REMARK Name = BDB043732 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.790 0.538 1.408 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -0.751 0.930 0.082 0.00 0.00 +0.086 A ATOM 3 N LIG 1 -0.813 -0.269 -0.625 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -1.150 -1.265 0.286 0.00 0.00 +0.119 A ATOM 5 N LIG 1 -0.979 -0.821 1.518 0.00 0.00 -0.226 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -0.601 2.255 -0.516 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.646 2.891 -0.551 0.00 0.00 +0.033 A ATOM 8 C LIG 1 0.772 4.164 -1.112 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 2.316 4.925 -1.146 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -0.348 4.804 -1.635 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -0.249 6.025 -2.183 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -1.595 4.189 -1.598 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -1.722 2.919 -1.033 0.00 0.00 +0.013 A ENDBRANCH 2 6 BRANCH 3 14 ATOM 14 C LIG 1 -0.464 -0.428 -1.982 0.00 0.00 +0.089 A ATOM 15 C LIG 1 -1.379 -0.003 -2.950 0.00 0.00 +0.166 A ATOM 16 F LIG 1 -2.590 0.442 -2.578 0.00 0.00 -0.202 F ATOM 17 C LIG 1 -1.048 -0.068 -4.299 0.00 0.00 +0.078 A ATOM 18 CL LIG 1 -2.172 0.435 -5.501 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 0.202 -0.545 -4.686 0.00 0.00 +0.023 A ATOM 20 C LIG 1 1.121 -0.966 -3.718 0.00 0.00 +0.008 A ATOM 21 C LIG 1 0.808 -0.922 -2.348 0.00 0.00 -0.012 A BRANCH 21 22 ATOM 22 C LIG 1 1.864 -1.372 -1.356 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 2.619 -0.232 -0.694 0.00 0.00 +0.222 C ATOM 24 N LIG 1 2.547 -0.276 0.690 0.00 0.00 -0.285 N ATOM 25 H LIG 1 1.938 -0.971 1.106 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 3.205 0.607 -1.369 0.00 0.00 -0.275 OA BRANCH 24 27 ATOM 27 C LIG 1 3.145 0.613 1.609 0.00 0.00 +0.033 A ATOM 28 C LIG 1 4.017 1.641 1.250 0.00 0.00 +0.023 A ATOM 29 C LIG 1 4.537 2.500 2.225 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.192 2.333 3.564 0.00 0.00 +0.000 A ATOM 31 C LIG 1 3.334 1.302 3.933 0.00 0.00 +0.002 A ATOM 32 C LIG 1 2.818 0.442 2.961 0.00 0.00 +0.023 A ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 3 14 BRANCH 4 33 ATOM 33 C LIG 1 -1.775 -2.608 -0.028 0.00 0.00 +0.056 C ATOM 34 C LIG 1 -3.168 -2.452 -0.671 0.00 0.00 +0.011 C ATOM 35 C LIG 1 -3.575 -3.642 -1.542 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -3.055 -4.954 -0.973 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -1.529 -4.980 -0.891 0.00 0.00 +0.001 C ATOM 38 C LIG 1 -0.890 -3.590 -0.792 0.00 0.00 +0.011 C ENDBRANCH 4 33 BRANCH 1 41 ATOM 39 C LIG 1 -0.510 2.162 4.660 0.00 0.00 +0.305 A ATOM 40 O LIG 1 -0.680 1.016 3.951 0.00 0.00 -0.403 OA ATOM 41 C LIG 1 -0.658 1.478 2.655 0.00 0.00 +0.270 A ATOM 42 N LIG 1 -0.510 2.789 2.603 0.00 0.00 -0.104 NA ATOM 43 N LIG 1 -0.417 3.230 3.907 0.00 0.00 -0.092 NA BRANCH 39 44 ATOM 44 N LIG 1 -0.487 2.042 5.992 0.00 0.00 -0.312 N ATOM 45 H LIG 1 -0.942 1.222 6.374 0.00 0.00 +0.147 HD ATOM 46 H LIG 1 -0.691 2.893 6.504 0.00 0.00 +0.147 HD ENDBRANCH 39 44 ENDBRANCH 1 41 TORSDOF 8