REMARK Name = BDB009708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.176 -0.826 -0.032 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.861 0.465 0.241 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.376 0.326 0.537 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.995 -0.639 -0.470 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.359 -2.035 -0.408 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.808 -2.782 -1.688 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.832 -1.982 -0.412 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.219 -3.031 -0.645 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.188 1.241 1.379 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.304 2.537 1.146 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.915 3.261 2.172 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.040 2.696 3.438 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.795 3.588 4.701 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.560 1.413 3.688 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.051 0.688 2.663 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.118 1.660 0.530 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.199 2.463 -0.619 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.877 3.683 -0.581 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.964 4.653 -2.000 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.481 4.122 0.594 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.406 3.336 1.742 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.730 2.114 1.710 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.302 -0.762 -0.256 0.00 0.00 +0.094 C BRANCH 23 25 ATOM 24 C LIG 1 3.390 -1.104 1.166 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.053 -1.686 0.728 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.662 -1.042 -1.751 0.00 0.00 +0.130 C BRANCH 26 27 ATOM 27 N LIG 1 2.853 -0.345 -2.261 0.00 0.00 -0.291 N ATOM 28 C LIG 1 2.827 1.046 -2.292 0.00 0.00 +0.213 C ATOM 29 O LIG 1 1.831 1.693 -1.966 0.00 0.00 -0.276 OA ATOM 30 C LIG 1 4.079 1.755 -2.744 0.00 0.00 +0.109 C BRANCH 27 31 ATOM 31 C LIG 1 3.799 -1.148 -3.071 0.00 0.00 +0.221 C BRANCH 31 32 ATOM 32 C LIG 1 4.838 -1.949 -2.287 0.00 0.00 +0.405 C ATOM 33 F LIG 1 5.624 -2.652 -3.135 0.00 0.00 -0.169 F ATOM 34 F LIG 1 4.260 -2.831 -1.444 0.00 0.00 -0.169 F ATOM 35 F LIG 1 5.644 -1.139 -1.566 0.00 0.00 -0.169 F ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.838 -2.870 0.805 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -2.007 -2.779 2.063 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.344 -2.128 3.041 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -0.861 -3.489 2.030 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -0.632 -3.876 1.153 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11