REMARK Name = BDB009606 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.073 -0.458 -0.427 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -1.077 0.146 0.485 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.283 0.863 -0.188 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.886 1.506 -1.520 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.166 0.518 -2.451 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.735 1.309 -3.709 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.084 0.001 -1.733 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.161 -0.060 -2.324 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.613 -0.888 1.482 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.697 -0.571 2.848 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.201 -1.498 3.763 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.624 -2.748 3.320 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.245 -3.889 4.448 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.550 -3.081 1.970 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.050 -2.154 1.053 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.941 1.893 0.730 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.259 3.042 1.166 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.884 3.955 2.016 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.030 5.353 2.542 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.191 3.742 2.446 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.879 2.607 2.024 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.259 1.689 1.173 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.153 -1.004 0.230 0.00 0.00 +0.185 C BRANCH 23 25 ATOM 24 C LIG 1 2.226 -2.588 -1.583 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.557 -2.424 -0.227 0.00 0.00 +0.030 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.275 0.052 0.342 0.00 0.00 +0.328 C ATOM 27 O LIG 1 2.058 1.257 0.427 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 3.498 -0.533 0.444 0.00 0.00 -0.458 OA BRANCH 28 29 ATOM 29 C LIG 1 4.702 0.269 0.538 0.00 0.00 +0.105 C ATOM 30 C LIG 1 5.847 -0.755 0.577 0.00 0.00 +0.055 C ATOM 31 C LIG 1 4.728 1.083 1.836 0.00 0.00 +0.055 C ATOM 32 C LIG 1 4.880 1.155 -0.700 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -2.078 -0.651 -2.889 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -1.337 -1.877 -3.349 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -1.147 -2.879 -2.680 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -0.895 -1.786 -4.613 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -0.386 -2.611 -4.758 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10