REMARK Name = BDB009954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.268 -2.055 -0.352 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.413 -0.999 -0.625 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.882 -1.430 -0.417 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.729 -2.756 -0.036 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.744 -3.584 0.246 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.931 -2.993 0.102 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -3.189 -1.707 -0.260 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -2.158 -0.873 -0.509 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.582 -3.120 0.010 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 7.026 -1.811 -0.818 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.529 -1.855 -0.718 0.00 0.00 -0.050 A ATOM 12 C LIG 1 4.777 -2.570 -1.658 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.377 -2.653 -1.561 0.00 0.00 -0.040 A ATOM 14 C LIG 1 2.615 -3.452 -2.584 0.00 0.00 +0.044 C ATOM 15 C LIG 1 2.725 -2.011 -0.490 0.00 0.00 +0.020 A ATOM 16 C LIG 1 3.485 -1.323 0.467 0.00 0.00 +0.012 A ATOM 17 C LIG 1 4.874 -1.245 0.355 0.00 0.00 +0.004 A ENDBRANCH 1 15 BRANCH 6 18 ATOM 18 C LIG 1 -4.166 -3.813 0.365 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -4.205 -4.977 0.723 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.286 -3.063 0.150 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -5.016 -2.160 -0.141 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.402 0.445 -0.865 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.619 1.060 -0.698 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.664 1.060 -0.457 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -3.991 2.170 -1.458 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -3.501 1.645 0.925 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.702 1.853 1.813 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -3.691 0.796 2.159 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 29 ATOM 29 C LIG 1 0.827 0.294 -1.157 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 0.724 1.440 -0.171 0.00 0.00 -0.028 A ATOM 31 C LIG 1 0.687 2.748 -0.681 0.00 0.00 +0.006 A ATOM 32 C LIG 1 0.584 3.850 0.172 0.00 0.00 +0.013 A ATOM 33 C LIG 1 0.520 3.672 1.560 0.00 0.00 +0.055 A ATOM 34 C LIG 1 0.583 2.370 2.075 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.687 1.268 1.220 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 0.428 4.863 2.483 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.162 4.572 3.675 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -0.294 5.889 1.952 0.00 0.00 -0.166 F ATOM 39 F LIG 1 1.650 5.381 2.784 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9