REMARK Name = BDB023458 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.042 0.388 0.718 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -2.067 -0.631 0.804 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.733 -0.275 0.922 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.444 -1.137 0.984 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.563 -0.321 1.042 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.195 1.107 1.120 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.390 -2.352 0.956 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.305 1.039 0.971 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.243 2.046 0.923 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.876 3.331 0.998 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.601 1.729 0.803 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 1.819 1.995 0.039 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.651 1.685 -1.328 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.207 2.486 -2.329 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.929 3.622 -1.982 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.623 4.606 -3.209 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.087 3.969 -0.643 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.530 3.166 0.357 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 1.323 1.621 2.455 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 2.484 1.322 3.202 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.529 -0.004 0.610 0.00 0.00 +0.132 C BRANCH 21 22 ATOM 22 C LIG 1 -4.789 -1.112 -0.435 0.00 0.00 +0.077 A ATOM 23 N LIG 1 -4.144 -1.019 -1.633 0.00 0.00 -0.257 NA ATOM 24 C LIG 1 -4.379 -1.979 -2.554 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -5.241 -3.041 -2.356 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.905 -3.127 -1.140 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -5.682 -2.154 -0.169 0.00 0.00 +0.026 A ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -5.480 1.819 -1.011 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -5.533 1.156 0.362 0.00 0.00 +0.043 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 -4.875 -0.504 1.927 0.00 0.00 -0.378 OA ATOM 31 H LIG 1 -4.275 -0.085 2.567 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 2.947 -0.812 0.884 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 3.339 -1.046 -0.576 0.00 0.00 -0.026 A ATOM 34 C LIG 1 4.414 -0.323 -1.126 0.00 0.00 +0.007 A ATOM 35 C LIG 1 4.795 -0.504 -2.458 0.00 0.00 +0.020 A ATOM 36 C LIG 1 4.111 -1.417 -3.254 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 4.573 -1.637 -4.896 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 3.056 -2.156 -2.726 0.00 0.00 +0.020 A ATOM 39 C LIG 1 2.675 -1.974 -1.393 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 3.240 -2.055 1.744 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 4.717 -2.198 1.975 0.00 0.00 +0.307 C ATOM 42 O LIG 1 5.527 -1.292 2.089 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 5.099 -3.481 2.115 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 6.066 -3.441 2.270 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 11