REMARK Name = BDB009965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.421 0.391 0.622 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.440 1.365 0.445 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.560 2.595 1.069 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.478 3.421 0.766 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 -1.251 2.740 -0.057 0.00 0.00 +0.145 A ATOM 6 N LIG 1 1.585 2.948 1.861 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 2.497 1.964 1.960 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.729 1.475 -0.280 0.00 0.00 -0.315 N ATOM 9 N LIG 1 2.467 0.743 1.390 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.451 3.285 -0.690 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -3.723 3.202 -0.102 0.00 0.00 +0.052 A ATOM 12 CL LIG 1 -3.982 2.442 1.427 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -4.838 3.746 -0.750 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -4.691 4.384 -1.983 0.00 0.00 +0.021 A ATOM 15 C LIG 1 -3.428 4.484 -2.562 0.00 0.00 +0.042 A ATOM 16 CL LIG 1 -3.243 5.274 -4.078 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.312 3.945 -1.922 0.00 0.00 +0.033 A ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 1.349 -0.864 0.039 0.00 0.00 -0.324 N ATOM 19 H LIG 1 0.406 -1.236 0.070 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 2.303 -2.360 1.781 0.00 0.00 +0.028 C ATOM 21 C LIG 1 2.342 -1.911 0.322 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 3.763 -1.551 -0.114 0.00 0.00 +0.009 C ATOM 23 C LIG 1 4.737 -2.742 -0.348 0.00 0.00 +0.005 C ATOM 24 C LIG 1 5.326 -1.936 -1.523 0.00 0.00 +0.001 C ATOM 25 C LIG 1 3.963 -1.222 -1.621 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 26 ATOM 26 C LIG 1 3.683 2.300 2.824 0.00 0.00 +0.375 C ATOM 27 O LIG 1 4.627 1.566 3.063 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 3.576 3.562 3.329 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 2.740 3.982 3.016 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 -1.250 0.497 -1.228 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 -1.931 -0.704 -0.606 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -2.188 -1.811 -1.431 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.818 -2.954 -0.929 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -3.207 -3.019 0.415 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -2.967 -1.911 1.238 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.337 -0.769 0.734 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -3.911 -4.242 0.953 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -5.260 -4.174 0.792 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.517 -5.393 0.340 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.699 -4.438 2.284 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9