REMARK Name = BDB007374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.772 -0.878 0.818 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.193 -0.699 -0.602 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.172 -0.093 -1.591 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -3.302 -0.937 -2.697 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.122 -0.655 -3.771 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.856 0.530 -3.717 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.760 1.377 -2.601 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.481 2.507 -2.544 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.895 0.934 -5.030 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -2.534 -2.072 -2.518 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -2.483 -2.860 -3.148 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.926 1.069 -1.524 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.881 -2.058 -1.295 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.167 -2.955 -0.877 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.827 0.015 -0.378 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -0.607 -0.038 1.153 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -1.597 -0.996 1.693 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -1.188 -1.938 1.617 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -0.651 1.393 -0.999 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -1.121 2.571 -0.396 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.937 3.808 -1.017 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -1.527 5.235 -0.259 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.287 3.896 -2.244 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.178 2.737 -2.860 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.005 1.496 -2.244 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 0.827 -0.493 1.481 0.00 0.00 +0.231 C ATOM 27 N LIG 1 1.786 0.477 1.252 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.508 1.340 0.799 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.100 -1.622 1.882 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.205 0.193 1.387 0.00 0.00 +0.073 C ATOM 31 C LIG 1 3.725 -0.555 0.152 0.00 0.00 +0.024 C ATOM 32 C LIG 1 5.232 -0.806 0.229 0.00 0.00 +0.022 C ATOM 33 C LIG 1 6.043 0.462 0.507 0.00 0.00 +0.077 C ATOM 34 C LIG 1 5.489 1.238 1.707 0.00 0.00 +0.022 C ATOM 35 C LIG 1 3.985 1.491 1.611 0.00 0.00 +0.024 C BRANCH 33 36 ATOM 36 N LIG 1 6.024 1.337 -0.675 0.00 0.00 -0.183 NA ATOM 37 H LIG 1 5.170 1.443 -1.221 0.00 0.00 +0.148 HD BRANCH 36 38 ATOM 38 S LIG 1 7.449 1.630 -1.538 0.00 0.00 +0.127 S ATOM 39 O LIG 1 7.025 2.507 -2.615 0.00 0.00 -0.150 OA ATOM 40 O LIG 1 8.420 2.095 -0.564 0.00 0.00 -0.150 OA BRANCH 38 41 ATOM 41 C LIG 1 7.953 -0.035 -2.232 0.00 0.00 +0.536 C ATOM 42 F LIG 1 6.944 -0.593 -2.961 0.00 0.00 -0.149 F ATOM 43 F LIG 1 9.041 0.046 -3.045 0.00 0.00 -0.149 F ATOM 44 F LIG 1 8.253 -0.926 -1.244 0.00 0.00 -0.149 F ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 45 ATOM 45 C LIG 1 -3.766 -2.049 0.982 0.00 0.00 +0.026 C BRANCH 45 47 ATOM 46 C LIG 1 -5.543 -3.329 2.196 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -4.637 -2.081 2.273 0.00 0.00 -0.036 C ATOM 48 C LIG 1 -5.539 -0.838 2.364 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -3.791 -2.185 3.551 0.00 0.00 +0.010 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 8