REMARK Name = BDB016617 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.684 0.313 -1.035 0.00 0.00 +0.090 A ATOM 2 C LIG 1 4.776 -0.670 -0.577 0.00 0.00 +0.057 A ATOM 3 C LIG 1 3.517 -0.143 -0.254 0.00 0.00 +0.098 A ATOM 4 C LIG 1 3.238 1.265 -0.409 0.00 0.00 +0.063 A ATOM 5 C LIG 1 1.938 1.463 -0.027 0.00 0.00 +0.221 A ATOM 6 O LIG 1 1.181 2.559 0.056 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 -0.228 2.324 0.172 0.00 0.00 +0.251 C ATOM 8 C LIG 1 -0.554 1.232 1.211 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.950 0.805 1.279 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -2.159 -0.387 0.427 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -3.230 -0.282 -0.638 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.246 -1.205 -0.366 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.358 -1.351 -1.169 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.441 -0.530 -2.293 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.432 0.402 -2.589 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.804 -0.659 -3.336 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.963 -1.912 0.791 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.542 -2.627 1.206 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -3.313 0.532 -1.758 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.757 -0.757 -0.131 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.756 -1.512 1.353 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.278 -1.958 2.385 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.190 -0.070 0.872 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.505 0.215 0.341 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.106 2.249 -0.868 0.00 0.00 +0.017 A ATOM 26 N LIG 1 2.426 -0.762 0.227 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 5.367 1.705 -1.185 0.00 0.00 +0.028 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.528 -2.225 -0.451 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.855 -2.703 -1.730 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.348 -1.844 -2.638 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.680 -4.044 -2.076 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.100 -4.605 -3.648 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.170 -4.940 -1.142 0.00 0.00 +0.023 A ATOM 34 C LIG 1 0.162 -4.488 0.134 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.017 -3.144 0.478 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 C LIG 1 8.184 -0.240 0.072 0.00 0.00 +0.200 C ATOM 37 S LIG 1 7.325 -0.232 -1.480 0.00 0.00 -0.006 S ATOM 38 O LIG 1 7.918 0.795 -2.316 0.00 0.00 -0.170 OA ATOM 39 O LIG 1 7.217 -1.600 -1.948 0.00 0.00 -0.170 OA ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -3.006 1.781 1.435 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 -2.859 2.479 2.756 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.299 3.876 2.863 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -3.765 3.640 3.087 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 4