REMARK Name = BDB007463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.777 -0.875 -0.853 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.581 0.672 -0.933 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.486 1.383 0.064 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.341 2.247 -0.622 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.279 3.033 0.011 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.352 2.934 1.400 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.508 2.067 2.114 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.498 3.892 2.257 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.087 2.184 -1.981 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -3.553 2.727 -2.694 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.566 1.278 1.444 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.049 1.310 -2.268 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -1.592 1.118 -3.383 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.056 0.892 -0.764 0.00 0.00 +0.069 C ATOM 15 C LIG 1 0.395 -0.395 -0.064 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.429 -1.455 -0.694 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.017 -1.659 -1.613 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 0.371 2.237 -0.198 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.694 2.457 1.148 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.653 1.439 2.021 0.00 0.00 -0.204 F ATOM 21 C LIG 1 1.067 3.723 1.608 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 1.467 3.962 3.266 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 1.124 4.801 0.729 0.00 0.00 +0.023 A ATOM 24 C LIG 1 0.810 4.607 -0.614 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.439 3.339 -1.072 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.886 -0.670 -0.321 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.723 -0.189 0.666 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.305 0.064 1.555 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.290 -1.224 -1.341 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.153 -0.437 0.633 0.00 0.00 +0.074 C ATOM 31 C LIG 1 4.499 -1.830 1.181 0.00 0.00 +0.040 C ATOM 32 C LIG 1 5.779 -1.607 1.981 0.00 0.00 +0.052 C ATOM 33 C LIG 1 5.523 -0.256 2.640 0.00 0.00 +0.020 C ATOM 34 C LIG 1 4.921 0.568 1.507 0.00 0.00 +0.024 C BRANCH 32 35 ATOM 35 N LIG 1 6.048 -2.669 2.936 0.00 0.00 -0.327 NA ATOM 36 H LIG 1 5.260 -2.782 3.572 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 6.847 -2.419 3.516 0.00 0.00 +0.118 HD ENDBRANCH 32 35 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.568 -1.520 -2.012 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -3.860 -3.363 -3.107 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.036 -2.999 -1.853 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.938 -3.168 -0.619 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -1.861 -3.985 -1.757 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 6