N ATOM 13 C LIG 1 -2.791 0.101 2.807 0.00 0.00 +0.288 A ATOM 14 O LIG 1 -3.233 0.261 1.668 0.00 0.00 -0.265 OA ATOM 15 C LIG 1 -2.218 1.232 3.590 0.00 0.00 +0.126 A ATOM 16 CL LIG 1 -2.241 2.791 2.846 0.00 0.00 -0.076 Cl ATOM 17 C LIG 1 -1.707 1.009 4.801 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 -1.000 2.189 5.825 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 -1.755 -0.370 5.301 0.00 0.00 +0.154 A ATOM 20 N LIG 1 -2.248 -1.385 4.668 0.00 0.00 -0.175 NA ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 2 21 ATOM 21 S LIG 1 -0.058 0.182 -3.519 0.00 0.00 +0.062 S ATOM 22 O LIG 1 -0.873 1.255 -2.986 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 -0.256 -0.318 -4.860 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 N LIG 1 1.558 0.664 -3.374 0.00 0.00 -0.189 NA ATOM 25 H LIG 1 2.167 -0.060 -3.765 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 1.992 1.207 -2.068 0.00 0.00 +0.112 C BRANCH 26 27 ATOM 27 C LIG 1 1.905 2.730 -2.068 0.00 0.00 +0.072 C BRANCH 27 28 ATOM 28 C LIG 1 2.033 3.264 -0.665 0.00 0.00 +0.043 A ATOM 29 N LIG 1 3.237 3.126 -0.059 0.00 0.00 -0.260 NA ATOM 30 C LIG 1 3.355 3.601 1.201 0.00 0.00 +0.111 A ATOM 31 C LIG 1 2.322 4.202 1.899 0.00 0.00 +0.020 A ATOM 32 C LIG 1 1.092 4.329 1.267 0.00 0.00 +0.003 A ATOM 33 C LIG 1 0.940 3.854 -0.033 0.00 0.00 +0.023 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 1.819 -3.534 -4.208 0.00 0.00 +0.277 C ATOM 35 O LIG 1 1.602 -2.279 -3.564 0.00 0.00 -0.493 OA ENDBRANCH 1 35 TORSDOF 9