REMARK Name = BDB009706 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.325 -0.468 0.818 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -0.941 0.205 0.433 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.140 -0.750 0.694 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.971 -2.094 -0.046 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.519 -2.522 -0.349 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.106 -2.153 -1.792 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.482 -1.835 0.594 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.439 -2.461 1.050 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.141 1.593 1.042 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.887 2.735 0.261 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.056 4.016 0.791 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.478 4.170 2.109 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.686 5.748 2.762 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.726 3.054 2.903 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.556 1.772 2.374 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.510 -0.162 0.375 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.515 -0.165 1.357 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.771 0.380 1.085 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.983 0.376 2.305 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.048 0.927 -0.165 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.064 0.926 -1.151 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.804 0.385 -0.885 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.354 0.214 1.667 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 2.754 0.194 0.993 0.00 0.00 +0.234 C ATOM 25 N LIG 1 2.700 0.354 -0.385 0.00 0.00 -0.313 N ATOM 26 H LIG 1 1.825 0.069 -0.802 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.810 0.208 1.619 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 3.903 0.265 -1.188 0.00 0.00 +0.110 C BRANCH 28 29 ATOM 29 C LIG 1 3.762 0.903 -2.589 0.00 0.00 -0.022 C ATOM 30 C LIG 1 3.412 2.396 -2.470 0.00 0.00 +0.012 C ATOM 31 C LIG 1 2.680 0.191 -3.417 0.00 0.00 +0.012 C ATOM 32 C LIG 1 5.110 0.766 -3.321 0.00 0.00 +0.012 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 34 ATOM 33 C LIG 1 1.841 0.721 4.116 0.00 0.00 +0.006 C ATOM 34 C LIG 1 1.371 -0.322 3.109 0.00 0.00 +0.028 C ENDBRANCH 23 34 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -0.347 -4.058 -0.154 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -1.256 -4.942 -0.977 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -2.154 -4.558 -1.707 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -0.977 -6.256 -0.811 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -0.236 -6.430 -0.199 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10